10797750
  -OEChem-09042105063D

 28 29  0     1  0  0  0  0  0999 V2000
    3.0442   -1.8104    0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    0.3001   -0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.4760    0.2751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1194   -0.4122    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466    0.9205    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -0.6245    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    0.7306    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    1.6974   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -2.1853   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922   -1.0368    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -0.0673    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    1.2900   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    3.1397   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -0.4658    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -2.2054    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -0.3112    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -0.6758    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.7647    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    1.0432   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -1.4804   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -2.8906   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -2.7488   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -2.0958    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    2.0353   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    3.5177    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    3.7483   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    3.2870   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -2.0691    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 28  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10797750

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 -0.15
11 0.09
12 -0.15
13 0.14
14 0.63
2 -0.57
23 0.15
24 0.15
28 0.5
3 0.14
5 0.14
6 -0.14
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 14 anion
5 3 4 5 6 7 rings
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00A4C2B600000001

> <PUBCHEM_MMFF94_ENERGY>
40.1013

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.512

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18409732893152896682
11132069 177 18342171168159870240
12032990 46 18335993007791293099
12553582 1 18409730702888796498
13024252 1 16877950408163864667
13140716 1 18410575101848327272
13380535 76 17616528459014464253
14128692 85 18270120261127598091
15279308 51 18270962470150043663
15490181 8 17184741399459696601
15669948 3 18410290268492176694
16945 1 18339357457395203400
193761 8 17616821371309391858
19868273 325 18410007758227660373
20510252 161 18198340654621963416
20645477 70 17615673468866139631
20711985 365 18193275178893394666
20871998 184 18341898433225348573
21296965 67 18409169926272898289
21501502 16 18196095666757940213
21524375 3 17541376839018636745
22213442 358 18339642359750411572
2334 1 18266178511804910096
23388829 49 18125717030996209076
23402539 116 18200865189596614221
23419403 2 16471416025553898801
23463225 33 18409172112242420798
23552423 10 17978513366666712085
23559900 14 18340763742295852480
241688 4 18409726291930815201
2748010 2 18338510953764307637
34934 24 18409160013203419050
352729 6 17761492487093974984
6338986 31 18197762491857378263
6992083 37 18271539649356464451
7364860 26 17980482578754203393
81228 2 18335140830403195256

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.93
2.61
0.73
2.71
1.4
-0.06
-2.23
0.17
-0.63
-0.45
-0.33
-0.16
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
594.998

> <PUBCHEM_SHAPE_VOLUME>
156

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$