54559524
  -OEChem-05062415063D

 35 37  0     0  0  0  0  0  0999 V2000
    0.2774    1.6791    0.3645 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    1.2203    0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   -1.4862   -0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6478   -1.0819    0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    0.6519   -0.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372   -0.8572   -0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    0.9268    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -0.4375    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    0.1671    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073    0.1017    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    1.5023    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -1.2524   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    0.6737    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -0.6861    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    1.2601   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -1.1199    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928   -0.0246   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    1.1970   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -1.1830    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1446   -0.0903   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785    1.7079   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -2.8688   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131    2.5642    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201   -2.3019   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090    2.2362   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -2.0361    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    2.1078   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274   -2.1498    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    2.1032   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834    2.5152   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    0.9000   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   -3.3499    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -3.0219   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   -3.3534   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6273   -1.1179    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 35  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54559524

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.05
11 -0.15
12 -0.15
13 0.08
14 0.08
15 -0.15
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.36
20 0.63
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.36
35 0.5
4 -0.65
5 -0.57
6 -0.57
7 0.04
8 0.23
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 4 5 20 anion
5 1 6 7 8 9 rings
6 10 15 16 17 18 19 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0340832400000003

> <PUBCHEM_MMFF94_ENERGY>
81.2656

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.807

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18263635320721531568
10411042 1 18124597488786157278
10673678 19 17970924482015935316
10835480 77 18409161113011115125
10968037 39 18408886265611449605
11719270 70 18413101754822967530
12107183 9 17694509143444096881
12236239 1 17775003479697462145
12516196 113 18131068255441815585
12616971 3 17703780405851847526
12730499 353 18341617053302342904
12916748 109 18113899359730295704
13073987 5 18271807891196428144
13533116 47 18202281381758103170
13685833 64 18411140216586805611
1420 363 18260833700521229155
14341114 176 18410015437861274625
14461889 52 18262797496891999858
15183329 4 18412827953986918107
15196674 1 18411981325802133000
15537594 2 18060416941138995142
15961568 22 17676492778652730540
17844677 252 18339085895345638068
1813 80 17095243609605969804
18335252 98 18334864964991285947
19427546 62 18263646337428085594
200 152 17989203750888762705
20645477 70 18341613673110690662
21065198 48 18130795520523007937
21130935 74 18272090491903216507
21236236 1 18271244920554374569
21267235 1 18341056232983060042
21279426 13 18266175041656172365
21682296 61 18199756847094604111
21792934 111 18200017461282990832
220451 1 17989488549864309359
221357 26 18412260614524568817
23081809 10 17918273134731067601
23402539 116 18412537731032237679
23522609 53 18057913340378796673
23536379 177 18342457028403717689
23559900 14 18338791316935404025
239999 70 18410293580460912906
29717793 49 18130506344722488046
3004659 81 18334013853050203498
3014965 18 18339638949610039511
34797466 226 17385731313220546332
350125 39 18411138048034782217
3545911 37 18411699915133893721
4073 2 18114186383931626658
4214541 1 18411418371891406473
4325135 7 18334577966786807540
4340502 62 16732978739316624314
4463277 17 18409729564980711493
46194498 28 17822010938711270900
465052 167 18273217465403930294
5104073 3 18271804571413276328
542803 24 14201397175320931735
59755656 215 18411702092750644398
6025842 7 18413110555157949798
9709674 26 18335986466408642154

> <PUBCHEM_SHAPE_MULTIPOLES>
428.14
16.67
2.06
0.71
10.56
0.7
-0.02
1.3
-1.69
-3.05
-0.11
0
-0.08
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.393

> <PUBCHEM_SHAPE_VOLUME>
237.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$