5848286
  -OEChem-05052421513D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.6927   -1.1083   -0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    3.2546    0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -2.4229    0.3860 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0612   -2.8670   -0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    2.7310    0.0303 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6248    2.1703   -0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    1.5403    0.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    1.0827   -0.2074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -2.0911    0.1308 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8342    1.8666   -0.0882 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4407    0.1939    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -0.6971    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -0.5197   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585   -0.1008    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.2141   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.4906   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -0.2922   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    2.0468    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343   -1.8554   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    0.1588    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -2.1871   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -1.1799    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -0.1724    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -0.1185   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    2.2051    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302    1.4188   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -2.6523   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242    0.9122    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -3.2295   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881   -1.4389    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  CHG  4   3  -1   5  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
5848286

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.91
11 0.11
12 0.22
13 0.03
14 -0.15
15 -0.18
16 0.13
17 0.62
18 0.69
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.37
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
4 -0.52
5 -0.52
6 -0.52
7 -0.54
8 -0.49
9 0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
1 8 donor
6 13 16 19 20 21 22 rings
6 7 8 11 12 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00593CDE00000001

> <PUBCHEM_MMFF94_ENERGY>
89.1188

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.129

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411138060613306784
10616163 171 18341334478197339206
11370993 70 18411697669029697134
11405975 8 18409450280205070730
12107183 9 17832139429462337138
12173636 292 18410008832328206775
12403260 363 18411412895454474863
12633257 1 18269564853052768344
13167823 11 18410009910091048378
13583140 156 17774429594715250280
14866123 147 16901877714115330138
15042514 8 18336835281686887707
15196674 1 18411138004931810116
15256400 18 18410855421674065628
15420108 30 14891595439022969352
15442244 35 18410012096434747088
17492 89 18337955692040359666
200 152 18131911563500887850
20645477 70 18341897411329418646
21065198 57 18410856542824073174
21267235 1 18410865355817630066
221490 88 18337679719121963890
22393880 68 18341062903774101052
23227448 37 18412544284519569007
23402539 116 18341324479407491893
23557571 272 18131074809572315564
23558518 356 18260556661654924131
23559900 14 18342452626083539594
335352 9 18266179418317336004
350125 39 18338521842012902737
351380 180 18411697673255767927
3545911 37 18411983576607420304
4214541 1 18410855425768423438
474 4 17531814678924184588
5104073 3 18411139147023625808
559249 180 18265329500256453170
58051976 100 18410294709335464646
67856867 119 18337948008686186928
69090 78 18409729530283428027
77779 3 18411138009078785574
9709674 26 18341619191521544230
9981440 41 17612878510197440128

> <PUBCHEM_SHAPE_MULTIPOLES>
397.61
9.97
3.19
0.64
1.89
0.77
0.02
-0.34
-0.62
-0.96
-0.01
0
-0.04
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.879

> <PUBCHEM_SHAPE_VOLUME>
212.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$