53223396
  -OEChem-05072421543D

 28 29  0     0  0  0  0  0  0999 V2000
   -5.0195   -0.9640    0.1238 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891    1.5400   -0.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -0.6042   -1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635    0.9296    0.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -0.9405   -0.7862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -0.4011    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -0.2064    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    0.6760   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603   -1.6665    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    0.4881   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    0.6753    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -1.8546    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925   -0.7772    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    0.8124    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    0.0738    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -0.7809   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    0.1951   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768    2.8051   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179    1.6394   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -2.5176    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340    1.2464    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   -2.8393    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    1.4977    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -1.3936   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    3.5256   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    2.7875   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152    3.1577    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.5139   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53223396

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
7
6
8
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 0.08
11 -0.15
12 -0.15
13 0.19
14 -0.15
15 0.09
16 0.16
17 0.63
18 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.5
3 -0.65
4 -0.57
5 -0.62
7 0.31
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 17 anion
6 5 7 11 14 15 16 rings
6 6 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
032C1FE400000001

> <PUBCHEM_MMFF94_ENERGY>
62.5111

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18188765046753129813
10608611 8 18341326764520244225
10646746 165 18409165489487337356
10680689 15 18334866025431216747
10912923 1 17095524015557679848
11471102 20 17632579366438479258
12107183 9 17610325061739192848
12236239 1 16732980942270999043
12390115 104 18268440036221599881
12403259 415 18130782382318321704
12500047 106 18409726248854528375
12670546 56 17894620444778541466
12916748 109 18260271862394631826
13134695 92 16630524046917707192
13675066 3 18130504227878493898
13760787 19 18187645782665432106
13760787 5 16415482653720842764
14573314 32 18410858741894775862
15042514 8 18191031308017424579
15219456 202 18272933812509301263
15375358 24 18273213088795007286
15961568 22 18043245954249161044
17844677 252 18408891750089839040
18186145 218 18201723903545232307
19433438 38 18343865510945929391
19489759 90 18334011700770278866
200 152 16343705430283467851
20279233 1 18272658968978134230
20510252 161 18411982443105443057
20645477 56 18336549322463405541
20645477 70 17418101988278959214
21033648 29 17988349434163859688
21065201 7 18408881850021280650
21267235 1 18335430096592869099
21279426 13 18269559326020565934
22094290 60 18408042935222718929
2297311 6 18336837463023384463
23175994 123 17632584867642927808
23402539 116 18335132098644602517
23402655 69 17774717567587342749
23493267 7 18409725140705305291
23557571 272 18411145722666223044
23559900 14 18270120094267874174
3004659 81 18334580089007365330
3268164 11 18335973229888654711
4214541 1 18409449171971730104
474 4 16371864030904125012
5104073 3 18336547114327944386
5281201 14 18343306980893806788
542803 24 17095243626891209950
559249 180 18263075531695221706
573450 72 18113606885674597810
77492 1 16877659076026349475
77779 3 18408041827522089626
7808743 9 18188768319476290549
90127 26 18261402156607042736

> <PUBCHEM_SHAPE_MULTIPOLES>
340.57
10.5
1.87
0.89
6.67
0.78
0.02
1.45
-0.87
-2.73
-0.16
0.57
0.05
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.573

> <PUBCHEM_SHAPE_VOLUME>
187.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$