NMPC 1511-Tannic acid (16129778)
 OpenBabel01112407083D

174184  0  0  1  0  0  0  0  0999 V2000
    0.5626    1.1239   -0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689   -2.7332   -0.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -2.4666   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -0.2288    0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    2.2496   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591    1.4695    0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -2.2296   -2.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -4.4003   -0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    0.6302   -0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355    4.2173    0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    2.5332   -1.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536   -4.9826   -4.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437   -0.6137   -4.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    2.8918   -4.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -7.8179   -2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -5.3725   -5.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -1.7831   -4.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331    0.5489    4.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407   -7.5490   -3.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -2.9312   -6.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    5.2973    5.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256    0.5084   -6.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    2.8855    6.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    4.6526    2.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    7.3369    0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    7.1230    1.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154   -2.8746   -3.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    0.2954   -2.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133    4.1588   -3.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -0.6372    2.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678    2.3220    2.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3964   -5.9183   -7.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1881   -1.1884   -6.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063    5.2197   -3.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    3.3828   -8.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712    5.9973   -8.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    8.7836   -4.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3727   -3.4744   -7.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    5.5363   -6.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -5.2815    4.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -3.5066    7.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    8.4861   -7.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -5.6146    6.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    6.1547    4.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0133    1.4121    5.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0110    3.8609    5.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -1.4955    0.0447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7477   -1.3261   -0.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4820   -0.1836   -0.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3321   -0.0323    0.2691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7877    1.0347    0.3348 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7892    0.2247   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999   -2.9647   -1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -3.4032   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    0.3518   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950    3.2183    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -4.1990   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -3.2759   -2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920    0.4877   -2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    2.5302   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    3.1390    2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746    3.7257    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887   -4.0792   -2.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -2.0720   -3.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469   -5.4704   -1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793   -4.4008   -3.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    1.6863   -2.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -0.6524   -2.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    1.9626    2.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833    4.2763    2.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -5.1534   -3.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -1.8986   -4.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -6.5653   -2.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -4.2620   -4.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    1.7163   -4.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   -0.6387   -4.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    3.5887    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    4.9876   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -6.4195   -3.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -3.0119   -5.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    1.8091    4.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    4.1712    4.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    0.5437   -4.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    2.9363    4.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    4.7094    1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    6.0987    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    5.9711    1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170   -3.8014   -4.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    0.4088   -4.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    4.0253   -4.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -0.5900    4.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0659   -3.7479   -5.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    1.7343   -4.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2892    3.4505    2.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    5.1513   -5.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -1.8453    4.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    3.6374    3.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5535   -2.4754   -5.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6689   -4.9071   -5.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    1.8870   -6.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.8651   -3.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337    6.4117   -4.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285    4.9947   -6.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218   -1.9953    5.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -2.9572    4.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7674   -4.7878   -6.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6504   -2.3804   -6.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    4.1298   -4.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    3.1651   -6.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    6.1266   -7.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    7.5260   -5.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1954    2.4581    3.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0662    4.8885    3.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2589   -3.5399   -7.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    4.2797   -5.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -4.2078    4.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -3.2683    6.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756    7.3843   -6.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -4.3643    6.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2336    4.9378    4.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3561    2.5325    4.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8717    3.7722    5.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -1.6460    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -1.2027   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -0.0593   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -0.1088    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349    0.9224    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -0.5668    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    0.2454   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518   -3.1148   -3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583   -1.2307   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -5.6201   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -5.3692   -2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    2.5765   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -1.5327   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    1.1553    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    5.2342    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    2.5897    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    5.1030   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -8.4140   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -5.0550   -6.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -1.5664   -5.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603   -7.2487   -4.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -1.9806   -6.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    5.0142    5.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    1.4386   -6.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    1.9667    6.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    7.9580    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3566    6.8619    2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0885   -1.5760   -5.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3353   -5.8935   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    1.0199   -6.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    2.7657   -2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    6.4950   -3.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    4.0232   -7.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -1.1490    6.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -2.8577    3.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7836    1.4884    3.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5940    5.8169    3.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1605   -5.5920   -7.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7033   -0.4673   -6.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    5.9894   -4.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    2.5371   -8.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    6.9174   -9.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631    8.7090   -3.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5601   -2.5167   -7.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    5.4027   -7.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989   -6.0508    4.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.6890    7.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    9.2371   -6.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -5.4922    7.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5513    5.9449    5.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5392    0.6292    4.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2699    2.9297    5.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 53  1  0  0  0  0
  3 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 52  1  0  0  0  0
  6 60  1  0  0  0  0
  7 53  2  0  0  0  0
  8 54  2  0  0  0  0
  9 55  2  0  0  0  0
 10 56  2  0  0  0  0
 11 60  2  0  0  0  0
 12 71  1  0  0  0  0
 12 88  1  0  0  0  0
 13 72  1  0  0  0  0
 13 89  1  0  0  0  0
 14 75  1  0  0  0  0
 14 90  1  0  0  0  0
 15 73  1  0  0  0  0
 15140  1  0  0  0  0
 16 74  1  0  0  0  0
 16141  1  0  0  0  0
 17 76  1  0  0  0  0
 17142  1  0  0  0  0
 18 81  1  0  0  0  0
 18 91  1  0  0  0  0
 19 79  1  0  0  0  0
 19143  1  0  0  0  0
 20 80  1  0  0  0  0
 20144  1  0  0  0  0
 21 82  1  0  0  0  0
 21145  1  0  0  0  0
 22 83  1  0  0  0  0
 22146  1  0  0  0  0
 23 84  1  0  0  0  0
 23147  1  0  0  0  0
 24 85  1  0  0  0  0
 24 94  1  0  0  0  0
 25 86  1  0  0  0  0
 25148  1  0  0  0  0
 26 87  1  0  0  0  0
 26149  1  0  0  0  0
 27 88  2  0  0  0  0
 28 89  2  0  0  0  0
 29 90  2  0  0  0  0
 30 91  2  0  0  0  0
 31 94  2  0  0  0  0
 32106  1  0  0  0  0
 32160  1  0  0  0  0
 33107  1  0  0  0  0
 33161  1  0  0  0  0
 34108  1  0  0  0  0
 34162  1  0  0  0  0
 35109  1  0  0  0  0
 35163  1  0  0  0  0
 36110  1  0  0  0  0
 36164  1  0  0  0  0
 37111  1  0  0  0  0
 37165  1  0  0  0  0
 38114  1  0  0  0  0
 38166  1  0  0  0  0
 39115  1  0  0  0  0
 39167  1  0  0  0  0
 40116  1  0  0  0  0
 40168  1  0  0  0  0
 41117  1  0  0  0  0
 41169  1  0  0  0  0
 42118  1  0  0  0  0
 42170  1  0  0  0  0
 43119  1  0  0  0  0
 43171  1  0  0  0  0
 44120  1  0  0  0  0
 44172  1  0  0  0  0
 45121  1  0  0  0  0
 45173  1  0  0  0  0
 46122  1  0  0  0  0
 46174  1  0  0  0  0
 47  2  1  0  0  0  0
 47 48  1  6  0  0  0
 47123  1  0  0  0  0
 48 50  1  1  0  0  0
 48124  1  0  0  0  0
 48  3  1  0  0  0  0
 49 47  1  1  0  0  0
 49125  1  0  0  0  0
 49  4  1  0  0  0  0
 50 52  1  0  0  0  0
 50126  1  1  0  0  0
 51 49  1  6  0  0  0
 51127  1  0  0  0  0
 51  5  1  0  0  0  0
 52128  1  0  0  0  0
 52129  1  0  0  0  0
 53 57  1  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
 56 61  1  0  0  0  0
 57 63  1  0  0  0  0
 57 65  2  0  0  0  0
 58 64  1  0  0  0  0
 58 66  2  0  0  0  0
 59 67  1  0  0  0  0
 59 68  2  0  0  0  0
 60 62  1  0  0  0  0
 61 69  1  0  0  0  0
 61 70  2  0  0  0  0
 62 77  1  0  0  0  0
 62 78  2  0  0  0  0
 63 71  2  0  0  0  0
 63130  1  0  0  0  0
 64 72  2  0  0  0  0
 64131  1  0  0  0  0
 65 73  1  0  0  0  0
 65132  1  0  0  0  0
 66 74  1  0  0  0  0
 66133  1  0  0  0  0
 67 75  2  0  0  0  0
 67134  1  0  0  0  0
 68 76  1  0  0  0  0
 68135  1  0  0  0  0
 69 81  2  0  0  0  0
 69136  1  0  0  0  0
 70 82  1  0  0  0  0
 70137  1  0  0  0  0
 71 79  1  0  0  0  0
 72 80  1  0  0  0  0
 73 79  2  0  0  0  0
 74 80  2  0  0  0  0
 75 83  1  0  0  0  0
 76 83  2  0  0  0  0
 77 85  2  0  0  0  0
 77138  1  0  0  0  0
 78 86  1  0  0  0  0
 78139  1  0  0  0  0
 81 84  1  0  0  0  0
 82 84  2  0  0  0  0
 85 87  1  0  0  0  0
 86 87  2  0  0  0  0
 88 92  1  0  0  0  0
 89 93  1  0  0  0  0
 90 95  1  0  0  0  0
 91 96  1  0  0  0  0
 92 98  2  0  0  0  0
 92 99  1  0  0  0  0
 93100  2  0  0  0  0
 93101  1  0  0  0  0
 94 97  1  0  0  0  0
 95102  2  0  0  0  0
 95103  1  0  0  0  0
 96104  2  0  0  0  0
 96105  1  0  0  0  0
 97112  2  0  0  0  0
 97113  1  0  0  0  0
 98107  1  0  0  0  0
 98150  1  0  0  0  0
 99106  2  0  0  0  0
 99151  1  0  0  0  0
100109  1  0  0  0  0
100152  1  0  0  0  0
101108  2  0  0  0  0
101153  1  0  0  0  0
102111  1  0  0  0  0
102154  1  0  0  0  0
103110  2  0  0  0  0
103155  1  0  0  0  0
104117  1  0  0  0  0
104156  1  0  0  0  0
105116  2  0  0  0  0
105157  1  0  0  0  0
106114  1  0  0  0  0
107114  2  0  0  0  0
108115  1  0  0  0  0
109115  2  0  0  0  0
110118  1  0  0  0  0
111118  2  0  0  0  0
112121  1  0  0  0  0
112158  1  0  0  0  0
113120  2  0  0  0  0
113159  1  0  0  0  0
116119  1  0  0  0  0
117119  2  0  0  0  0
120122  1  0  0  0  0
121122  2  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
16129778

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
3570

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
46

>  <PUBCHEM_CACTVS_HBOND_DONOR>
25

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
31

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0YMGDAAAAAAABVAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACCAAkIAAAiAEGiMgdJzKGNRqieyOlwBUPuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy]tetrahydropyran-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [2,3-dihydroxy-5-[oxo-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-[oxo-(3,4,5-trihydroxyphenyl)methoxy]phenyl]-oxomethoxy]-2-oxanyl]methoxy]methyl]phenyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[2,3-dihydroxy-5-[[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_NAME>
[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,3-bis(oxidanyl)-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-bis(oxidanyl)-5-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-phenyl]carbonyloxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-tris(oxidanyl)benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3-galloyloxy-4,5-dihydroxy-benzoyl)oxy]tetrahydropyran-2-yl]methoxycarbonyl]phenyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
LRBQNJMCXXYXIU-PPKXGCFTSA-N

>  <PUBCHEM_XLOGP3_AA>
6.2

>  <PUBCHEM_EXACT_MASS>
1700.1729741

>  <PUBCHEM_MOLECULAR_FORMULA>
C76H52O46

>  <PUBCHEM_MOLECULAR_WEIGHT>
1701.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
778

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1700.1729741

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
122

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
100  109  8
101  108  8
102  111  8
103  110  8
104  117  8
105  116  8
106  114  8
107  114  8
108  115  8
109  115  8
110  118  8
111  118  8
112  121  8
113  120  8
116  119  8
117  119  8
120  122  8
121  122  8
47  2  5
48  3  6
49  4  6
51  5  5
50  52  5
57  63  8
57  65  8
58  64  8
58  66  8
59  67  8
59  68  8
61  69  8
61  70  8
62  77  8
62  78  8
63  71  8
64  72  8
65  73  8
66  74  8
67  75  8
68  76  8
69  81  8
70  82  8
71  79  8
72  80  8
73  79  8
74  80  8
75  83  8
76  83  8
77  85  8
78  86  8
81  84  8
82  84  8
85  87  8
86  87  8
92  98  8
92  99  8
93  100  8
93  101  8
95  102  8
95  103  8
96  104  8
96  105  8
97  112  8
97  113  8
98  107  8
99  106  8

$$$$
