9494752
  -OEChem-04262413243D

 36 37  0     0  0  0  0  0  0999 V2000
   -4.9661   -0.1879    0.6012 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2827   -1.4089    1.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    1.0857    1.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692   -0.2507    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    2.4342   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   -1.5033   -0.1802 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8831   -2.5063    0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506   -0.3488   -1.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    0.1287    0.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -1.4488   -0.0794 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2019   -0.0932    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034    1.1446    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -1.2594    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    0.0542    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139    1.2190    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.1850    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836    0.7405   -1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324   -1.6890   -1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    1.2736    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    1.0255   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    1.8976   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -0.2103   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    1.0881   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    2.0611    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -2.2333    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    2.2139    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874   -2.1009    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    0.6244   -2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7560    0.7181   -2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024    1.7181   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011   -1.7103   -2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -1.9242   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552   -2.4583   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.7636    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    2.9741   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    1.4171   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 34  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
9494752

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
12
13
6
2
11
14
7
3
9
4
10
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.45
10 0.96
11 -0.01
12 -0.15
13 -0.15
14 0.12
15 -0.15
16 -0.15
17 0.36
18 0.36
19 0.71
2 -0.65
20 0.05
21 -0.15
22 0.22
23 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.65
34 0.37
35 0.15
36 0.15
4 -0.28
5 -0.57
6 -0.52
7 -0.52
8 -0.85
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 9 donor
5 4 20 21 22 23 rings
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0090E0E000000001

> <PUBCHEM_MMFF94_ENERGY>
46.1127

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.859

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12103557585411481246
10912923 1 17632303405545922113
12107183 9 17908151971252263632
12236239 1 17988925578404292456
12555020 224 18408881854326959503
12596602 18 16702017582895493370
12616971 3 17845946229222378801
12670543 26 18260822687892837917
12760667 363 18341614793490298592
13533116 47 18343585149046178656
13685833 64 18335708226275125682
13862211 1 18272088309563340591
13911852 28 18268146453600180438
14251752 14 17168135720147618264
14251764 18 18272370880579651016
14573314 32 17749103383376878501
14931854 50 17896046460438123770
15183329 4 18408319969161086406
15188451 53 16056586686563488693
15196674 1 18409453587398629144
17349148 13 17917717919681579929
17844677 252 16370729274605899517
17857418 61 18202280303526074446
18927931 339 18130797784809191909
19489759 90 15698007336068549499
200 152 17917995005449724905
20028762 73 18131348588522150590
20567600 75 17967812738789756247
20645477 70 18409733950453511634
21033648 29 17895180156485617661
21236236 1 18339081493400188393
21267235 1 18337402569298366826
21279426 13 18260546688872653541
21859007 373 17750771321400795644
220451 1 18059583524020216213
22061861 79 18260263053348168559
2215653 11 18333448746659079294
2303208 19 17603595144228353691
23081809 10 18131074852406087033
23402539 116 17988926678248567393
23522609 53 17985015744873773184
23559900 14 18337389460705096008
23569914 152 17252830916284096767
29717793 49 18412826876382838420
3004659 81 18113902650603379960
3014965 18 18113893828287334610
314194 84 18342741848817118984
34797466 226 16371303210921841324
4015057 19 18339922744243688665
4073 2 18042132127673702738
465052 167 18342747299827040870
5104073 3 16701740578958392283
5283156 175 18060697308710644367
531348 171 18339916035873608727
59755656 215 17749385936511998370
59755656 520 18187651302146683843
7495541 125 16916781928772695768
90127 26 16805326629862285557

> <PUBCHEM_SHAPE_MULTIPOLES>
427.02
17.04
2.07
1.13
7.28
0.31
0.43
5.57
2.93
2.01
0.09
-2.56
0.1
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.882

> <PUBCHEM_SHAPE_VOLUME>
243

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$