NMPC 1490-Solagenin (155860)
  -OEChem-12162311063D

 73 78  0     1  0  0  0  0  0999 V2000
   -3.4737   -0.8344   -0.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135    0.3143    1.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -3.3232    0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531   -0.2606    0.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    1.0185   -0.1382 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0276   -0.3324    0.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0158    0.8651    0.5289 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4389   -0.5182   -0.3043 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3463    0.6322    0.2379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3020   -0.6514    0.4840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0617   -1.3419   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343    0.4942   -0.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2494    2.1341    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.4884   -0.1358 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7163    2.0330    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -1.8877    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531   -0.9229    0.1621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2841    0.3465   -0.0959 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4656   -2.0555   -0.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7083    1.2206   -1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7346    1.5505    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    0.7076   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   -1.1379   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824    2.7849    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    0.4490   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241    1.3884    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819   -0.0261    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -0.7328   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2439   -0.2008    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4916   -1.2932    0.1983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8790   -1.9081    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290   -0.3559    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488    1.1631    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -0.4761   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    0.5093    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074   -1.0247    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -1.5258   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973   -2.3091    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    2.0778    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    3.1192    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    1.7186   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    2.3113   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    2.7912    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -2.0445    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -2.6870   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918   -0.9787    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -2.0879   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    2.2241   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576    1.1334   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758    0.4958   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.4856    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451    2.5651    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    1.7338   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    0.5380   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    0.0397   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140   -1.1885   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852   -2.0823    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    3.1774    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768    2.6473    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    3.5452    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161    0.4840   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    1.3753   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7929    2.0632    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642    1.6481   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2300   -0.4089   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -1.5350   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -4.0051   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377    0.6373    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078   -0.5855    2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504   -2.0876    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9997   -2.3546    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6644   -1.1557    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0368   -2.6956   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 29  1  0  0  0  0
  3 19  1  0  0  0  0
  3 67  1  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 46  1  0  0  0  0
 18 25  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 26  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 27  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 28  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 28 30  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155860

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.28
18 0.56
19 0.28
2 -0.56
23 0.06
26 0.06
27 0.45
29 0.28
3 -0.68
4 -0.57
67 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
5 1 7 10 14 18 rings
5 5 6 7 10 11 rings
6 12 17 21 23 26 27 rings
6 2 18 25 28 29 30 rings
6 5 6 8 9 13 15 rings
6 8 9 12 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000260D400000001

> <PUBCHEM_MMFF94_ENERGY>
120.1321

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.237

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261107513640534216
10050765 1 18194965145133893344
10595046 47 18341332218933342849
11646440 116 18131073748794567400
11719270 70 18408037421160405370
11963148 33 18335695078642878131
12107183 9 17621887487204060368
12166972 35 18335143110988949676
12236239 1 17632860819249328384
12516196 113 18202002135589844200
12596602 18 17489311862576899578
12838862 33 18339623613004193584
13073987 5 18342177717663392641
13533116 47 18343865498414513946
13685833 64 18410576205960844601
13782708 43 18041840584961781926
13914758 101 15574703673470061381
14251764 18 18202566202192369401
14347332 77 18411981339293722349
14394314 77 18272377434410452625
14849402 71 17845935263533193104
14856354 85 15626221356079269677
15064981 113 14056986240462098963
15131766 46 16011301221720463654
15142383 8 11240006641555279850
15183329 4 18413386535916414151
15196674 1 18339644425672080384
15840311 113 17749113336129952420
15927050 60 17551790748049059820
17349148 13 17917999369299780965
17492 89 18123751950968989166
1813 80 17313393300662614532
18335252 114 8214150624720125595
18335252 98 18409169939585542363
18608769 82 18338797926663420635
19319366 153 18408881841590153534
19377110 9 17988929946301578379
19489759 90 15430035448847691605
19841028 212 18041554737397492322
21130935 74 18272374113957419194
21197605 99 18413109485363199606
21236236 1 18412262796948379305
21267235 1 18413394224235038598
21623969 137 18408888433947708158
22149856 69 18271821089925964387
22224240 67 18341607149266020474
23516275 137 17273724037972582223
23522609 53 18125756515259276793
23559900 14 18267015231917693361
23569914 152 17327423976052033503
23569917 315 18334018289472774794
23569943 247 17903359208921298202
24771750 20 17899991721910027972
3004659 81 18186519891469563800
335352 9 18411139148268609598
3383291 50 18334859445905998827
34797466 226 17274830181297926412
350125 39 18341896286280199561
3545911 37 18410293627045708986
3633792 109 18334566916020610269
4073 2 18259992569303538395
4093350 32 16916791752122615358
4325135 7 18342172271576218175
4340502 62 18342177774115165430
44880568 143 16950561065351580685
46194498 28 17749105625286926340
5104073 3 18266182738063370537
58260988 393 16415487017497241850
59755656 215 18335985286205128782
6086070 43 16988264405969753225

> <PUBCHEM_SHAPE_MULTIPOLES>
614.49
19.36
2.43
1.09
5.56
0.28
-0.32
6.07
2.35
-0.51
0.17
0.53
-0.2
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1323.127

> <PUBCHEM_SHAPE_VOLUME>
337.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
