NMPC 1495-spinasterol (5281331)
  -OEChem-12162311073D

 78 81  0     1  0  0  0  0  0999 V2000
    8.4369    0.1643   -0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -0.4873    0.1161 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4431    0.7419   -0.5019 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7052   -0.4414   -0.4312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1818   -0.3976    0.1345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6832   -0.2912   -0.4518 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9016    0.8323   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -1.7455   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -1.7423   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    1.0184   -0.1724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5397    1.8829   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    1.2286   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567   -1.4581   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    2.1166    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -0.4751    1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770    1.9560    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -1.1226    0.1880 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2578    1.1495    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -0.6882    1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -1.3289   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0724    0.0708   -0.5751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4925   -2.6173    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -0.7952   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -0.2959    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5033    0.0270   -0.3817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8660    1.5384   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5657   -0.9108    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783    2.4684   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0343    1.9873    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3334   -2.3852   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    0.6218   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810   -0.4620   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -0.5216   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652   -1.8077   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -2.6691   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -1.9242    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -2.6020   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    1.1873   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    2.7033   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    2.3006    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    1.4878    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    1.6049   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -1.3629   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -2.4714   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561    3.0917    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679    2.1398    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -0.3346    2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718    0.3295    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -1.4171    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    2.8406    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -0.9012    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206    2.1358   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4460    1.1149    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -0.4481    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -0.1172    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -1.7490    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -1.5900    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123   -2.0625   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0385    0.2461   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   -2.9666    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -3.2051    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -2.8745   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -0.9793   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    0.0095    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571   -0.1255    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4551   -0.2068   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8385    1.6689   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6135   -0.7878    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5517   -0.6330   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390    2.1596   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996    2.4705   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2513    3.4982   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1022    1.9083    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8071    1.4119    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3462    3.0375    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2573   -2.5596   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4227   -2.7591    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1710   -2.9801    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 64  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 20  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 51  1  0  0  0  0
 18 21  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 24  2  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 66  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 67  1  0  0  0  0
 27 30  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281331

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
13
7
6
2
12
11
10
14
8
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
14 0.14
16 -0.29
17 0.14
21 0.28
23 -0.29
24 -0.29
25 0.14
3 0.14
4 0.14
50 0.15
63 0.15
64 0.4
65 0.15
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 22 hydrophobe
1 30 hydrophobe
3 26 28 29 hydrophobe
4 24 25 26 27 hydrophobe
5 2 3 6 11 12 rings
6 2 3 4 7 8 9 rings
6 4 5 7 10 14 16 rings
6 5 10 13 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050963300000001

> <PUBCHEM_MMFF94_ENERGY>
83.8329

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.114

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18041000605918686081
10050765 1 18122906700718892526
100830 39 18410855435166096733
10299344 5 18260830405685227055
10674148 151 18187362143431419000
10906281 52 18335434460337618607
11578080 2 16986292036057646744
12166972 35 18410576232200679521
12236239 1 18131070441964985483
13533116 47 13973699290813385380
13811026 1 18410572907119947587
13885169 127 18410856572978482615
14251764 18 18113615698715399699
14856354 85 16343977019211178413
14933364 13 18410011035620140045
15131766 46 15265058238921313208
15183329 4 18408598150567748529
15461852 350 17489579075159398661
1577012 14 18187640276617390587
15849732 13 18412826906489924743
16087824 20 18339362967949728613
18608769 82 18335700516318634757
19611394 137 17970359316053957603
21033648 29 18339631339640050248
21130935 74 18412262818244108355
21267235 1 18411422821108084702
21279426 13 18410853227294021797
21315763 28 18412825811415545679
21792934 111 18271514318277597856
221357 26 18412826881020742276
23522609 53 18043556991448606581
23559900 14 18338793524453401632
23569943 247 17750786641322404795
249057 3 18272370905743007894
255183 451 17842847616725425614
3004659 81 18334011709323374616
335352 9 18411136965275320926
350125 39 18410572864334194804
3633792 109 17846225405700515459
4073 2 18114747160684304626
4093350 32 17418096486051481974
4098825 35 18411136943932333317
4339292 15 16271633599710875375
5104073 3 18335135427819224843
59755656 215 18409730634216454998
6086070 43 17417804080308740705
6328613 192 18412265047368687801
7226269 152 18272370846141103417

> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
22.56
2.5
0.97
9.2
0.16
-0.3
1.36
0.8
2.62
0.07
0.03
0.07
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1265.793

> <PUBCHEM_SHAPE_VOLUME>
349.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
