NMPC 209-22, 23-dihydroxy spinasterol (441837)
  -OEChem-10132317023D

 80 83  0     1  0  0  0  0  0999 V2000
   -8.4105    0.5637    0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    0.0091   -0.3007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6704   -1.0752   -0.8798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7183    0.3983   -0.4840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1112    0.5226    0.2554 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5725   -0.3456   -1.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0742   -0.9883   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    1.3809   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    1.5585   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -2.3537   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160   -0.7812   -0.0376 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6120   -1.8892   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    0.2893   -0.5117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9040    1.7327   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362   -0.0932    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977   -2.0185    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462   -2.0485    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3717   -0.7254    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    0.7241    1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515    1.7891    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1013    0.4938   -0.1150 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0616   -0.1857   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157    1.8158   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    0.4435   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9595    0.1440    0.4419 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2810    0.9175    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847   -1.3837    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128    2.4353    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821    0.4522   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409   -1.7823    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -0.8920   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164    0.4933   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.0480   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    1.4909   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553    2.2232   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658    1.6855    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    2.5018   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -3.1078   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -2.8076    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603   -0.8992   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -2.2766   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850   -2.2831   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.0335    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    1.6842   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    2.6752   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -0.1250    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -0.9960    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    0.7622    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795   -2.9183    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -2.0752    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -3.0162    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050   -1.6329    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4276   -0.7288    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    0.5913    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896    0.0243    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    1.7369    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3862    2.0126    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8709    2.6260   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2172    0.3792   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -1.2758   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    0.0558   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    2.1635    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    2.1964   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.3111   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    1.5184   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.0571   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3226    0.6666    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    0.5134    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260    0.7433    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050   -1.8516    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532   -1.8297   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182    2.7838    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441    2.7443   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    2.9550    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3811    1.0100    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3228    0.6116   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984   -0.6077    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814   -1.4993    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716   -2.8684    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131   -1.3162    2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 67  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 10  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 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  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 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  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 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  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 24  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 25  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 68  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 69  1  0  0  0  0
 27 30  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441837

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
5
3
2
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
16 0.14
17 -0.29
21 0.28
3 0.14
4 0.14
51 0.15
67 0.4
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 23 hydrophobe
1 30 hydrophobe
3 26 28 29 hydrophobe
5 2 3 6 10 12 rings
6 13 22 24 25 26 27 hydrophobe
6 2 3 4 7 8 9 rings
6 4 5 7 11 16 17 rings
6 5 11 14 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006BDED00000001

> <PUBCHEM_MMFF94_ENERGY>
91.535

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18410575084947986982
10319926 262 18339632438407749891
10939801 23 18338234968674075924
11315181 36 18343586256699484505
11719270 70 18342459214336934318
12236239 1 17821731645340068991
12596602 18 18335416877205557650
12838862 33 18410002231448912373
13533116 47 17822006489900183082
13673619 4 13551188896788000246
13685833 64 14056719046145437308
13782708 43 13984657066909087288
13914758 101 16588301653401502965
14251764 18 18333731334259114646
14347424 109 18410005521562776650
14394314 77 18333730221673161432
15183329 4 18335993016602605012
15352257 5 12757149078366786544
15461852 350 17489303135366839047
15849732 13 18410575098207637020
16090146 7 12247403466132053028
18603816 31 15068628244445696481
18608769 82 18341056307147621059
19841028 212 17458618970614943866
20105231 36 9583514335541425701
2026 5 14058097774220197984
20281389 69 18409166606273903396
20554085 129 17632005377950343026
21033648 29 17845637266723713608
21130935 74 18408040710905193106
21150785 3 13183021817345925468
22224240 67 18413389843115176295
23035841 295 13406793332898569817
23559900 14 18271806861095282481
23569943 247 16589414299208193146
24771293 8 18273219681596778117
335352 9 18410577305266803093
34797466 226 11600003263218345578
350125 39 18412261748765167772
4073 2 17896042212456265010
4093350 32 16845295977749644694
5104073 3 18410300245532205888
59755656 520 16877664595576588907
7226269 152 17847064397966295842

> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
22.83
2.24
1.25
13.49
0.27
-0.34
-6.55
-6.77
0.37
-0.1
1.22
0.28
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1259.351

> <PUBCHEM_SHAPE_VOLUME>
351.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
