8102
  -OEChem-10241504543D

 22 21  0     0  0  0  0  0  0999 V2000
    3.7387   -0.3623   -0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.4681    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -0.3837    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -0.3605   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    0.4923   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    0.4928    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -0.3466    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    1.1098    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    1.1351   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -1.0565   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876   -1.0126    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -0.9886   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -1.0421    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    1.1031   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    1.1807    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    1.1643   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    1.1142    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    0.2993   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -1.0258   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -0.9446    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -0.9532   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -0.9986    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8102

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
21 0.36
22 0.36
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 7 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001FA600000001

> <PUBCHEM_MMFF94_ENERGY>
-6.1861

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411419513977952897
14325111 11 18410573980877589347
14390081 3 18413105065345707041
20719005 15 18411138043454465091
5460574 1 9295289443408127617

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
6.68
0.78
0.61
0.2
0.03
0
-0.61
-0.02
-0.03
0
-0.05
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
236.351

> <PUBCHEM_SHAPE_VOLUME>
93.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
