17786447
  -OEChem-05112406513D

 27 28  0     0  0  0  0  0  0999 V2000
   -1.5932   -0.4594   -2.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948   -0.4635    2.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159    1.7598    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -3.0250    1.0978 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7176   -3.0260   -1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    2.4714    0.0025 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9559    0.3917   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    0.6425   -1.1723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    0.6414    1.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   -2.4297   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0283    1.2368    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3901   -0.5543   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.1091    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -1.0310   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512   -0.1330   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519   -0.1350    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    1.2584    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -0.5853   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363    1.7042    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    0.7824   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995    1.0628    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -1.6469   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    1.9928    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -1.3212   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305    0.9362   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    0.9342    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    2.7769    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 21  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  CHG  4   4  -1   6  -1  10   1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
17786447

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.91
11 0.91
12 0.27
13 -0.14
14 0.13
15 0.57
16 0.57
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.13
21 0.69
23 0.15
24 0.15
25 0.37
26 0.37
27 0.15
3 -0.57
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.49
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 12 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
1 9 donor
6 13 14 17 18 19 20 rings
6 8 9 12 15 16 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
010F664F00000001

> <PUBCHEM_MMFF94_ENERGY>
64.5029

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.256

> <PUBCHEM_SHAPE_FINGERPRINT>
11640471 11 17917713470169307889
12236239 1 17775564213115533685
12633257 1 16805610290956186029
13544653 18 11023834993634550568
13581323 91 14707207708000722489
15219456 202 17968098590316879827
15309172 13 18335985354264884664
15775835 57 18131069337778829245
16945 1 18338798892745744611
1813 80 17411346416828877694
18186145 218 18341336664804846988
19049666 15 17606962789657333437
19784866 34 18411131446305772044
19862831 5 17418093225886291772
204376 136 18409732902027693832
20645476 183 17774713208796541293
21618674 25 18187647981641033041
23402539 116 18201715180952340532
23419403 2 16764575430470641462
23493267 7 17458056067357425288
23557571 272 16298954121822438823
23559900 14 17169283545778695626
25 1 18410007723788885172
27216 239 18042125529992291737
2748010 2 18264507198649764426
298252 57 17275107249289876118
350125 39 18122068872937603033
4340502 62 18338248115352321227
474 4 18412825776480898328
53917941 68 18057873826715965976
633830 44 18413386553587082676
7364860 26 18197781003224309742
77492 1 17703784769886831271
81228 2 17470155320768555274
8272917 22 18268997488252313693

> <PUBCHEM_SHAPE_MULTIPOLES>
371.16
7.3
2.47
1.42
1.62
1.66
0
-5.69
0
1.58
0
-1.39
0.47
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.924

> <PUBCHEM_SHAPE_VOLUME>
200.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$