46494969
  -OEChem-04232414033D

 33 33  0     0  0  0  0  0  0999 V2000
    4.6832   -0.4487    0.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    2.5577   -0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    0.2427   -1.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061   -1.9989    0.1877 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4302   -2.6641   -0.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361    0.3476   -0.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011   -1.7693   -0.0761 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7477    0.5647   -0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    1.1144    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -0.1761   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941   -0.4560    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    2.1251    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    0.5546    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380    1.4131   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    1.8452    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -0.4528   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901   -0.2043    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -0.1776   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -1.8646    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286   -0.5525    1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -0.9582   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    3.1356    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5788    0.3735    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886    2.6321    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -0.5743    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650    0.8530    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236   -0.8238   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -1.8961    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -2.5242   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -2.2342   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077   -0.3772    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -1.6028    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2929    0.0469    2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  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 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
46494969

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
18
31
17
9
23
11
20
19
26
15
29
37
13
2
28
4
5
22
30
10
24
16
21
39
12
25
14
7
36
38
8
3
27
32
33
6
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 -0.15
11 0.13
12 -0.15
13 -0.15
14 0.54
15 -0.15
16 0.39
17 0.28
18 0.72
19 0.06
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.37
3 -0.57
4 -0.52
5 -0.52
6 -0.37
7 0.91
8 -0.51
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 8 acceptor
6 9 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02C574F900000001

> <PUBCHEM_MMFF94_ENERGY>
52.8926

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.687

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17775273990034110194
10616163 171 18341341036939408951
10912923 1 18186811274841186308
11046707 91 18410578400926587621
11315181 36 18408040718967106481
12236239 1 17894911824055318524
12523318 42 18272930518416903171
12616971 3 17676496020898818292
12670543 26 8142089788736055304
12838862 33 18339065018174016601
12839892 36 18337662032568231114
13668630 136 15502381110246876424
13911882 115 17917439713476084686
14341114 328 18335148570255691292
14429380 30 18123465248664047895
15415430 10 18408322206960418941
17349148 13 17458349611365895074
1768 4 16486395725369541072
17804303 29 18201445787549782825
17857418 61 18186236225806279266
200 152 16877943811152432108
20281475 54 18408608028312196956
20621476 91 18336251410593956608
21315759 148 16988295217389452894
21673915 165 18411703162139972390
22061861 79 14562531765306193946
23402539 116 17313384491937832564
23559900 14 18341887554511687441
23622692 118 18271240646955738045
300161 21 18269551650476151245
339767 52 18408879642413339063
4214541 1 18412831261402191477
5104073 3 18341622567645258345
5364581 5 17988066920048079160
559249 180 18261109665218312273
67856867 119 18262522606127085908
7062679 6 10375876285652872482
7495541 125 18341610439100628256
90127 26 16128383610377838904

> <PUBCHEM_SHAPE_MULTIPOLES>
367.3
14.65
2.31
1.02
16.97
0.47
-0.1
4.44
-4.9
-3.87
0.11
1.57
-0.1
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.516

> <PUBCHEM_SHAPE_VOLUME>
210.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$