NMPC 1134-Humulene epoxide II (10704181)
  -OEChem-12162301413D

 40 41  0     1  0  0  0  0  0999 V2000
    3.0084    1.3587    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    1.2472   -0.2904 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1467    0.3128    0.8243 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6086   -1.0805    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    2.3498   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    0.8715   -1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247   -2.1344    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    1.8314    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    0.2486   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -1.9806   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667    1.0824   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -1.2631   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -1.6213    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936    0.5464    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    0.5469   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -2.3159   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    0.4319    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -1.2919    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -1.2024   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    3.0125   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316    2.9887    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    0.2795   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    0.3226   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782    1.7732   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -2.0932    1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -3.1346    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393    1.9853    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9581   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -1.5292   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868   -1.8847    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -1.4852    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    1.5942    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452   -0.0602    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    0.3225    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    1.5969   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878    0.3529   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6912   -0.0773   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -1.8741   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149   -3.4028   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074   -1.9696   -1.8783 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
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  2  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 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>
10704181

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.3
10 -0.28
11 -0.29
12 0.14
13 -0.29
16 0.14
17 0.1
2 -0.04
27 0.15
28 0.15
3 -0.05
31 0.15
4 0.09
5 0.23
6 0.09
7 0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 9 14 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A3553500000001

> <PUBCHEM_MMFF94_ENERGY>
39.4208

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18050853212954464624
10967382 1 18409442574822679881
10980938 120 18340217306096162441
11067466 332 18189638105797181020
11321824 6 18055624268505957366
12011746 2 18191861232683732430
12054548 360 17192643610956244270
12382932 28 18411133675277650512
12696612 119 18264776454175421307
13140716 1 18410013234242768202
13897977 150 18409161143217726177
14181834 199 18263638485552817519
14251711 518 17547571938701338630
14251717 144 18338785746299153711
14251745 187 17986413125868672558
14386348 128 18191886697275551489
14817 1 13143515552874542430
15775835 57 18337672017738939993
15881359 60 17755819166087055470
16945 1 18260268580981738168
20511035 2 18335699494074057610
20645476 183 17606129617288238252
20645477 70 18339634551980136597
20905425 154 18338796706538871471
22721475 48 18121220878784114032
22802520 49 18056789656690233590
2334 1 18338236097253117883
23419403 2 15798153981367271867
23463225 33 18335978696912634113
23557571 272 17344338101880573071
23559900 14 18197512912331584108
2748010 2 18338804536206210042
2897 32 17903635533487375784
3286 77 16987979631740259906
44154327 71 18408610257621762981
66348 1 18121217850853236907
81228 2 17257944117619672147

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.77
2.75
1.28
2.63
0.53
-0.27
-0.87
0.26
-1.1
-0.19
-0.07
0.14
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.519

> <PUBCHEM_SHAPE_VOLUME>
191.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
