144890
  -OEChem-06191302363D

 35 35  0     1  0  0  0  0  0999 V2000
   -1.2411    2.7651   -0.2347 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -2.1134    0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    0.2904   -0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -1.1544    0.3926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -0.0524    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   -1.0757   -0.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7788    0.0736    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526    1.2792   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -1.0651    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -0.7109   -1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547   -0.9959    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    1.3484   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948    0.2108   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    3.8776    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -3.3063    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    0.6289    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -0.3652    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    0.8986    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -2.0735   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -1.9721    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -0.7217   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    0.2855   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700   -1.4292   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284    2.2777   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -1.4514    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -1.8699   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    4.1236    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    3.4170    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    4.8048    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -3.2049    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -4.0939    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -3.6321   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    1.6209    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    0.6462   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -0.1180    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
144890

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
21
47
86
93
82
75
76
92
88
41
12
65
49
66
79
63
64
84
69
53
78
73
85
90
83
15
54
32
44
77
51
58
23
89
34
72
45
2
71
30
62
94
24
52
91
29
33
43
31
27
42
17
70
60
87
19
50
80
61
36
20
11
39
38
25
14
74
46
68
28
37
40
26
81
35
55
16
67
4
13
8
10
59
1
18
48
56
57
22
7
9
3
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.33
11 0.08
12 -0.15
13 0.08
14 0.23
15 0.28
16 0.28
2 -0.36
20 0.15
24 0.15
25 0.36
26 0.36
3 -0.36
4 -0.99
5 0.14
6 0.27
7 -0.14
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 7 8 9 11 12 13 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>
1

> <PUBCHEM_CONFORMER_ID>
000235FA00000015

> <PUBCHEM_MMFF94_ENERGY>
55.9025

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18266464384970706152
10967382 1 18337114578349956730
11578080 2 17773572976246644433
116883 192 18053380994687521559
12553582 1 18413101784254573439
13140716 1 18120658191145431930
14178342 30 18120365463665577200
14617773 55 18267583494470891849
15442244 35 17832425297921429354
15757776 16 18340483456176192207
15906896 17 17767396886394928325
16945 1 18261968409020860884
193761 8 18120376449817425570
20510252 161 18412830187982413464
20511035 2 17324399240347741064
20645477 70 18336541630198584311
21501502 16 18119250567264557922
2334 1 17760096506958578854
23388829 49 18409732858909404276
23402539 116 18271523190915120620
23419403 2 16167979222710912017
23557571 272 18271817782590428828
23558518 356 18044102250151393922
2748010 2 18118412734982605420
34934 24 18340769256554150449
589210 1 18121219770956773800
7364860 26 17982735474211784569
74978 22 17834116342726116332
81228 2 18189347779019915785

> <PUBCHEM_SHAPE_MULTIPOLES>
316.4
5.63
3.65
0.97
0.44
1.97
0.18
-2.31
0.53
-0.1
-1.06
0.45
0.03
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.104

> <PUBCHEM_SHAPE_VOLUME>
193.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$