NMPC 1066-gamma-Elemene (6432312)
  -OEChem-12162303043D

 39 39  0     1  0  0  0  0  0999 V2000
   -1.0690    0.9326    0.3660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6864   -0.4833   -0.1834 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1420    1.8904    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -1.0247    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    1.3521    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -0.0260    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046    0.8861    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -1.5048   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146    1.5128   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   -0.3371   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -1.5868   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -2.2973    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    1.7284   -1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -1.7152   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.6726   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -0.3980   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    2.8669    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    2.0871   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -1.9914   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -1.2103    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    1.3021    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    2.0796    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    0.4122    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640    1.8989    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486    0.3471    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    1.7785    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -0.7685   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   -1.5750   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -2.5198   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -3.0256    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -2.2574    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    2.1503   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    1.4939   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -1.8889   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -1.8571   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.4910   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904    0.2442   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    1.5128   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    1.0443    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  2  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6432312

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.28
11 0.14
12 -0.3
13 -0.3
14 0.14
15 0.14
2 0.14
26 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.14
5 0.14
6 -0.28
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
3 10 14 15 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0062263800000002

> <PUBCHEM_MMFF94_ENERGY>
44.0688

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18270689662248589982
11206711 2 18336822082376245574
11322862 65 18337114466939205095
12138202 97 18261948553176061613
12423570 1 14521410708778951313
12932764 1 18114476556659781138
13024252 1 16298396759631999377
13296908 3 17989496208212991286
13299463 15 18338794619200570084
14614273 12 18334859402581233110
14817 1 13222734597104433541
15001771 113 18196944476696590417
15775835 57 18261392183081012541
15906896 17 16701189568882230217
161256 15 18196365055364325152
16945 1 18115290298053419747
17357779 13 18267573792372002511
18619055 16 18265330612720950332
19868273 293 18040995077456713772
200 152 17775280616282547662
20645476 183 17678184793180632346
20711985 344 18261660563050402491
20871999 31 18408598162957019085
21501502 16 18343591720140458378
21524375 3 17027112208319087205
22721475 48 18267586981963282570
22802520 49 18192422185593048159
2334 1 18413111671369457082
23419403 2 17629453527441781281
23557571 272 18411709789864990364
23559900 14 18269551647130788818
25 1 17977941285481379557
2748010 2 18269826661585051872
74978 22 18264490585927182130
81228 2 18334851770830380721

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.16
2.43
1.36
4.73
0.41
-0.04
0.92
1.7
-1.29
0.12
-0.93
-0.26
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.592

> <PUBCHEM_SHAPE_VOLUME>
183.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
