7434
  -OEChem-05072412443D

 18 18  0     0  0  0  0  0  0999 V2000
    2.0256    2.9697   -0.0012 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5846    0.2688   -0.0009 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6149   -3.5415   -0.0005 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3747    1.2379    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    2.3032    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -3.2386   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203    1.7301   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6086    1.0576   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3884   -2.7878    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1002    0.8575    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    0.5242    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -1.3815    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    1.3815    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -0.5241    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -0.8573    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    2.4588    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.9328    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -1.5259    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  6   1  -1   2  -1   3  -1   7   1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
7434

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.52
10 0.13
11 0.13
12 0.13
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
2 -0.52
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 0.91
8 0.91
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00001D0A00000001

> <PUBCHEM_MMFF94_ENERGY>
50.2996

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.995

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410293588222217925
10967382 1 18410573946533681734
13380535 76 18410290345516524059
14648413 74 18192434056951518529
15490181 7 18338529632534990318
15490181 8 18338785801569667686
16945 1 18266740169221147077
17990270 104 18120933910960924299
19021347 4 18338516446948098152
193761 8 18410855498873187846
20510252 161 17982737668449423737
20645476 183 18042703856366301060
20645477 70 18262790754157178893
20711985 365 17905606962542356668
20871998 184 18047202031164944923
21524375 3 18260263079155083760
2334 1 18338517559344627714
23402539 116 17767397251198084295
23419403 2 16959350492447401018
23526114 1 18194402195175112876
23530152 11 18410857702338688151
23552423 10 18268427928386584197
23557571 272 17405729445698306044
241688 4 17185594615923737033
2748010 2 18336838575066486287
305870 269 18410291372014026092
3071541 12 18195531385101068908
3071541 158 17684936799507879804
3071541 250 17835816196071306638
3071541 37 18335426712037197285
3091708 16 9264747204868833536
352729 6 18266459999666438152
54173680 148 17833550476268562858
7364860 26 18267021644145071233
81228 2 17618222149049254218

> <PUBCHEM_SHAPE_MULTIPOLES>
258.53
3.94
3.94
0.56
1.43
3.06
0
-3.06
0
-1.43
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.947

> <PUBCHEM_SHAPE_VOLUME>
145.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$