7515955
  -OEChem-04242421283D

 36 38  0     0  0  0  0  0  0999 V2000
   -1.9672   -1.2802    0.1617 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -4.0639    0.7902 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3551   -3.2792   -1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781    1.2699   -0.2241 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    0.2387   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -0.9546   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    0.2221   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -1.9470    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053    1.3364    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988   -0.4893    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023    0.8777   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    1.4689    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820   -1.0389    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    1.7224   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    1.1251    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    1.9471   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8825   -0.1811    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7119    1.1819   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -3.2175   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    1.2547    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    2.0765   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302    1.7303    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -1.4663   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -0.6348   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -1.4674    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -2.2728    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    2.2062    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227   -2.1022    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098    2.7887   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    0.7569    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    2.2230   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8845   -0.5862    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5797    1.8338   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911    0.9861    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    2.4467   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113    1.8311    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
7515955

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
15
17
5
13
7
6
4
11
18
3
16
12
1
8
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.04
11 0.23
12 0.03
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.91
2 -0.9
20 -0.15
21 -0.15
22 -0.15
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.09
6 0.14
7 0.33
8 -0.11
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 19 anion
5 1 4 7 10 11 rings
6 10 11 13 14 17 18 rings
6 12 15 16 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0072AF3300000002

> <PUBCHEM_MMFF94_ENERGY>
59.0282

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18041294247836275617
11405975 8 18267870472044533305
11963148 33 18191298484805667195
12107183 9 17764594214265769105
12236239 1 17822006566160373068
12592029 89 18411138056418404186
12730499 353 18411429422668003987
12788726 201 17473823309050084062
12839892 36 18336814407433536346
13073987 5 18340774759077130921
13140716 1 18125435573621906577
13533116 47 18272088250156394185
13631057 29 17985262122274013191
14466204 15 18412257367724927088
14739800 52 17703779289345324673
14790565 3 18192998342366040380
15502722 9 18410578361855176526
15536298 74 18410856521591875339
15927050 60 18412263977632382447
16752209 62 18051686948022512562
18222031 100 10665216043441416104
18681886 176 18263645241869391184
19784866 170 18335703875072522813
19784866 9 18413666920240652160
20028762 73 17911801585067932119
20554085 129 17916852617369110040
20567600 347 18409171047428446794
20645477 70 18272656705656749359
21033648 29 18056466482024350376
21054139 6 18127962216929816463
21421861 104 18189048707524744432
21859007 373 17170658996824264957
22182313 1 17896026655784259653
22956985 138 18116704128642948426
23366157 5 18187650141709045202
23402539 116 18262791986549341141
23559900 14 18268706108944212747
3298306 158 18341615953263376262
3411729 13 18408882923747247754
3421961 26 18266175032918732986
3545911 37 18412265051906254593
38695281 34 18130790079200630518
42630746 31 18341894082634578206
465052 167 17676202498649644800
5104073 3 18338807706894219713
5265222 85 18121791788166964620
5385378 56 18412831261064321920
59755656 215 18410014321201536844
6138700 20 18339368470820433494
633830 44 17987229113572813884
7364860 26 18342175518824941694
81539 233 18410009948924829438
8272917 22 18409449167887583976
9709674 26 18334861610901519467
9841814 1 18191588536509755850

> <PUBCHEM_SHAPE_MULTIPOLES>
439.88
12.21
3.5
0.98
10.08
4.71
0.02
-6.58
0.95
-4.27
-0.32
-1.11
0
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.105

> <PUBCHEM_SHAPE_VOLUME>
243.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$