119
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4697    0.2641   -0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -1.3623   -0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.6251    0.5487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    1.1583   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    0.8429    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.0739   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -0.2040    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907    1.9436    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    1.5599   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    0.5106    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    1.7622    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    0.2363   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -0.8398   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.1177    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -1.0338    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -0.4310   -0.4746 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>
000000770000000F

>  <PUBCHEM_MMFF94_ENERGY>
2.3947

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18333448733568468788
139733 1 8358253769765491053
16714656 1 18411701027656757694
24536 1 18191289494952695781
29004967 10 18411139142786732017

>  <PUBCHEM_SHAPE_MULTIPOLES>
127.34
2.85
1.18
0.77
0.14
0.03
-0.02
0.41
0.06
-0.03
-0.01
-0.21
-0.04
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
230.49

>  <PUBCHEM_SHAPE_VOLUME>
81.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
