NMPC 1502-stigmast-4; 22-dien-3-one (6442194)
  -OEChem-12162311113D

 76 79  0     1  0  0  0  0  0999 V2000
   -8.0025   -0.1727   -1.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553    0.5325    0.3497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4813   -0.7388   -0.1235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9123   -0.8351    0.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7191    0.4086   -0.0727 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6337    0.2790   -0.3082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5070    1.7460   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -1.8614    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    0.3848    0.3980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9814    1.7389    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -1.2263   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -2.1244   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    0.6523    1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1580    0.1600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8405   -0.9828    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -2.1991    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920    1.5063   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590    0.6274    1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5043    1.3636   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432   -1.1477   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    2.6344   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    0.7594   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9257    0.0060   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    0.3193    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443   -0.0748   -0.5824 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8114   -1.5729   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5528    0.9087   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -2.5586   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0928   -1.8799    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    2.3491   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -0.7034   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.8531    1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    0.3391   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.4069   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    1.7519   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848    2.6949    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493   -2.7325   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -2.1978    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    1.9548    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    2.5721   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -1.4043    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -1.6850   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -2.9996    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -2.1809   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    0.6246    2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -0.1524    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545    1.5989    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    1.0401    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -2.2875    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932   -3.1201    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983    1.4977   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195    2.4946    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    1.6520    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890    0.4737    2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274   -0.0478    2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9654    2.1252   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8815    1.4997    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4407   -2.1318   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    3.0619    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    3.2270   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    2.7961   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    0.8383   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    0.2541    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125    0.0544   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -1.7593   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854    0.8914    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    0.5854   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406   -3.5872   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -2.3504   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   -2.5050   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9046   -1.2641    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052   -2.9244    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081   -1.7380    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397    2.4190   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295    2.7756   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650    2.9705   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  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 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  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  9  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 14  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 11  1  0  0  0  0
  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
 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 16  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 23  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 23  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 24  2  0  0  0  0
 22 62  1  0  0  0  0
 24 25  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>
6442194

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
18
27
8
26
9
19
17
21
2
14
20
24
10
23
7
12
5
4
11
3
22
13
6
15
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
14 0.14
15 -0.28
16 0.14
19 0.06
20 -0.14
22 -0.29
23 0.49
24 -0.29
25 0.14
58 0.15
62 0.15
63 0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00624CD200000001

> <PUBCHEM_MMFF94_ENERGY>
83.2103

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.044

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18338518646805212688
11135609 187 18337676442594602080
11315181 36 18060142067959762257
11524674 6 16988842786991297287
11578080 2 16734653179477467479
11719270 70 18130787841781236046
12166972 35 18131071554214264544
12236239 1 18187365437328105408
13533116 47 18131073702356872722
13782708 43 17989207074650306190
13811026 1 18342175566681258294
13914758 101 18040714736182616101
14251764 18 18202848764075400296
15183329 4 18411142424743087186
15461852 350 17417812880786582933
1577012 14 18059868241956081968
18681886 176 18341325699384224729
19611394 137 17750812128422430827
21130935 74 18202286879580330226
21267235 1 18337114557487050075
21279426 13 18410016511766966934
21781055 127 17774443764340075947
21792934 111 18339348713902209240
23522609 53 18124066552923394272
23559900 14 18340200894694224481
23569917 315 18343025501760149751
249057 3 18261393381672404309
3004659 81 18334009497246366793
335352 9 18410011056678251925
350125 39 18409729569212537700
4073 2 17968663851733047890
5104073 3 18271815669603487904
59755656 215 18334858286122026598
59755656 520 16950562199059851195
6081469 158 18187358814541393525
6328613 192 18408605863727645088
99344 41 18409446986545753790

> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
22.21
2.55
1.08
11.87
0.27
-0.38
1.3
5.09
2.42
0.16
-0.52
-0.01
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1271.269

> <PUBCHEM_SHAPE_VOLUME>
347.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
