55727780
  -OEChem-05092415263D

 44 46  0     0  0  0  0  0  0999 V2000
   -3.6626   -1.7091    0.1114 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753   -1.1423   -0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    3.0976    0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    2.1413   -1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8806    1.3728   -0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777    1.6885    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147    0.8696    0.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -0.2057    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -0.2012    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -1.1726   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -1.1851   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    0.9399    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781   -0.8868    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498    0.4925    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279   -0.5650   -1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165   -1.7696    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -1.1519   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -0.5547   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -1.7593    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4755   -1.4237    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0612    1.3632    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126   -1.1353    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5577   -0.5401    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3555    0.8355    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    2.0940   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671   -0.4596    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8280    0.9672    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -2.0259   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    0.6235    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    1.3124    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -0.0978   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -2.2524    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -0.0800   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -2.2589    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6410   -2.4966    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9147    2.4395    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186   -0.5910    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -2.1696    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5704   -0.9349    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2095    1.5074    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937   -0.4611    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -1.0018    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    3.8449   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823    2.3030   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 25  1  0  0  0  0
  3 43  1  0  0  0  0
  4 25  2  0  0  0  0
  5 27  1  0  0  0  0
  5 44  1  0  0  0  0
  6 27  2  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 25  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 26  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55727780

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 0.03
11 -0.18
12 0.2
13 0.04
14 0.23
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.28
23 -0.15
24 -0.15
25 0.66
26 0.06
27 0.66
28 0.15
3 -0.65
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
39 0.15
4 -0.57
40 0.15
43 0.5
44 0.5
5 -0.65
6 -0.57
7 -0.57
8 -0.09
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 3 4 25 anion
3 5 6 27 anion
5 1 7 9 13 14 rings
6 10 15 16 17 18 19 rings
6 13 14 20 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
035256A400000001

> <PUBCHEM_MMFF94_ENERGY>
72.7494

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.012

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18409449197704844570
10165383 225 16774077380483564142
11315181 36 18202003219034426275
12166972 35 17748830692024993796
12236239 1 18186804647411502639
12516196 113 18413390912936566131
13533116 47 17677045734153794306
13899415 154 17132113550205144512
13914758 101 15864065438517880309
14251764 18 18408885152740198775
14394314 77 18261674779719609137
1454969 45 18272930531154254822
14849402 71 18335985379824354516
15183329 4 8935003694096492078
15461852 350 17132104755082825885
15849732 13 18060699490147810095
20511986 3 18113890538231706851
21033648 29 16701162081603238939
21130935 74 18186802439640421443
22224240 67 17676486151132959826
23559900 14 18412821418054197369
24771293 8 18343306950697394161
3004659 81 18114189588072311127
335352 9 18411696574973086053
3411729 13 18270956980886979721
34797466 226 17203336615102375228
4073 2 18187368761222271810
4325135 7 18131070437722694306
5758199 1 18113338617754431858
59682541 35 18334857251192793888

> <PUBCHEM_SHAPE_MULTIPOLES>
525.17
21.24
2.28
0.98
4.69
1.19
-0.22
2.12
3.08
0.54
0.14
0.87
-0.04
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1120.191

> <PUBCHEM_SHAPE_VOLUME>
292.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$