NMPC 1503-stigmast-4-en-3-one (stigmast-4-en-3-one)5484202
  -OEChem-12162311113D

 78 81  0     1  0  0  0  0  0999 V2000
   -8.1337    0.6761   -0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    0.0046   -0.0172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7027   -1.0873   -0.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0685   -1.0403    0.1717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7206    0.3527   -0.0949 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5134   -0.3654   -0.8551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3541    1.3685   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -2.3661   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    0.4893    0.5461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7587    1.5203    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -1.9098   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -2.1575   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    0.2825   -0.4431 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5697   -0.0711    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040   -0.7314    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577   -2.0861    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    1.7873   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944    0.5740    2.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710   -0.2188   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    1.8088   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    1.8537    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2704   -0.6576   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9900    0.6348   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512    0.4182   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    0.1598    0.2626 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3466    0.9397    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -1.3609    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663    2.4528    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    0.4480   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7151   -1.7189    1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -0.9159   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -1.1864    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    0.4121   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -0.0969   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    2.2116    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309    1.4921   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -3.1273   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -2.8028    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    1.6182    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    2.4678   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -2.3316   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.2736   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477   -3.1377   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -2.0891   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -0.0111    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -0.9986    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7569    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -0.0189    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533   -2.2982    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9901   -2.8834   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0639   -1.3076   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962   -0.0086   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    2.3083   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    2.1611   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    2.1817    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5619    1.9253    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7182    2.7406   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8353   -1.5434   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959    1.4872   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155    0.0092   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188    0.5516    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753    0.7963    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554   -1.8299   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605   -1.8310    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597    2.9836    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139    2.7310   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164    2.8182    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2333    0.5759   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7068   -0.6071   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3965    1.0124   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667   -1.4326    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
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  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
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  4  5  1  0  0  0  0
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  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
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  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
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 10 40  1  0  0  0  0
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 11 42  1  0  0  0  0
 12 16  1  0  0  0  0
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 12 44  1  0  0  0  0
 13 19  1  0  0  0  0
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 17 21  1  0  0  0  0
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 17 52  1  0  0  0  0
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 18 54  1  0  0  0  0
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 19 24  1  0  0  0  0
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 30 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5484202

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
15 -0.28
16 0.14
21 0.06
22 -0.14
23 0.49
63 0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 20 hydrophobe
1 30 hydrophobe
3 26 28 29 hydrophobe
5 2 3 6 8 11 rings
6 13 19 24 25 26 27 hydrophobe
6 2 3 4 5 7 10 rings
6 4 5 9 12 15 16 rings
6 9 15 17 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0053AEAA00000001

> <PUBCHEM_MMFF94_ENERGY>
90.8634

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.775

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18407762534161990042
10076449 9 11097855181726608734
10411042 1 17836366322176490135
11315181 36 17917715716938318241
11719270 70 18343582915368240422
12236239 1 18040155127819343518
12838862 33 18340193142568100149
13533116 47 17894908504626081786
13914758 101 17095519561270555149
14251764 18 18334013900284112462
14347424 109 18335977602708934146
14394314 77 18334296470203735528
15183329 4 18408613560657257812
15301273 46 13912322373764373415
15461852 350 17561080345418288767
1577012 14 18408039624378258454
15849732 13 18409449202590448028
17093844 174 18260548952753006761
18681886 176 18271520992071427521
18927931 339 7853567986136623209
19841028 212 17458618979252416178
20105231 36 8214142979620803409
20281389 69 18408041805931410084
20511986 3 18335696135230401015
20554085 129 17775275054896608986
21033648 29 17346303956785071442
21130935 74 18334575755011045194
21150785 3 15410895158483276893
21792934 111 18339631279695078944
23559900 14 18272366516792983057
24771293 8 18273221875934773564
335352 9 18411419531184293837
34797466 226 12175616292125325554
350125 39 18411698794495602092
4073 2 17968662756484570010
4093350 32 17240756251370215074
5104073 3 18340215188276294424
5381727 24 15791735205569806921
59755656 520 16950282931865142147
6371009 1 18413394232503817417
7226269 152 17989211451569887410
99344 41 18410855460766881086

> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
22.88
2.27
1.21
16.59
0.29
-0.46
-6.83
-1.56
0.12
-0.05
0.75
0.17
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1264.767

> <PUBCHEM_SHAPE_VOLUME>
349.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
