3092
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.3096   -2.4870    1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    3.5389   -0.0207 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6985    3.0414   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644   -2.0282    0.0072 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7640    0.0836   -0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    2.7005   -0.0079 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8794   -0.8063   -0.0010 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3118   -2.5167   -1.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    0.3432    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -1.0093    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    1.3150    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126   -1.3900    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -0.4184    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    0.9342   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    0.7462    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -2.0473    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -2.4508    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    1.6887   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    1.3035    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    1.2817   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -0.1112    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546   -2.1624   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -3.2339   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
3092

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.09
11 0.13
12 -0.15
13 0.13
14 -0.15
15 0.14
16 0.54
17 0.15
18 0.15
2 -0.52
22 0.37
23 0.37
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 -0.8
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 8 donor
6 9 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00000C1400000001

>  <PUBCHEM_MMFF94_ENERGY>
66.6389

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.836

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17185032769893000556
10967382 1 18410575046056014928
11680986 33 18267859674080149577
12138202 78 17905598157738184639
12553582 1 18267027343672785238
13140716 1 18410575123396958280
13380535 76 17544193775061039209
14790565 3 17255140350549093901
14817 1 8957366600526547355
15042514 8 18265055734466282203
16945 1 18338518521607277546
193761 8 18266460004251978033
19868273 325 18409729594660406246
20510252 161 18126563410353044160
20645476 183 17610653832943694190
20645477 70 17544177742307508103
20871998 184 18343026562125584119
21041028 32 18193009316222999667
21524375 3 17762895463861919208
2334 1 18266460004003609960
23388829 49 17911229843183819998
23402539 116 18198608957060077541
23419403 2 17179346482538778164
23557571 272 18343030986521894534
23559900 14 17911516490462555550
23598291 2 17482848044434904575
241688 4 18410853304102058873
257057 1 18340193206528457222
2748010 2 18340480191937392740
3071541 236 18117544146371339386
3071541 250 18121514710640133294
352729 6 17977948981788077472
43471831 8 17542787512652987643
54173680 148 18409170978276382058
7364860 26 17834677475612991832
81228 2 18410002213366891640

>  <PUBCHEM_SHAPE_MULTIPOLES>
284.98
4.18
3.76
0.71
2.51
2.79
-0.02
-2.88
-0.03
-1.1
-0.05
-0.37
-0.32
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
608.429

>  <PUBCHEM_SHAPE_VOLUME>
159.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
