2837966
  -OEChem-05122404463D

 45 47  0     0  0  0  0  0  0999 V2000
    2.3473    0.6628   -1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7301    1.2072    0.3404 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.7951   -0.9840    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848   -0.5449   -0.6865 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6425    1.2632    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -0.0455   -0.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.0609   -0.3549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1566    0.0961    0.2371 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1171    0.2634    0.0032 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8029    1.0580   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -1.1986    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    0.5712   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -0.7781    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208   -0.0108   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.0522   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -0.6342    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6204    1.2135    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900   -1.1984   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -0.3984    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111    1.2482    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806   -1.1636    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411    0.0597    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519   -1.2841   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    0.7054    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   -1.0645   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626    0.9251    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250    0.0402    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    1.8472   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    1.4867   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -1.6589    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -1.9516   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724    1.4057   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -0.1802   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.6632    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -0.0999    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -1.7117    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -0.2633    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828    2.1588    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -2.1693   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4917    2.2191    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6172   -2.1088    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -2.1469   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.4025    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820   -1.7745   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    1.7963    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
M  CHG  4   2  -1   4  -1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
2837966

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
38
15
21
43
54
26
36
19
25
49
5
24
57
53
55
48
42
20
41
40
10
44
27
35
23
45
39
6
52
22
9
2
28
51
11
50
7
56
8
14
16
4
46
32
34
47
12
33
3
18
29
13
37
30
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.37
11 0.37
12 0.3
13 0.3
14 0.1
15 0.57
16 0.2
17 -0.15
18 -0.15
19 -0.14
2 -0.52
20 -0.15
21 -0.15
22 0.13
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.13
3 -0.52
38 0.15
39 0.15
4 -0.52
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.52
6 -0.84
7 -0.66
8 0.91
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 cation
6 14 17 18 20 21 22 rings
6 19 23 24 25 26 27 rings
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
002B4DCE00000001

> <PUBCHEM_MMFF94_ENERGY>
91.2365

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.986

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17704071802719878983
10050765 1 17243313878345583959
10299344 5 18187082849833630138
106641 1 18410292531649583461
10670039 82 9943535098519589127
11315181 36 18202566173171934673
12236239 1 18186525415346035365
12516196 113 18259702293838786509
12838862 33 17385991901607941259
13533116 47 17917428675521007142
14123256 10 16732983119782403890
14150022 121 18340767044620463761
14251764 18 17676205766776637961
14251764 46 18334294275838814066
14933364 13 18273213097094804664
15131766 46 17200213040250287832
15247644 1 14707208816276638953
15419008 47 18342451534719592488
15461852 350 17489579083422357165
15510794 2 18272937119639900910
15840311 113 18334860554656283988
15849732 13 18413107268563476094
15980000 95 17458065962598683853
16120349 18 17676209117204973156
18335252 98 18411420596615829042
21033648 29 18200859790980933650
21150785 3 11818992985121197405
21267235 1 17821449053634938188
21792961 116 16702306715202416939
22224240 67 18113053835309726170
232437 2 18408604747822534250
249057 3 8502366737227100186
3092352 35 16487254374667140247
335352 9 17603868927251303519
33684 2 17275105024813327426
4073 2 18334858376743926386
4325135 7 18113337513773243710
5219985 9 16660361484885413965
5283156 175 12396295954984201268
5758199 1 18040715857195655987
59682541 35 17530685424247054753
59755656 520 16415469459069802469
67123 10 18413389843041310035
8209 1 18410856559639802570
9663363 56 16588019122073684637

> <PUBCHEM_SHAPE_MULTIPOLES>
506.38
28.99
1.3
0.93
0.1
0.01
-0.09
-2.33
3.25
0.6
0.04
-0.73
-0.13
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1085.076

> <PUBCHEM_SHAPE_VOLUME>
278.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$