58797657
  -OEChem-05092414073D

 28 30  0     1  0  0  0  0  0999 V2000
    2.2969   -1.8893    0.1009 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    1.2612   -0.6624 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512    0.5247    0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224    1.4918    1.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    0.5674   -0.7500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -1.1699    0.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154    0.1521   -0.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8289   -1.3620   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -0.3784   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -0.2157   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    0.5944   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -0.7202    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960    1.1919   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052    0.4369    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    0.8025    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.4610    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -0.8725    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668    1.0461   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.5555   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413   -1.7639   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003   -1.7425   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    2.2156   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860   -2.4845    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235   -1.4549    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2058    1.5305    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0296    1.7927   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7295    0.2885   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.9425    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 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>
58797657

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.37
10 0.29
11 0.04
12 0.23
13 -0.15
14 -0.14
15 0.66
16 -0.15
17 -0.15
18 0.14
2 -0.08
22 0.15
23 0.15
24 0.15
28 0.5
3 -0.65
4 -0.57
5 -0.7
6 -0.57
7 0.31
8 0.23
9 0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
03812E5900000001

> <PUBCHEM_MMFF94_ENERGY>
33.6399

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.733

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18342176682528678056
11089746 13 17989200451842254232
11128504 68 14261349184786082040
11132069 177 18259706696543943415
11401426 45 18335139795827292559
11595378 159 17241034418895416477
117890 112 18272091561344414961
12236239 1 16588024623573401548
12403259 415 18335137531778498493
12507560 40 18411418375996216590
12616971 3 16588029034583988087
13214271 11 18410574011433120567
13533116 47 18271245997736428463
13675066 3 18408328799840784791
15048467 5 18131634461397035729
15196674 1 18335143076955869039
15375358 24 18335424573201687787
15536298 74 18408889503362961918
17834072 33 17489582385619100671
1813 80 16298111968766593335
200 152 17988924466435017783
20645477 56 18409448094214344805
20645477 70 17917433069029633630
21150785 3 15913319217789633445
21267235 1 18188504487955777631
21618674 25 18412823594806408002
22485316 2 18413109463555735487
22854114 59 18342740732120295082
23366157 5 16953390280289543021
23402539 116 18334008423863310495
23557571 272 18114752516434319277
23559900 14 18335707117867822534
26918003 58 18409449189088211408
300161 21 18409444770099659263
34797466 226 17275390923622242405
34934 24 18409163312070968999
3545911 37 18408326566230846703
4214541 1 18334861589130816085
465052 167 11314311628981541736
495365 180 18059564776704513466
5104073 3 18335145237498376147
5374978 207 18336542737919546002
542803 24 16877949347064395046
573450 72 17385999594094601193
59755656 215 18411143494327523078
633830 44 16414937278241009391
7364860 26 18268990895741888542
77779 3 18408328765438919919
9709674 26 18334305265938146003

> <PUBCHEM_SHAPE_MULTIPOLES>
356.43
12.24
1.66
0.87
1.33
0.36
0.06
-2.59
1.74
-0.18
0.12
-0.61
-0.14
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.447

> <PUBCHEM_SHAPE_VOLUME>
202.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$