NMPC 1392-pentylbenzene (10864)
  -OEChem-12162307273D

 27 27  0     0  0  0  0  0  0999 V2000
   -1.4510    0.0618    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    0.0274   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    0.0659   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -0.0017    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301    0.0246   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279   -0.0750    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    1.2134   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   -1.2014   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    1.1753    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521   -1.2394    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306   -0.0510    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    0.9496    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961   -0.8079    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    0.9062   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -0.8585   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    0.9547   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -0.7900   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039    0.8955    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -0.8675    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742   -0.9802   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466   -0.0932    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5538    0.7925   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.1733   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -2.1323   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    2.1005    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -2.1943    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -0.0807    0.9065 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 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10864

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
10
14
7
5
4
13
3
6
8
12
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.15
11 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.14
5 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 hydrophobe
4 1 2 3 4 hydrophobe
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00002A7000000001

> <PUBCHEM_MMFF94_ENERGY>
15.1418

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17989488524257814787
114248 4 10519982664998464089
12251169 10 18412824698422897623
12346645 6 18201721743166314982
14123238 8 18410293623167356111
14252887 29 18186524280319609002
15775835 57 17703506683375514688
20279233 1 17749393667711412171
20645477 70 18336823100637396775
20767249 442 15410895150061997749
20871998 22 18055636110416763606
21119208 17 7925912582236042835
22485316 2 16805322206235374635
23048698 100 18201723950758224123
23402539 116 18342167865884044109
26918003 58 18333731321268594377
276578 36 16343704313671150990
4047638 21 12895351101302796126
42 15 18260268534211591731
449060 50 18261392294845237812
4990 188 11095887068512954565
5374978 207 18342177756777066849
69090 78 18334855043738281259

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
8.96
1.15
0.83
11.54
0.02
-0.04
0.22
2.18
-1.23
0.02
0.12
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.495

> <PUBCHEM_SHAPE_VOLUME>
131.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
