65059981
  -OEChem-04232410583D

 34 35  0     1  0  0  0  0  0999 V2000
    0.7892   -0.5926    1.4683 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820    2.8209   -0.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    1.4346    1.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -0.7027    0.2377 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0307   -0.7604   -1.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -1.6012   -0.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1497    0.5570   -0.4919 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2201   -1.0049   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -2.9521    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965   -1.3518    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    0.3939   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    1.6097    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -0.0293    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063   -0.2007   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    0.5243    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    0.1970   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    0.9094    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    0.7489   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -1.8337   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    0.9417   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -2.8277    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -3.5725    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -3.5360    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -0.6607    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -2.0993    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296   -1.8566   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -0.4508   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    1.2840   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    0.3365   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    0.6527    2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    0.0760   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    1.3401    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911    1.0542   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300    3.5214    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65059981

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
17
96
123
14
161
103
66
70
134
49
33
80
47
102
141
133
95
93
89
15
153
55
145
105
67
38
16
149
120
46
150
69
136
73
86
144
83
148
64
155
142
81
128
152
58
50
156
146
75
157
82
60
129
34
108
94
117
116
138
56
30
11
135
131
119
160
112
2
72
10
99
65
122
51
113
43
154
106
124
118
53
92
79
109
137
68
6
158
91
57
32
54
85
18
21
162
126
63
110
42
84
159
97
143
27
40
20
12
61
87
29
114
104
23
151
45
125
76
44
147
1
59
132
26
100
3
88
13
140
4
107
5
130
7
19
127
8
52
121
101
115
24
37
25
22
9
41
31
28
98
62
48
36
35
139
78
39
71
90
77
74
111

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 0.27
12 0.66
13 0.04
14 0.23
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.65
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.81
5 -0.57
6 0.45
7 0.33
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 12 anion
5 1 5 8 13 14 rings
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03E0BC8D00000011

> <PUBCHEM_MMFF94_ENERGY>
43.7788

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341324492620051829
10646746 165 18342738524987289392
11615756 256 18272096045079541752
11640471 11 17895464856444008872
11725454 13 16985708101258241530
12173636 292 18410857616623809229
12236239 1 17458619068539224050
12491281 212 18186804690439757914
12670546 56 18334564764120493674
13583140 156 17986935527357807194
13764800 53 18411426089873466305
13965767 371 17680142984661506837
14123260 362 18335138687156316764
14739800 52 18119235415206390480
15775835 57 17894628141017174349
16945 1 18337953501363847846
1741750 31 18410575076205292618
18186145 218 16487256590775195526
19862831 5 13973963186077216556
200 152 15647329805625514259
20112054 60 18412539933527546959
20510252 161 18411982481438408179
20645477 56 18342184379226143018
20645477 70 14635690013443982266
21524375 3 18269270171389141671
21639500 275 15482381075674201762
21713013 43 15266762417055645037
22182937 141 18202292381185283225
2306618 200 17822561789962884423
23402539 116 18340196518365246911
23402655 69 16128666245111549872
23493267 7 18342178882069177842
23557571 272 18198901611594423487
23559900 14 18059581244373997926
25 1 17845943904964329755
3268164 11 18130497617586287045
4028521 119 17988359269739434137
5281201 14 17846508053762506276
6049 1 17916873559386908802
6442390 28 18270698484602377059
77492 1 17458898336203282042
7808743 9 18409737226881140368
81228 2 18263648544503861787
9882013 296 13407093516963850860

> <PUBCHEM_SHAPE_MULTIPOLES>
352.58
8.01
2.19
1.47
4.76
0.16
0.07
-3.48
0.1
-2.85
-0.3
0.32
-0.23
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.559

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$