NMPC 246-2-Hexyl-1-octanola (545551)
  -OEChem-10132317173D

 45 44  0     0  0  0  0  0  0999 V2000
   -0.0883   -2.3313    0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -0.1886   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    0.3337    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.3197    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725   -0.0386   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -0.0737   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -1.7176   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.5537    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    0.5342    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    0.2060   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216    0.1666   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3566    0.7361    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3592    0.7747    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711    0.3692   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6669    0.3556   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347    0.2297   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    1.4284    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -0.0246    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    1.4145    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -0.0495    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    0.3027   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923   -1.1270   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    0.2645   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -1.1627   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -2.0929   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -2.0436   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    1.6448    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    0.1916    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    0.1800    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    1.6256    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036   -0.8842   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079    0.6091   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -0.9255   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785    0.4976   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    0.3453    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905    1.8279    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    0.4816    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834    1.8683    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104   -3.2925    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7892   -0.7173   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5146    0.7743    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7167    0.7748   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946   -0.7306   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5148    0.8200    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933    0.6624   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 39  1  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 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
545551

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
39 0.4
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0008530F00000001

> <PUBCHEM_MMFF94_ENERGY>
4.375

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 17989207054056242749
12714333 28 17704071793755534109
13533116 47 18201154352844807642
14123256 10 17346599672881649441
14251764 18 18187078468492436147
14251764 46 14418132916078493041
17834072 8 17275385412804609592
17834076 25 18410573985225531533
187816 3 17561084713352575138
20238998 120 9223234039699136603
20281389 69 18334572443633184628
20621476 8 18202846534971640652
20735858 18 15285358418561345681
20767249 213 18334295383592424620
21150785 3 15769775757994692093
21267235 1 9223230762743486831
22224240 67 18186237342571778667
23402539 116 18201715184761732004
23521765 1 18341894090834323949
246663 6 12031783687254726437
33684 2 17561082501565925149
366044 4 18342738524586590070
59682541 35 13045952321356214084
59755656 520 18409441509666139615
8209 1 17561363980452624100

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
20.77
1.23
0.76
0.06
0.87
0.02
-7.82
-1.54
0.01
0.2
0.01
0.08
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.509

> <PUBCHEM_SHAPE_VOLUME>
196.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
