119
  -OEChem-06042102273D

 16 15  0     0  0  0  0  0  0999 V2000
   -2.7304    0.7113    0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -1.3065   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -0.3603    0.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -0.2175    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    0.6976   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    0.5590   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -0.0835    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -0.8168    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -0.9285   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    1.2875   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    1.3780    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.1429   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    1.2609    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -1.0248   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -0.9161    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    0.1889    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
15
6
8
16
20
11
9
10
3
18
17
14
13
12
7
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
14 0.36
15 0.36
16 0.5
2 -0.57
3 -0.99
5 0.06
6 0.27
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 7 anion

> <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>
0000007700000001

> <PUBCHEM_MMFF94_ENERGY>
-0.8811

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17240754095249145724
14325111 11 18410575115128770116
14390081 3 18272929435921925928
16714656 1 18335420153659013909
23552423 10 18187645859673877030
29004967 10 16917075472839388930
5460574 1 9295290538598466308

> <PUBCHEM_SHAPE_MULTIPOLES>
127.34
4.47
0.98
0.58
1.91
0.14
0
0.1
-0.04
-0.36
0.01
0.02
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
228.478

> <PUBCHEM_SHAPE_VOLUME>
82.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
