NMPC 268-2-methylnonane (13379)
  -OEChem-10132317243D

 32 31  0     0  0  0  0  0  0999 V2000
    1.0145    0.0046   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -0.2710    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367   -0.1676    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -0.0445    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.1304   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160   -0.1062    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695    0.1487   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    1.3750   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -1.0579   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172   -0.0116    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -0.6758   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    1.0269   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -1.3001    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    0.3853    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    0.4917    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -1.1958    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.2126    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    1.1735   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -0.4886   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -1.1391    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    0.5446    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    1.1631   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -0.5470   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    1.5434   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    2.1176    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    1.5619   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -0.9988   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   -0.8781   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231   -2.0810   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2287    0.1719   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364   -1.0245    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236    0.6977    0.8769 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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13379

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
27
17
29
14
5
10
19
2
25
21
7
9
28
4
26
6
16
3
12
30
13
8
18
31
22
11
24
23
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
3 4 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000344300000001

> <PUBCHEM_MMFF94_ENERGY>
1.3461

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14634588263731828723
11287383 113 18334016129103061763
114248 4 18187644721718507737
14123238 8 15285359522615717387
14251717 144 17274826809437538542
177051 138 12175628381983568232
17834072 33 18342454898057708293
17834076 25 15936411134608968899
18186145 218 18114180826206632088
190213 19 18342738524385772778
20645477 70 18272655606377587334
20719005 15 16732700545531338379
20724930 37 11097852986570876888
22485316 2 16558742429860260183
23402539 116 17749096804141147751
23402655 69 18410856577094101876
42788 4 18260265248767390545
522135 26 17846499231698914658

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
10.98
0.93
0.88
9.18
0.14
0
0.36
1.59
-1.13
0.14
-0.29
-0.09
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
360.987

> <PUBCHEM_SHAPE_VOLUME>
137.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
