NMPC 1123-Hexane,2-phenyl-3-propyl (570586)
  -OEChem-12162301383D

 39 39  0     1  0  0  0  0  0999 V2000
   -1.1271    0.3466   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    0.8303    0.7192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5289    0.8061    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.1760   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    0.4831    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760    0.4386   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -2.0743    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    2.3384    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    0.9997   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -3.5443    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    0.5374   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    0.1273    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    0.2202   -1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -0.1898    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -0.1433   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    0.8550   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    0.3236    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    0.4012    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404    1.8973    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -1.4319   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -1.4361   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    0.8239   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -0.6484   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -1.8441    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -1.9124    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710    2.6029    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    2.9215    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    2.6655    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687    2.0923   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477    0.6094    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8090    0.7208   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -3.8340   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -3.7548   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -4.1718    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.8469   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079    0.0903    2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    0.2636   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -0.4721    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383   -0.3884   -0.9507 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  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
570586

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 0.14
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
5 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 8 hydrophobe
1 9 hydrophobe
4 1 2 3 6 hydrophobe
4 1 2 4 7 hydrophobe
5 1 3 4 6 7 hydrophobe
6 5 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0008B4DA00000002

> <PUBCHEM_MMFF94_ENERGY>
32.0614

> <PUBCHEM_FEATURE_SELFOVERLAP>
43.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17704080573232968718
10906281 52 17917159376465286168
116883 192 17910384323528190479
12500047 106 18409444817085934038
12592029 89 17604430682918746371
13538477 17 18187648037248637394
14115302 16 18335424573375488420
14648413 74 17984975157569410617
14911166 2 18341895186225090301
14993402 34 18260833678455854365
15207287 21 17917710171565826982
15279307 12 18113053835610575482
15279308 132 18412538821320927945
15342168 16 14780416568391570278
15375358 24 18060132176338687152
15848700 24 17775278348508621437
15852999 172 18342747290456676998
16752209 62 18339079268105696425
16945 1 18411145722734801072
18186145 218 18342164571227714717
187816 3 18342741788682503285
20201158 50 17489871522833265636
20233049 118 18408598149935168097
20279233 1 17632860836967267902
20600515 1 18270099293208627144
20645476 183 18113623403923755903
20645477 70 16486977254639633188
20871999 31 18338239391514022711
22713019 99 17775289330902956319
23402539 116 18130213883198633949
23402655 69 16225767393598638572
23526113 38 17632295670473202890
23557571 272 18197501933803668880
23558518 356 17981871241129464189
23559900 14 18341894113305971672
23598291 2 17458059395772365862
26918003 58 13901902302231607301
2748010 2 17985545791250621896
3084891 72 18341611482249900339
3250762 1 17908697681080344737
366044 4 18409163295064991251
43471831 8 18194680363359548963
57426455 114 18341323465832133201
58051976 100 17894354405708765583
633830 44 18201993322929070949
74978 22 18336264664340831212
81228 2 17916884416911739704
81539 233 18042960983284251495
8272917 22 16806161026291246857
9981440 41 16336625868739940761

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.14
2.42
1.22
2.84
2.65
-0.14
-1.83
-1.56
1.87
0.75
-0.82
-0.19
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.201

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
