NMPC 1464-Salvial-4(14)-en-1-one (42608172)
  -OEChem-12162310573D

 40 41  0     1  0  0  0  0  0999 V2000
    3.2161    1.0860   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666    0.2376   -0.7351 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8018    1.2472   -0.2143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3032    0.1311    0.4006 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1136    1.9930    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    1.5605    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -1.0958   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -0.3539   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.6184    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392    2.2466   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -0.5973    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -2.1194   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.8749    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629   -0.3599    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965    0.5134   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -3.2329   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.7402   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.5265    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.0827    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.7219    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.6205    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    2.2578    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -0.9008   -2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -1.5321   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -1.3836   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443    2.7703   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    1.7353   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    3.0118   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5782    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -0.5324    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -2.7131    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -1.8419   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9009    0.6509    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -0.9317    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046   -0.8288    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    1.5735   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086    0.1772   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191    0.4020   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -3.4242   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -3.9785    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42608172

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.06
12 -0.28
13 0.14
16 -0.3
3 0.06
39 0.15
40 0.15
7 0.14
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 8 14 15 hydrophobe
5 2 3 4 5 6 rings
7 2 3 7 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
028A262C00000001

> <PUBCHEM_MMFF94_ENERGY>
48.3724

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.382

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 16950832644174968672
11067466 332 18267604531489629081
12423570 1 17040573559310979700
13140716 1 18052815046583229120
14817 1 13221757869653439519
14993402 34 18410009974705377732
15001771 113 17980201881092278592
15775835 57 17775568649737538499
15881359 60 17762009373586027990
16945 1 18341884216709707368
20645476 183 17973456678109591564
20645477 70 18334849494756358431
21501502 16 18053099519251965592
2334 1 18340769234678218408
23388829 49 18200864076783294461
23419403 2 16757972635417237705
2748010 2 18265324019713990588
528862 383 18334570261230219898
81228 2 16752130333148855129
8272917 22 18411139109022943159

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.25
2.82
1.27
2.8
1.32
-0.13
-0.07
0.66
-1.3
-0.21
0.29
-0.29
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.644

> <PUBCHEM_SHAPE_VOLUME>
187.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
