NMPC 125-1S,5aS,5bR,9S,11aR,11bS)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid (3010927)
  -OEChem-10102316173D

 81 85  0     1  0  0  0  0  0999 V2000
   -7.0405    0.9377   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -2.8512    1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -1.2391    2.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -0.8768   -0.0068 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8065   -0.7669   -0.6955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3065    0.5585    0.0665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6926    0.2394    0.1454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8417    0.6397    0.5412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1459    0.2740   -0.3774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6376   -0.6814    0.1698 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7869   -1.1232   -0.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5913   -1.8303   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    1.5688    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279   -2.1593   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421    1.6244    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -1.2933   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -2.1011   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -0.5552    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    1.1733    0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4541    1.8695   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543   -1.4822    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -0.2585   -2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -0.8210   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458    0.5226   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    0.9196    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299    0.7254   -0.6956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9669    1.9781   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725   -1.7153    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8466   -1.7839   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8707   -0.5765    1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512    2.6084   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    2.8764   -1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837    3.5995    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323    0.9026   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.1110    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    0.5645   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -1.4135    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -2.7858   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634   -2.1192   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    1.3312    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    2.5778    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -2.8211   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -2.6618    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    2.1215   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144    2.2635    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732   -0.5590   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644   -2.1474   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341   -3.1123   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886   -1.8074   -2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771    1.1052    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    1.8331   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224    2.8009    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -0.8588    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -1.6374    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923   -2.4728    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -0.1945   -2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -0.9271   -2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    0.7354   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -0.6871   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601   -1.5832   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    0.3291    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    1.1244   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    1.8555    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    1.0416    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    0.1207    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510    0.6275   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058    2.1932    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2915    2.8460   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712   -2.7211   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386   -1.8040   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368   -1.7775   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513   -0.7568    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4474   -1.3765    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665    0.3630    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4611    0.2443   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    2.3688   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    2.5831   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    3.9468   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799   -3.2491    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    4.6377    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    3.3977    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 75  1  0  0  0  0
  2 28  1  0  0  0  0
  2 79  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 36  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 37  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 26  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 24  1  0  0  0  0
 19 31  1  0  0  0  0
 19 50  1  0  0  0  0
 20 27  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 24  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3010927

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
46
26
39
40
37
42
34
17
33
6
28
41
35
32
22
10
24
29
23
7
18
13
25
44
14
30
47
21
1
20
43
15
9
36
48
8
49
45
4
19
5
38
3
27
12
16
11
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.06
19 0.14
2 -0.65
26 0.28
28 0.66
3 -0.57
31 -0.28
32 0.14
33 -0.3
75 0.4
79 0.5
80 0.15
81 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 18 29 30 hydrophobe
3 2 3 28 anion
5 9 11 19 23 24 rings
6 4 5 6 7 13 15 rings
6 4 6 8 10 12 16 rings
6 5 7 9 11 14 17 rings
6 8 10 18 20 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
002DF16F00000002

> <PUBCHEM_MMFF94_ENERGY>
161.7771

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.983

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18342729703071567383
10595046 47 18410011074227431429
10906281 52 17774460346876287687
12107183 9 17977945683305968184
12166972 35 18409453587193121621
12236239 1 18260546697536889303
12596602 18 18187364333274025995
12788726 201 17203339896520829705
13224815 77 18131918143628019322
13533116 47 18113896027147293978
13583140 156 18114474395795444008
13782708 43 17822290145771220963
13811026 1 18408600392392990587
13878862 14 18263905726881653444
14787075 74 18412829118239709395
14790565 3 18271528696878584221
15001296 14 18199186372474030980
15183329 4 18343019974215230253
15196674 1 18413952789095383549
15788980 27 18334016069195240923
17349148 13 17846781784538447353
17844677 252 18408890611765100597
18681886 176 18202562883058310402
20511986 3 18271234023599533980
20715895 44 18053099523937771181
21033648 144 18336819909444826820
21033648 29 17385712612785428429
21267235 1 18272662233285161206
21315764 268 18261668182386176693
22149856 69 17632026290847487075
23522609 53 17914363344587882881
23559900 14 18130512925071691878
23569914 2 17393270669075475773
255183 451 17700707155622106222
3004659 81 18411981338908412036
335352 9 18342178861074019270
3411729 13 18336262448908080064
34797466 226 18060707182386582549
350125 39 18342458144610164700
3680242 22 18341052917241888723
4073 2 18041284369152668619
4325135 7 18202563973626452613
4340502 62 17895473725941975842
474 4 18410015455151998030
5104073 3 18409453566192786057
5283173 99 18335699378416298549
6036956 94 16249399570857015448
6086070 43 18116418263808026276
67856867 119 18412259545193509796
77296 10 18335985350070332575
8988823 20 18113333098757950762

> <PUBCHEM_SHAPE_MULTIPOLES>
661.52
14.61
3.06
1.51
11.58
1.22
-0.22
2.29
0.43
-3.54
0.03
-0.2
-0.24
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1405.946

> <PUBCHEM_SHAPE_VOLUME>
366.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
