NMPC 211-28-O-β-D-glucopyranosyloleanolate (14189384)
  -OEChem-10132317023D

102107  0     1  0  0  0  0  0999 V2000
    8.6568   -1.4087   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966   -0.0157    0.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612    0.0131   -1.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -1.1373   -0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -1.9444    2.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7446   -3.1565    1.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133   -4.1040   -0.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -1.6892   -3.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602   -0.1647    0.5003 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1323    0.3265   -0.5457 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3918   -0.6194   -0.8002 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0802    1.0977    0.8562 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9995   -0.9701    0.6086 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7694   -0.7088    1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    1.6897   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443   -1.6524    1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137   -1.6605    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328    2.4447   -0.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4538    0.8504   -1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    0.6571    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    0.1895   -1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    1.8344    0.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2150   -1.3394   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    1.5950    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3753   -0.7953   -0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1523    1.5631   -1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -1.8761   -1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -0.4676   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    2.2571    1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    3.9583   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411    2.7078    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    4.7940   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882   -3.1310    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -1.6783    2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    4.1910    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    0.5104   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    6.2362    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    4.8554   -1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -1.2702    0.4237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8715   -1.6936    1.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6187   -2.9565    1.0468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0161   -2.3682   -1.3262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1316   -2.8358   -0.3884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5318   -2.1279   -2.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    1.2167   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898    0.0053    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -1.2227    2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.1088    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -2.5936    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   -1.9097    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    2.3589   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    1.5446   -2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    0.0420   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -0.3314    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815    0.5548    2.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788    1.1840   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    0.3570   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -1.0380   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -2.1672   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -1.7874    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    2.5448    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    1.1571    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    0.1635    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    1.9960   -2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743   -2.2206   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -2.7304   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -1.6998   -2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276   -1.3667   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362    0.2102   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    3.0347    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    1.9272    2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    2.7573    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    4.3477   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    4.1230    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    2.5999   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    2.3572    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527   -3.6183    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018   -3.2367   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -3.7108    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -2.3324    2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -0.6741    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240   -2.0540    2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    4.7366    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    4.3209    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    6.2613    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    6.8618    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642    6.6986   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    5.3023   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    3.8690   -1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    5.4675   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1288   -1.3088    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.9991    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856   -0.8838    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9776   -3.8386    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -3.1116   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9766   -2.1369   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   -1.1315    2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9426   -3.0401   -3.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3011   -1.3487   -2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2038   -3.9576    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8687   -4.7294   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -0.8817   -3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 91  1  0  0  0  0
  2 36  1  0  0  0  0
  2 39  1  0  0  0  0
  3 36  2  0  0  0  0
  4 39  1  0  0  0  0
  4 42  1  0  0  0  0
  5 40  1  0  0  0  0
  5 97  1  0  0  0  0
  6 41  1  0  0  0  0
  6100  1  0  0  0  0
  7 43  1  0  0  0  0
  7101  1  0  0  0  0
  8 44  1  0  0  0  0
  8102  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 45  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  2  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 25  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 18 51  1  0  0  0  0
 19 26  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 24  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 28  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 31  1  0  0  0  0
 22 36  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 28  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 32  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 35  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 35  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 40  1  0  0  0  0
 39 92  1  0  0  0  0
 40 41  1  0  0  0  0
 40 93  1  0  0  0  0
 41 43  1  0  0  0  0
 41 94  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 95  1  0  0  0  0
 43 96  1  0  0  0  0
 44 98  1  0  0  0  0
 44 99  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14189384

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
21
26
31
32
15
28
29
9
22
19
14
10
13
6
27
4
18
8
17
2
30
16
20
23
12
11
25
3
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
100 0.4
101 0.4
102 0.4
12 0.14
15 -0.28
18 0.14
19 0.14
2 -0.43
22 0.06
25 0.28
26 -0.29
3 -0.57
36 0.66
39 0.56
4 -0.56
40 0.28
41 0.28
42 0.28
43 0.28
44 0.28
5 -0.68
6 -0.68
64 0.15
7 -0.68
8 -0.68
91 0.4
97 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
3 17 33 34 hydrophobe
3 32 37 38 hydrophobe
6 11 13 17 21 25 28 rings
6 12 15 18 20 22 24 rings
6 18 22 30 31 32 35 rings
6 4 39 40 41 42 43 rings
6 9 10 11 13 14 16 rings
6 9 10 12 15 19 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <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_CONFORMER_ID>
00D8834800000001

> <PUBCHEM_MMFF94_ENERGY>
176.4033

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18186519878278927818
11062273 23 18268994190108555185
11115154 58 18261110807838316777
11135609 149 18194952175208788269
11297750 10 18343293799238781977
11331351 85 18201164338670171121
11607047 403 18123182674703048408
11763715 3 18263666059048458581
11991303 11 18045216047384248261
12106331 60 18409450267463164998
12539747 363 18272660064210931800
131258 43 18336836406488407652
13690498 29 18413106139008390164
13692115 27 18339919424745242593
13782708 43 18202001002388715890
14068700 675 18408323306382506045
14114206 34 18113328701017615913
14856354 85 18269273452823641156
15131766 46 14639716415860120044
15361156 5 18411420600699897305
15444296 121 18411422796493847825
15444296 8 18410296917655413637
15448158 91 18202565090123219118
15876981 60 18260558787780436853
15968369 26 17395296175319043217
16114785 44 16556511370829354929
16989713 51 18272931601012587990
16992752 21 18336839640635224124
17686467 74 18411415142598337064
19841028 212 17843112873926835719
21033650 10 14707198916788087687
21223535 225 13623797307085794830
21639891 77 18202000993060556921
21796203 349 17975729317558414483
3388396 114 17898314906891285460
3504750 166 17899408693780153248
397830 11 17846488241426270008
4144715 1 18055076463525359944
42767 28 16298654075650045495
44280117 145 18337677413288547660
4756326 101 13973139605858477403
504843 32 17975130942778512917
5080951 261 18200307715494717857
508180 173 15285355141343005149
513202 73 18343021086411416959
6058803 2 17897169022870060288
613672 6 18265595754042679235
6673363 416 18339654412732456740
6691757 9 18128542566281498825
6697151 62 18267007544600836551
6700243 42 17913805793102242140

> <PUBCHEM_SHAPE_MULTIPOLES>
858.54
18.52
6.21
2.33
18.67
8.23
-0.6
-24.9
-1.78
-12.7
-0.26
-1.5
-1.25
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1822.578

> <PUBCHEM_SHAPE_VOLUME>
471.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
