NMPC 691-Butanamine, 2-methyl- (7283)
  -OEChem-12012308313D

 19 18  0     1  0  0  0  0  0999 V2000
    2.1458    0.9029   -0.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -0.3821   -0.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7979    0.7748    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -0.3580    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -1.7469    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    0.8093   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.2689   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433    1.7341    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    0.7121    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -0.5147    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -1.1763   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -2.5587   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -1.8637   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959   -1.8820    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    1.7172    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    0.8105   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -0.0447    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    1.0498   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257    0.8475    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7283

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
8
5
9
4
15
14
11
6
16
13
2
7
10
12
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
18 0.36
19 0.36
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 5 hydrophobe
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00001C7300000001

> <PUBCHEM_MMFF94_ENERGY>
-0.2199

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18340210803109468255
20096714 4 18410575050477504824
21040471 1 18411698772746205632
23552449 1 18197216073148397168
23552449 11 17536868876057616427
5943 1 12714488988901722851

> <PUBCHEM_SHAPE_MULTIPOLES>
118.5
2.64
1.5
0.65
0.05
0.66
0.01
-1.19
-0.09
0.12
0.02
0.03
0
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
202.114

> <PUBCHEM_SHAPE_VOLUME>
79.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
