11762357
  -OEChem-05142401513D

 32 36  0     0  0  0  0  0  0999 V2000
    1.0119    0.9532   -3.2874 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7363    2.2991   -2.1065 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2123   -1.6954   -2.2295 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2113    1.4962    0.4316 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2726   -2.7324   -0.3227 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4458    2.8680    1.5553 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1948   -2.7300    0.6843 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2815   -2.2279    2.7734 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5218    2.5948   -1.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    1.5105   -0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -2.5795   -2.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981    2.5054    1.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388   -1.2643   -1.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    1.4000    3.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057   -1.0811    2.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -1.3150    2.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    1.4450   -2.1199 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9967    1.5545   -1.1151 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9876   -1.7413   -1.9081 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0433    1.6301    0.9037 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0419   -1.6307   -0.9042 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9863    1.7411    1.9080 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9969   -1.5552    1.1151 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0327   -1.4455    2.1187 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9816   -0.7841   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.8370   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -0.7478    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    0.7841    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    0.6948   -1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    0.8371    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -0.6947    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    0.7478   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 14 22  2  0  0  0  0
 15 23  2  0  0  0  0
 16 24  2  0  0  0  0
 17 29  1  0  0  0  0
 18 32  1  0  0  0  0
 19 26  1  0  0  0  0
 20 28  1  0  0  0  0
 21 25  1  0  0  0  0
 22 30  1  0  0  0  0
 23 27  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  8   1  -1   2  -1   3  -1   4  -1   5  -1   6  -1   7  -1   8  -1
M  CHG  8  17   1  18   1  19   1  20   1  21   1  22   1  23   1  24   1
M  END
> <PUBCHEM_COMPOUND_CID>
11762357

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.52
10 -0.52
11 -0.52
12 -0.52
13 -0.52
14 -0.52
15 -0.52
16 -0.52
17 0.8
18 0.8
19 0.8
2 -0.52
20 0.8
21 0.8
22 0.8
23 0.8
24 0.8
25 0.24
26 0.24
27 0.24
28 0.24
29 0.24
3 -0.52
30 0.24
31 0.24
32 0.24
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
25
1 1 acceptor
1 1 anion
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 3 anion
1 4 acceptor
1 4 anion
1 5 acceptor
1 5 anion
1 6 acceptor
1 6 anion
1 7 acceptor
1 7 anion
1 8 acceptor
1 8 anion
1 9 acceptor
8 25 26 27 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
00B37AB500000001

> <PUBCHEM_MMFF94_ENERGY>
177.6766

> <PUBCHEM_FEATURE_SELFOVERLAP>
127.559

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 12710892950260483118
11578080 2 9619484230502517214
12423570 1 8948898320772527264
16945 1 12191849365079409959
20691752 17 13254224090016060221
23419403 2 9956204087414964784
5845 1 10982895485395866406

> <PUBCHEM_SHAPE_MULTIPOLES>
524.79
3.23
3.23
3.23
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1208.394

> <PUBCHEM_SHAPE_VOLUME>
274.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$