NMPC 470-6-hydroxy-1,4,7-trimethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydrophenanthrene-1-carboxylic acid (44368677)
  -OEChem-11112300553D

 55 57  0     1  0  0  0  0  0999 V2000
   -4.2187    0.2432    0.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    1.6531   -1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -0.9696    0.9090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4210    0.0866    0.7070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2433   -0.0496   -0.6276 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4930    0.8880    0.4567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0157   -0.5347    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    1.5258    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -2.3888    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    1.9223    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703   -1.5149   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -2.4771   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.3398   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897   -1.0613    2.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    0.2381   -0.6079 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7436   -1.3444   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.4851   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -0.9778   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304    0.7306   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    0.7449   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -0.1426    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428    0.7100    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628    0.8933    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -0.1283    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    0.9137    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    1.6292    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    2.2581    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -2.6978    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -3.1395    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    2.1304   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    2.8774    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   -1.6189   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -1.8451   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -2.2756   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -3.4996   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    1.6390   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    2.2477    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.3717    3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -0.1128    2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -1.7988    2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -2.3584   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201   -1.8511   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -0.7854   -2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    0.0589   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    1.5753   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    0.2403   -2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767    0.9806   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528   -0.0099   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387    1.6595   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909   -1.1737    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724    0.3665    2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    1.7544    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9096    0.4112    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1451    0.7851    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944    1.9497    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44368677

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
7
5
10
12
6
8
9
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
15 0.14
16 -0.29
18 0.14
19 0.66
2 -0.57
21 -0.29
22 -0.3
23 0.28
3 0.14
41 0.15
5 0.06
50 0.15
51 0.15
52 0.15
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 22 hydrophobe
6 3 4 5 9 11 12 rings
6 3 4 6 7 8 10 rings
6 6 7 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
02A5032500000001

> <PUBCHEM_MMFF94_ENERGY>
72.9132

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18337096969121368690
10863032 1 18130788962276738919
10906281 52 18271254901752344008
10948715 1 18040718034965412823
11315181 36 16773809104020267316
11578080 2 16629110169115914891
12173636 292 18272651203893177463
12403814 3 17821723944790716055
12592029 89 16805881793208246288
12633257 1 18261669363464967284
12670546 56 15357694189004352760
12788726 201 17703239390428464096
12969540 114 18411976928214252821
13140716 1 18268988868037017448
13224815 77 17846504781186973294
13544653 18 15410897383481979840
13583140 156 16878208814771021105
14251751 93 18335134285342066845
14787075 74 18041288754889173577
14790565 3 18129109913854052729
15295992 7 17822015362464093480
15375358 24 17989484134711587126
16945 1 18131635573228907000
17349148 13 18410847755711135418
17834072 14 17988356078942197464
17980427 23 18192139602921516012
18186145 218 18413102866443699261
18222031 100 9439396930486309272
19765921 60 18040429971340208227
19784866 9 17604421899473223296
200 152 15985108509372843470
20691752 17 17532074167477964597
20871999 31 18271805769793794303
21682296 61 12036267439585450096
23227448 37 18115036327883729701
23402539 116 18340756105290151204
23557571 272 17916013741230989810
23559900 14 18131353021133218214
25 1 18411139108606413063
2748010 2 17983012542425215192
296302 2 17060053778787569344
34934 24 18131346410413769074
5104073 3 18337104691651642800
5283173 99 15051463652064436993
59755656 520 17530690922027012458
7226269 152 18337659867878204104

> <PUBCHEM_SHAPE_MULTIPOLES>
461.59
9.14
2.06
1.68
1.79
0.74
-0.26
-3.47
0.5
-0.99
0.05
0.43
0.09
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.189

> <PUBCHEM_SHAPE_VOLUME>
258.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
