59448152
  -OEChem-04232420073D

 36 37  0     0  0  0  0  0  0999 V2000
   -5.4799    0.1830   -0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -2.9401   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -3.0952   -0.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349    3.1492    0.1779 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6455    1.3489   -0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -1.1210    0.4552 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5831    1.9183   -0.0607 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0709   -0.3712    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -0.7909    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637   -0.9830   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    0.9992    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274   -0.2245   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -1.4490    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    0.1944   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    1.1458    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670   -0.1364   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058    1.7576    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -1.1216    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    0.5216   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266   -2.4123   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789    1.5251   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1390    1.9020   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -2.0760    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345    1.4998    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -0.7018   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -2.2180    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.7024   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    2.8215    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -1.6372    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385    1.2708   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0512    2.2375   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7870    1.5950   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4059    2.9240   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1507    1.8235    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9084    1.2194   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -3.9019   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  2 36  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 17  2  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
59448152

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.13
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 0.63
21 0.28
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
36 0.5
4 -0.52
5 -0.52
6 -0.6
7 0.91
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_CONFORMER_ID>
038B1B5800000001

> <PUBCHEM_MMFF94_ENERGY>
88.5754

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.961

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17835521523299184742
10595046 47 18343858923373231463
10693767 8 17845942832082914926
11471102 20 18342177773693133242
12403259 118 17897724507774707960
12730499 353 18411143562397925779
12788726 201 17203615835432349929
13533116 47 18272647897174593137
14790565 3 18049164668100896948
15081414 286 18334014965252087389
15183329 4 17060057017921463249
15196674 1 18408040715215308747
15375358 24 18334295396239949835
17980427 23 17314231248771300502
18222031 100 14405180664628807921
18335252 98 18410014382170180267
20157964 124 18341330007753010295
20554085 129 17774425197153913080
20612939 158 18342177717853264131
20645477 56 18186238433651558341
20645477 70 18343584005852031646
21033648 29 18197207264661727128
21120745 212 16238125629349077698
221357 26 18267299838162595261
22289505 5 18341611482028484117
22393880 68 17845366807399308551
23402655 69 18343579659682263773
23559900 14 18337670819496247355
3545911 37 18408606989367922105
4072396 5 18339631296785121586
4073 2 18187087278209033619
495365 180 18272358767980852083
5104073 3 18113338596542878907
53917941 68 17771616030522491542
59755656 215 18408325471425941820
6025842 7 18342737390572890390
633830 44 18335410228633398503
8272917 22 18343302535206971254

> <PUBCHEM_SHAPE_MULTIPOLES>
413.44
13.7
2.96
0.83
15.1
0.48
0.04
-9.75
-1.45
-3.75
-0.15
0.37
0.14
1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.821

> <PUBCHEM_SHAPE_VOLUME>
228.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$