71312899
  -OEChem-04192420093D

 34 34  0     1  0  0  0  0  0999 V2000
   -4.1717    0.6805    0.3843 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.6595   -1.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645   -1.8943    1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -2.7302    0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   -0.0523   -2.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    0.3053    0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758    2.0443    1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    1.6685    1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793   -0.5243    0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392    1.4670   -0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -0.0431    0.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -1.4205    0.2963 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8576   -0.0173    0.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2501   -1.3850    0.2213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7290   -0.6412   -1.0309 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2923    0.6307   -1.1718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2422   -0.4425   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    0.9953    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577    0.6994    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -2.1289   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    0.5984    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396   -0.9141    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729   -1.2101   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397    1.6682   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -1.4043   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    0.1193   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -0.8423   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   -1.2753    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -3.1534   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    0.5868   -3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993    0.4196   -0.6120 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.1367    1.5875    0.6853 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.8250   -0.1196    1.0908 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.9792    2.0035    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  ISO  3  31   2  32   2  33   2
M  END
> <PUBCHEM_COMPOUND_CID>
71312899

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.67
10 -0.65
11 -0.73
12 0.28
13 0.3
14 0.28
15 0.28
16 0.56
17 0.28
18 0.57
19 0.06
2 -0.56
27 0.37
28 0.4
29 0.4
3 -0.68
30 0.4
34 0.5
4 -0.68
5 -0.68
6 -0.46
7 -0.57
8 -0.68
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
6 2 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0440260300000001

> <PUBCHEM_MMFF94_ENERGY>
33.0273

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.158

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18187924023352225770
10610426 29 12324240559468609567
11132069 177 17967818236759293007
11796584 16 12973598924346370545
12251169 10 17530686524032871783
12633257 1 18190441913986791408
13103583 49 15140965019800364621
13140716 1 17678180597192652724
13675066 3 18260267430125435087
14123255 52 18412821378529183289
14252887 29 17240481364825772002
14911166 2 12895353317553328798
14955137 171 17312828173761939812
15209294 21 18409724075563925936
16945 1 17749934644633330846
18769570 83 17560795529215751272
19862831 5 12175625091906763687
200 152 10375874086539686138
20112054 13 18334855021814603631
21637258 2 12396568668222639272
21713013 43 12750936829438645693
22079108 93 18340201998579531403
22182313 1 17460017501548852558
23402539 116 18060129972756791892
23402655 69 13901919864753716099
23557571 272 17774163555387044127
2748010 2 17388514044170342454
276578 36 18334299746962699302
2838139 119 17346874568237923784
2916195 48 18131066064866004889
3009799 131 12607405481809941370
347723 3 13470694745534368214
4463277 69 11602805879328626056
465052 167 15574721312974475704
474 4 18343017830531047672
58807428 26 17968362533796569690
633830 44 17774167786493910789

> <PUBCHEM_SHAPE_MULTIPOLES>
337.06
9.87
1.91
1.45
1.49
0.6
-0.37
-6.17
3.26
0.12
0.73
0.07
-0.08
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.088

> <PUBCHEM_SHAPE_VOLUME>
200.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$