62931417
  -OEChem-04252401033D

 35 36  0     0  0  0  0  0  0999 V2000
   -0.8619   -1.3351   -1.0019 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -0.7049    0.4919 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330    1.1852   -0.5142 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    0.9692    1.5928 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753   -2.0591    1.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130   -1.3534   -0.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    1.1015   -0.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    1.2475    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    0.8702   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    0.0836    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778    1.7538   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    2.4198    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    0.3470   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -1.1545    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    0.3069   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -1.0634   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    0.7572   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -1.9958   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -0.1654    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -1.5236   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    0.3135    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    1.7641   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    0.1556   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -0.2394    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    0.4523    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682    2.6642   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357    1.9929    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2916    1.0183   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905    2.7808    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435    3.2660    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    2.1210    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    1.8185    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -3.0576   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -2.2462   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429   -2.8646    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62931417

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.06
13 0.2
14 0.66
15 0.23
16 0.04
17 -0.15
18 -0.15
19 -0.14
2 -0.34
20 -0.15
21 1.16
3 -0.34
32 0.15
33 0.15
34 0.15
35 0.5
4 -0.34
5 -0.65
6 -0.57
7 -0.57
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 14 anion
3 8 11 12 hydrophobe
5 1 7 13 15 16 rings
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03C041D900000001

> <PUBCHEM_MMFF94_ENERGY>
38.4441

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18340758343311264224
10366900 7 17988634169537614985
11045977 3 18409449159123706106
11132069 177 18115032909422032197
11370993 144 18056775234363996939
12107183 9 17547573682315402699
12403259 118 18334007298476780116
12507557 5 18411980256577043189
12507560 40 18342181025078373951
12596602 18 18186515527704092728
12616971 3 16515977998982298245
12633257 1 17603312531027611645
12892183 10 18413390912482944087
13140716 1 17978792633724745287
13214271 11 18411134715097534181
13583140 156 18202278096187138873
13675066 3 18343302543997105972
14178342 30 18262250910811357325
14341114 176 18339370664741463481
14787075 74 18335423525118566618
15099037 37 18260269655235018325
15183329 4 10807942548162267392
15188451 53 17967526921891376539
15196674 1 18411981325733554926
15788980 27 14129060309244805311
15880784 105 17749108881230624496
17349148 13 17676497158706273534
17844677 252 18060144210784355028
17980427 23 18040724679564800077
18222031 100 16081087078553763782
19784866 170 18408887295870870404
200 152 18343012299335396135
20645477 56 17703787033418966676
21033648 29 17917980668411126081
21065199 12 18340492166554328667
21202864 24 17846217816884005895
22854114 59 18411983546183920710
23198884 109 13973963211873517581
23402539 116 17385721383171839725
23559900 14 18117568327058821814
26918003 58 18336263457703064229
3545911 37 18340487768618710957
474229 33 18409167744292680174
5104073 3 18339359660882374898
5924683 9 18333732429681542275
602551 16 17603591837161869802
90127 26 17774729640634786973
9996256 80 18201718474944544878

> <PUBCHEM_SHAPE_MULTIPOLES>
397.48
11.88
2.14
1.16
5.8
0.14
-0.22
-1.16
-3.47
-1.66
-0.26
-0.62
0.09
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.899

> <PUBCHEM_SHAPE_VOLUME>
229.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$