NMPC 1504-Stigmast-5-en-3β-ol (β-Sitosterol) (222284)
  -OEChem-12162311123D

 80 83  0     1  0  0  0  0  0999 V2000
    8.4283    0.6445   -0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872    0.0123    0.1257 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6661   -1.1090    0.5847 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0573   -1.0191   -0.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6946    0.3603    0.2868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5629   -0.4188    0.8897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3166    1.3472    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    0.5180   -0.3802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1508   -2.3825    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.5493    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -1.9550    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -2.1558    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    0.2524    0.4751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5351    0.0425   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -0.7622   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    1.7012    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -1.9334    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    0.8086   -1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4322   -0.6661   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -0.3133    1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.8086   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    0.5030    0.2650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7406    1.7731    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    0.3345    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130    0.1702   -0.3544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3512    0.9571   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390   -1.3295   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1854    2.4548   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5123    0.4009    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6532   -1.5939   -2.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -1.0087    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672   -1.1253   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    0.3581    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -0.2228    1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.3832    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    2.2158    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -3.1891    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -2.7486   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    1.7370   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    2.4647    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -2.2670   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -2.4429    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -3.0945   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -2.2953    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    0.0298   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    0.8977   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    0.1241   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -0.8588   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    1.5960    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.6533    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   -2.8015    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    0.0550   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    1.7885   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    0.8208   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9544   -1.5905   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.5614   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -1.3958    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -0.1748    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    2.0909   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7975    2.6215    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668    0.3133    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    2.2064   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016    2.0625    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088    2.2738    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698    1.3861    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1020   -0.1285    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012    0.6155   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8822   -0.1928    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409    0.8845   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1513   -1.7996   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719   -1.8528    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3166    2.8620   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0729    2.6604    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0683    3.0059   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4262    0.9750    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3075    0.4563    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7293   -0.6401    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7023   -1.3048   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5830   -2.6622   -2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620   -1.0488   -2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 68  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 17  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  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 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 22  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 24  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  1  0  0  0  0
 21 59  1  0  0  0  0
 21 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 67  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>
222284

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
4
9
6
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
15 -0.28
17 -0.29
19 0.14
22 0.28
51 0.15
68 0.4
8 0.14

> <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 9 11 rings
6 13 20 24 25 26 27 hydrophobe
6 2 3 4 5 7 10 rings
6 4 5 8 12 15 17 rings
6 8 15 16 19 21 22 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>
0003644C00000001

> <PUBCHEM_MMFF94_ENERGY>
90.9091

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.849

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894912962691494840
10076449 9 11383835982963215482
10411042 1 17832142720078186058
11135609 187 18410853248584332891
11135926 11 18259699000522354623
11315181 36 17632860837383960579
12082328 90 18409166619981770583
12236239 1 17989208144091680235
12838862 33 18337379509782536968
13533116 47 18342458102240903018
13690498 29 17987786524120535047
13782708 43 13542465341568485693
14117953 113 18261119573829353044
14251764 18 18343302578599469754
14251764 46 18259704502385562184
14856354 85 16343703249310428493
15131766 46 15794290607525213190
15142383 8 17240198846641461188
15183329 4 18060137631200354107
15352257 5 12103842359007724805
15439362 3 17982163732782906712
15461852 350 18202004364841154580
1577012 14 18411976954032003219
15849732 13 18260832609109029677
18681886 176 17917702539820496131
20105231 36 10159704616242060456
20157964 124 18410014308169195138
21150785 3 17490151919498884705
21298829 104 18334577940605644357
21792934 111 18335973174265083016
23559900 14 18339078314701993961
255183 451 17912371927388375470
2838139 119 18261111898427590197
335352 9 18410580587724291966
350125 39 18335420144953151713
3633792 109 18340491071152922336
4073 2 18113343033286644251
4325135 7 18272370863067426989
4760202 170 18340195333234445469
5104073 3 18189347787725460544
54039377 194 17917145131061195975
59755656 215 18334859398264945875
6009941 240 17385730222093131690
6086070 43 17632293527242487011
6328613 192 18411699885675543795

> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
23.14
2.24
1.21
14.41
0.26
-0.49
-6.8
-4.35
0.18
0.08
1.18
0.2
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1259.421

> <PUBCHEM_SHAPE_VOLUME>
351.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
