65016
  -OEChem-03112017353D

 70 72  0     1  0  0  0  0  0999 V2000
    3.5556   -0.3648    1.3922 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    1.7073    2.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    1.6248   -0.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7787    1.4305   -2.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -1.4993    1.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    0.0765    2.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716    0.8047    1.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    0.9726    1.0822 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8097    0.4646    0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385   -1.6799   -4.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    0.4516    1.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0920   -0.3003    1.2373 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1603    0.6864    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    2.1911    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -1.7075    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    3.4674    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    2.1854   -0.6549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0180   -2.6088    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    4.7132    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    3.6442    2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846    3.3503   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -0.7539   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7702    1.1980   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    0.9490    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0816    2.6545   -2.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -3.4155    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399   -2.6353   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381   -0.1460   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -1.6692   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -4.2488    1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -3.4686   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -0.4535   -1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803   -1.9767   -2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460   -1.3688   -2.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547   -4.2753    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -0.1216    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -0.3897    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    1.4978   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -0.1876   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    2.1146   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    2.2622    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -1.6543   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -2.1955    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    3.4070    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.6477   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570    2.4878    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703    3.9529   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045    3.9993   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    4.6163   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    5.6071    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    4.8711    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    2.7844    3.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    4.5295    2.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.7747    2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    2.2111    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5106    0.1512   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869    1.3837   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216    2.3982   -3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6566    3.2584   -3.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836   -3.4018    2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -2.0128   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    0.5708   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -2.1553   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -4.8763    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985   -3.4889   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    0.0272   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -2.6915   -2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257   -4.9237    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -2.3431   -4.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -1.2392   -4.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 55  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  0  0  0  0
  7 24  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 45  1  0  0  0  0
 10 34  1  0  0  0  0
 10 69  1  0  0  0  0
 10 70  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 44  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 46  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 30  1  0  0  0  0
 26 60  1  0  0  0  0
 27 31  2  0  0  0  0
 27 61  1  0  0  0  0
 28 32  1  0  0  0  0
 28 62  1  0  0  0  0
 29 33  2  0  0  0  0
 29 63  1  0  0  0  0
 30 35  2  0  0  0  0
 30 64  1  0  0  0  0
 31 35  1  0  0  0  0
 31 65  1  0  0  0  0
 32 34  2  0  0  0  0
 32 66  1  0  0  0  0
 33 34  1  0  0  0  0
 33 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65016

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
121
148
96
36
67
84
69
17
85
140
80
130
182
176
120
55
93
78
145
132
42
137
161
86
125
173
94
171
154
108
112
33
136
57
128
101
166
79
118
180
110
74
54
50
52
144
119
127
32
27
123
87
146
66
102
142
92
49
135
172
39
61
64
59
77
177
81
76
11
147
168
35
95
31
115
122
151
141
28
56
71
73
72
70
25
105
167
159
63
164
181
34
6
134
60
83
48
14
104
7
131
16
138
47
163
89
179
106
117
5
58
30
157
139
38
165
90
170
43
124
174
155
98
65
156
9
116
22
51
143
24
37
68
23
53
160
149
129
175
100
41
99
21
178
2
19
8
153
88
40
158
150
29
126
152
107
46
183
103
10
3
26
13
113
109
62
169
12
44
91
111
4
162
97
133
18
114
82
75
20
45
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 1.45
10 -0.9
11 0.28
12 0.3
13 0.36
14 0.36
15 0.14
17 0.28
18 -0.14
2 -0.68
22 -0.01
23 0.28
24 0.78
25 0.28
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.43
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.1
35 -0.15
4 -0.56
45 0.37
5 -0.65
55 0.4
6 -0.65
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.4
7 -0.57
70 0.4
8 -0.85
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 16 19 20 hydrophobe
5 4 17 21 23 25 rings
6 18 26 27 30 31 35 rings
6 22 28 29 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0000FDF800000001

> <PUBCHEM_MMFF94_ENERGY>
77.9283

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.993

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 17759506060608809403
11285246 1 18128246788557445769
11991303 11 17967813813344326907
12717326 150 16056054424167651167
13540713 4 18269832180470269704
13690498 29 18265912404379940326
14068700 686 17832982024689421553
14202776 33 17386017169654930863
15219462 58 17750516350471979730
15484559 13 17979898433717262967
20775438 99 18055321817046240333
21033650 10 17604427530339073515
22393880 68 18335985358728683178
22440779 20 17389136561130466803
23559900 14 18131072649441091048
4015057 19 17846495933106340745
46194498 28 18127140886260374042
508706 21 18409732889175077215
613672 6 18060422374763280074

> <PUBCHEM_SHAPE_MULTIPOLES>
673.97
14.54
5.94
3.14
0.03
0.57
-2.26
0.47
-11.66
-6.22
1
2.58
0.17
7.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1383.997

> <PUBCHEM_SHAPE_VOLUME>
389.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$