NMPC 370-3-Nonyn-2-ol (536232)
  -OEChem-10152314483D

 26 25  0     1  0  0  0  0  0999 V2000
   -3.8824   -0.0285    0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778    0.1144   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    1.3310    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691   -0.5216    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    1.9797   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -1.7470   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0722   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -0.5807   -0.3425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6575    0.3299   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.9493    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    0.4200   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -0.6382   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883    1.0299    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    2.0787    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    0.2082    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -0.8136    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    2.3063   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    2.8797    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -1.4850   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -2.5110   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298   -2.1844    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449   -0.6945   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -1.8788    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -2.6129    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346   -2.4147   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440    0.8052   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
536232

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
26 0.4
5 0.2
7 -0.2
8 0.48
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
5 2 3 4 5 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00082EA80000000D

> <PUBCHEM_MMFF94_ENERGY>
-0.9286

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 10303809899806158218
12006461 19 18412544327289796154
12932764 1 17023447751096650949
14251710 61 18410578349250031358
14390081 3 9727368938791194829
20201158 50 18410572885714040174
20281407 28 18411138034927899024
20281475 54 18410295834600915908
20645477 70 18263914591931210343
20711983 138 18413388743793433089
20711985 344 17750780074158957733
20711985 365 18409448046833165245
20871998 22 18411979152870544992
22485316 2 18410289224720087300
22959321 94 18262510408319186378
328317 168 9222938253869257331
4416823 128 18411982425630031534
449060 23 18408036303940919946

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.97
2.09
0.72
0.81
0.18
-0.01
4.4
-0.36
0.49
0
0.07
0
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
361.68

> <PUBCHEM_SHAPE_VOLUME>
126.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
