NMPC 1185-kolavenic acid (6441458)
  -OEChem-12162302013D

 54 55  0     1  0  0  0  0  0999 V2000
    6.0948    0.3443   -1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074   -1.0815    0.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -0.2582    0.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5513    0.9719    0.8257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8679    0.0608   -0.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5680    2.0696   -0.2982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7260    1.1527   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831    2.3938   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932   -1.4343    1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.4879    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -1.2340   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    1.5435    2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    0.5343    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -2.6976    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293    3.3863    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -2.4506   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -0.0857   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651   -1.1257   -1.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -0.5393   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -1.9573    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    0.1930   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -0.2738   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408   -0.6552   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    1.7062   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129    1.4687   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    0.7452   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    3.1014   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    2.9059   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -1.1830    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -1.6793    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    1.3166    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -0.2519    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    0.7544    2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    2.1916    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    2.1575    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -0.2052    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    1.4737    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637    0.7124    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -3.3779    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -3.2191    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    3.8911    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    3.2298    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    4.0776   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -3.3406   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.6478   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -0.9468   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843   -0.4937   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -2.1018   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   -0.7031   -2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -2.5568    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -1.9710    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -2.4807   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    1.2002   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    0.0680   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 54  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 17  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6441458

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
11 -0.28
14 0.14
16 -0.29
17 0.14
18 0.14
19 -0.28
2 -0.57
20 0.14
21 -0.14
22 0.71
44 0.15
5 0.14
53 0.15
54 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 22 anion
6 3 4 5 6 7 8 rings
6 3 5 9 11 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
006249F200000001

> <PUBCHEM_MMFF94_ENERGY>
76.5932

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.519

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18341893004814253242
11045515 52 18187082845396920652
11315181 36 18202284685099390272
12293681 25 16885270114557544211
12553582 1 18408317804666426603
12596602 18 13901905639511230990
12788726 201 18262508195988912361
13544653 18 17988641972907492777
13631057 29 18341049705081364438
13675066 3 11025803098337248172
14142880 1 18197793102400624513
14790565 3 17979072683100004329
16945 1 18262502785021124753
17349148 13 17967253075134954610
17357779 13 18272362126624100503
17492 54 18261941999615552879
18927931 339 18336558144305204126
19784866 240 17202763842917710631
200 152 18342740728062841082
20871999 31 18335411357777001517
21452121 71 18337678632062734388
23402539 116 18408039589432684908
23419403 2 17701790337398723593
23557571 272 18271814484377324820
23559900 14 18264199378327965824
238078 22 18343024406194166368
2748010 2 17755006838033102051
3178227 256 18336278834567355265
394222 165 13826449631542010723
4280585 95 18263348330637163792
5283173 99 18187917366074101372
9709674 26 18049431840936186411

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
10.03
2.94
1.45
17.26
0.86
0.23
-4.55
-4.06
-1.89
0.15
-0.97
0.2
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
898.367

> <PUBCHEM_SHAPE_VOLUME>
254.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
