NMPC 124-1S,5aS,5bR,9S,11aR,11bS)-9-(formyloxy)-1-isopropenyl-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cycopenta(a)chrysene-3a-carboxylic acid (467405)
  -OEChem-10102316173D

 97101  0     1  0  0  0  0  0999 V2000
    5.7762   -0.0645   -0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4356    2.3727    0.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711    1.0853    1.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1025   -2.2235   -0.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    1.2302    0.0196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2781    0.8105   -0.7062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0133   -0.0747    0.2501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0281   -0.2465    0.2062 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4997    0.1452    0.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4256   -0.5851   -0.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2882    0.6883   -0.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1591    1.1433   -0.3163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0692    2.2296   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    2.0461   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915   -1.1244    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -1.4761    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459   -1.5987    0.3472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6491    1.6958   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    2.4673   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    1.3058   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -1.2129    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    1.9573    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    0.2027   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312    0.1182   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778   -1.1612   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    0.6129    2.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700   -0.1112   -0.2814 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7775   -1.0962    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -3.0521   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    1.3792    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    2.0888    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378    2.1044   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284   -3.2115   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930   -3.9754    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262   -1.2667   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933   -1.2426    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9149   -0.8227    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8124    0.6168   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2818   -1.7546   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.5315   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593    0.1991    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793   -0.9322   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    0.6749   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.8739   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    3.1970   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147    2.6430   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    2.7122   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -2.0570    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -0.7831    2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -2.0670   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -2.1257    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346   -1.5070    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362    2.6205   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    1.2950   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.0023    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    3.1460   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -1.9062    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -1.6869   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    1.3262    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    2.8520    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    2.3303    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -0.1003   -2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    0.9296   -2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -0.6839   -2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5976   -0.1498   -1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4913    0.7810   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3850   -1.8938   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362   -0.9272    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.2436    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    1.6986    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    0.2457    2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145   -0.5099   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -2.1080    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751   -0.8246    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -3.3701    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    2.3303    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    3.0398    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    1.5290    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548    1.6821   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325    2.0844   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    3.1586   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -2.8229   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635   -4.2780   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -2.7595   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641   -3.8138    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250   -5.0228    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1258   -3.8490    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6018    2.8312    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846   -2.2492    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3522   -0.5844    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7072   -0.8730    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    0.7152   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4986    1.2942    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883    0.9611   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796   -1.6743   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2776   -1.5078   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3033   -2.7978   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 35  1  0  0  0  0
  2 30  1  0  0  0  0
  2 88  1  0  0  0  0
  3 30  2  0  0  0  0
  4 35  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 41  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 42  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 11 30  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 43  1  0  0  0  0
 13 19  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 18  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 25  1  0  0  0  0
 17 29  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
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 27  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 28  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  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 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
467405

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 0.06
2 -0.65
27 0.28
3 -0.57
30 0.66
35 0.66
36 0.06
4 -0.57
88 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 30 anion
3 20 31 32 hydrophobe
3 29 33 34 hydrophobe
3 37 38 39 hydrophobe
5 10 11 17 24 25 rings
6 5 6 7 8 15 16 rings
6 5 7 9 12 13 19 rings
6 6 8 10 11 14 18 rings
6 9 12 20 21 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
000721CD00000001

> <PUBCHEM_MMFF94_ENERGY>
173.6999

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.046

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18113623361401422380
10119406 146 17894916230444546666
10670039 82 17168139005819050092
11135609 99 18341893017783538478
11135926 11 18261670381077102942
11477941 20 16515678927561311631
11505856 67 14202772595442862143
117089 54 18336270149220680043
11963148 33 18334285445339743810
11991303 11 14418140646571058928
12082328 90 18131351882444794822
12104220 1 18201721704512064289
12166972 35 18040155128305069436
12236239 1 18343584040538856337
12645989 146 18261393381477076229
13690498 29 17894905218622659565
13782708 43 18272370922648771615
13811026 1 18410288151516223248
13947934 56 18409445917235813357
14040222 275 18042143028401050340
14068700 675 18411139147256370152
14856354 85 18411698781979627893
15021287 119 17749394771375751661
15064986 266 17968669318445687259
15082195 135 17461165623479393188
15183329 4 18040994025479928722
15301273 46 13254793526367273192
15352257 5 18410291411064448718
15361156 5 17967823764260870781
15439362 3 17983580707128128365
15510800 12 17917160416406463550
16728433 281 16445572863905835501
18393751 57 16974753920399033129
18603816 31 17560506392371078999
18608769 82 18334855004993430508
18681886 176 18335413587255392344
21033648 29 14836139736452118041
21130935 74 18412261766176937922
21267235 1 18334014995052425320
23522609 53 18117589325117496020
23559900 14 18411129242823980249
23569943 247 18190174581968498762
249057 3 18260268543038929222
3004659 81 18040712576373423768
335352 9 18260267447679818078
3383291 50 18408321094654236146
3504750 166 18272646905084978175
4098825 35 18408039628641369276
44802255 64 17676755480796583111
484989 97 18409731802674692218
4918590 53 18271807955757691912
504579 68 17967521394410988895
54039377 194 18342459257729563142
6009941 240 17988645151695189921
6691757 9 14836401453925074887
999808 66 18060420218036024662

> <PUBCHEM_SHAPE_MULTIPOLES>
779.12
23.97
3.25
1.45
37.55
1.62
-0.06
13.14
2.82
-3.93
0.3
-0.65
-0.29
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1636.062

> <PUBCHEM_SHAPE_VOLUME>
437.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
