57447351
  -OEChem-04262403083D

 29 30  0     1  0  0  0  0  0999 V2000
   -0.9073    0.6837    1.7014 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -2.3870    0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5633   -0.7745   -0.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    0.6512   -0.8645 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    1.7015    0.3260 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4352    0.8483   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    1.0168    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    3.0698   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -0.4537    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -0.0181    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    0.0560   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -1.1985   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861   -0.5928    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825   -0.4644   -1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -1.1004    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786   -1.0380   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    1.8947    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    0.6212   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    1.4396   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    2.9686   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    3.5988   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    3.6979    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -0.2410    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -1.1056    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -0.6450    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -0.4209   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088   -1.5495    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818   -1.4380   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339   -2.8590    0.2109 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 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  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  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  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
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57447351

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
89
75
90
57
87
83
23
5
33
40
69
86
65
58
26
79
66
73
27
64
67
62
91
17
60
81
80
88
47
56
49
25
2
61
78
43
44
31
13
19
82
32
24
20
63
30
4
50
76
68
39
9
22
34
35
10
45
12
70
72
15
36
54
48
11
7
85
53
16
21
92
3
38
6
28
42
8
46
51
84
77
14
18
71
37
41
52
29
55
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 0.04
11 0.23
12 0.66
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.65
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.57
4 -0.57
5 0.18
7 0.2
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
3 2 3 12 anion
5 1 4 7 10 11 rings
6 10 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
036C93B700000001

> <PUBCHEM_MMFF94_ENERGY>
22.9278

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17846781832231564895
10465860 71 16008748030581139671
11132069 177 15267072462465719649
11137873 295 18333729109239182283
11543360 7 15936416645352846014
11578080 2 17845069866362254641
11769659 78 18201998850029397065
12186901 62 15936405637631228171
12363563 72 18334575703270347090
12553582 1 18411984633306797998
12707595 3 18187357744730442048
12892183 10 15195280907076055078
13533116 47 18198062684923972563
14252887 29 18339350951089534048
15375462 189 17917712465004613920
1813 80 18272101478233874340
18186145 218 17313095393531399369
18915476 22 17971203770147150072
193927 3 18201729456795937014
19784866 240 18202282524261511111
200 152 18187929439506478586
20291156 8 18343584014794945642
20361792 2 18411982442752138292
20645477 70 18262227953852340711
20671657 53 18408884031600812084
20693207 138 17750243671582632555
20871999 31 16225769618465329879
212916 134 15553904221314931667
21731228 192 11383820572393853412
2255824 54 18198065978763065916
22646028 28 18201720660634134974
22926399 37 10881397647460113439
232386 152 16916786335504028077
235170 7 16660649527147077718
23526113 38 17603589659618835856
23598291 2 18272665561705590768
27216 239 11455302034907080998
3323516 105 17894909663454972251
351380 3 18273501160831331534
4072396 5 16702029686371386719
4990 188 17603855754538750513
573450 72 17203614808945578627
6049 1 17822004363263935853
77492 1 17774169040455828825
7970288 3 18412826858971841446
90316 7 17132125636507151961

> <PUBCHEM_SHAPE_MULTIPOLES>
316.4
8.43
2.15
1.35
2.2
0.89
0.13
-6.41
-0.9
2.62
-0.1
-0.99
-0.04
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.111

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$