NMPC 1548-trans-b-Elemenone (10955018)
  -OEChem-12162311293D

 38 38  0     1  0  0  0  0  0999 V2000
   -2.3510   -1.8484    0.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220   -0.9218    0.2919 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9161    0.5417   -0.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1033   -1.7785   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    1.1684    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    0.3007    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -0.9917    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -1.1621    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    1.4526    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5427   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618    0.7513   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683    1.4975   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    2.1831    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -1.6877   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121    2.2086   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -0.1711   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    0.5232   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356   -2.7700    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -1.9419   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    2.1569   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.3222    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -0.4880    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -0.5507    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -2.0334    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441   -1.8977    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    0.6426   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    1.5305   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    2.3982   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    2.8312    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816    2.1658    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -2.1438   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -1.3605   -2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588    2.4552   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    2.8739    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177    2.4484   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500    0.3161   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -1.0836   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402   -0.4147    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10955018

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.29
11 -0.28
12 0.14
13 -0.3
14 -0.3
15 0.14
16 0.14
2 0.14
25 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
4 0.06
5 0.14
6 -0.12
8 0.49
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 11 15 16 hydrophobe
6 2 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00A7290A00000001

> <PUBCHEM_MMFF94_ENERGY>
51.6169

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410008853581769653
13140716 1 18409446955995316283
13380535 21 18337684091081913209
13380535 76 18338506551354010658
13380536 305 18264770952395921169
13464514 151 18339930329092635996
14648413 74 18412546491932155866
14817 1 15172309880183774358
15219456 202 18339650030577988878
15279308 100 18262521377349019181
15490181 7 17984413316028235476
16945 1 18118698625059290610
17990270 104 18342171133404551255
18186145 218 18263355898543762381
20233049 118 17899696760888143596
20511035 2 18339342133173431042
20600515 1 17690257341033852936
20645477 70 18271515430304862455
20671657 53 17915755179930956326
21501502 16 18408597059287352717
21524375 3 18266168625149202760
21947302 44 18408598175651789076
22344851 341 18261111893794857258
22802520 49 18341343252751727575
23114952 82 18340779164663595878
2334 1 18409730702904198547
23493267 7 17895758542239647536
23526113 38 18271816661535529070
23557571 272 18116440430414042807
23559900 14 18195815068635676902
25 1 17975136444335388341
2748010 2 18409173246214124143
5262128 65 17917158177915728805
58051976 378 18335979878086994285
6049 1 18335999617925283675
633830 44 18338790101665335853
7364860 26 18201996629684246808
74978 22 18335701581486049347
81228 2 17407413438029049130
9709674 26 18411979182861339815

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.38
2.54
1.27
3.41
0.4
-0.13
1.26
1.63
-0.78
0
-0.87
-0.24
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.47

> <PUBCHEM_SHAPE_VOLUME>
188.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
