NMPC 321-3,5-stigmastadien-7-one (12444466)
  -OEChem-10152314343D

 76 79  0     1  0  0  0  0  0999 V2000
    2.3299    2.9758    0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -0.7073    0.7799 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6382    0.6647    0.6456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5395   -0.2504    0.6778 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1655    0.5598    0.7678 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6977   -0.4095   -0.3322 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4062   -1.5958   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    1.5424    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    1.0189    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -1.7581   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622   -0.5602   -0.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5989   -1.2737    1.0614 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2039   -1.4228    2.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553    1.9127    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    0.8361   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -1.3609   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048   -0.6475    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.2894    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    1.9466    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -2.5294    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927   -1.3889   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638    0.9496   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -0.0496   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149   -0.0560   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7463    0.6629   -0.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9259   -0.2604   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490    1.2716   -1.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0706   -1.4913   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2731    0.4592    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635    2.2509   -2.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    1.0754   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    0.0580   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.2021    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    0.0735   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012   -1.1639   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -2.6044   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    2.6017    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    1.4477    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    0.8131    2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    1.7735    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -2.3875    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -2.3147   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831   -1.5763    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -1.5622    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -0.8705    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -2.4208    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -0.9190   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -2.3980   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288   -1.4291    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257    0.1289    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982   -1.3271    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -0.7942    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -2.3255    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231    2.9252    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -3.2044    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -2.2955   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -3.1105    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484   -1.7104   -2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254   -2.1281   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7757    1.9005   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989   -0.8231   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    0.6994   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    0.0943   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173    1.5002    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7101   -0.6199    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0073    0.4791   -2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044    1.8070   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532   -2.0856   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3421   -1.2177   -2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8616   -2.1477   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0224   -0.1932    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6555    0.7561   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1850    1.3568    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884    3.0075   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1676    2.7675   -3.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    1.7421   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  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  9  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  2  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 23  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  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
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  2  0  0  0  0
 22 60  1  0  0  0  0
 23 25  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 64  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 65  1  0  0  0  0
 27 30  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12444466

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
11 0.14
14 0.49
15 -0.14
19 -0.14
21 0.14
22 -0.15
24 -0.29
5 0.06
54 0.15
60 0.15
63 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 20 hydrophobe
1 30 hydrophobe
3 26 28 29 hydrophobe
5 2 3 4 8 9 rings
6 11 15 16 21 22 24 rings
6 12 17 23 25 26 27 hydrophobe
6 2 3 5 6 7 10 rings
6 5 6 11 14 15 19 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>
2

> <PUBCHEM_CONFORMER_ID>
00BDE33200000006

> <PUBCHEM_MMFF94_ENERGY>
91.7885

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9007052448870263438
106641 1 11241975893209424153
10670039 82 17386001741826507373
10693767 8 17988364776251719406
11135609 12 11527943465282108072
12011746 2 18411992368785237834
12236239 1 16773805791788177083
12838862 33 18201152240063542408
13540713 4 18124036985808541538
13690498 29 18266739263553578495
13782708 43 18410006676587517955
14068700 675 16200437948661446976
14251764 18 13118289204263900547
14294032 229 16270544945290678753
14849402 71 12973899138497794847
14856354 85 17561082536822430159
14931854 50 18336561447541126294
150020 25 18335699473501197399
15082195 135 18338807831127523996
15119646 104 17274832337207705879
15183329 4 18342741801925822241
15188451 53 13830132780224234545
15419008 47 18260550030880313533
15475509 35 12534807997857357388
17349148 13 17131567089058563370
18222031 100 17989489606863977730
18608769 82 17967820483597128851
20028762 73 17489594437456122054
21033648 29 17896035602158886752
21424621 283 16877662344517443881
21521239 73 18060139851192251862
21792961 116 18334867090752307618
21859007 373 18261657239026154048
221357 26 18342460331049380560
22224240 67 11530484445766176689
22393880 68 18337950189896739482
23559900 14 18272654597133729808
23569914 152 17477196133391823087
23576562 1 18266182918552132869
2838139 119 18040425586595213463
3004659 81 18343582957900636170
3009799 131 18343019990825335442
312425 54 10447660114549372359
335352 9 18272378585571625630
3633792 109 18059861674956166328
3882209 13 17473252185648135918
4015057 19 18060140989580008665
4098825 35 18343022164854396461
484989 97 18271532021168083587
59682541 35 9079107847842208791
59755656 215 18407761430265711090

> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
19.84
2.36
1.77
18.07
0.52
0.23
1.54
11.28
-0.21
0.04
0.3
0.32
2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1272.854

> <PUBCHEM_SHAPE_VOLUME>
346.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
