7408103
  -OEChem-12282218303D

 37 37  0     1  0  0  0  0  0999 V2000
    5.3453   -0.7448    0.1202 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -2.2168    1.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    2.0683   -0.9500 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0932    2.3105    1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -0.4904   -0.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -3.5348   -0.5440 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2558    0.8423    0.9391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073    2.2162   -0.7881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -2.0445   -0.5732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9888   -1.4653   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    0.1244    0.4336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4868   -1.6165    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -0.5088   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    0.0426   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    0.0319    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428    1.6505    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    0.9130   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315    2.1386    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080    0.2836   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -1.7824   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -1.8642   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -1.7699    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970   -0.0781    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -0.3283   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -1.5980    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636   -0.0925   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -3.8683   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -3.9770   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -3.8874    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -0.2073    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    1.1195    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    0.5353    1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    0.6698   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    2.9719    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453   -0.0124   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843    1.3377   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997    0.1507   -2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 32  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7408103

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
170
40
120
192
116
187
188
12
82
20
52
39
196
141
131
83
13
34
17
169
154
145
11
92
173
178
63
151
125
65
119
107
106
99
158
23
117
189
175
29
176
190
182
127
112
102
66
128
14
53
144
168
50
111
149
86
167
172
197
71
98
181
104
46
5
146
49
113
194
94
22
18
110
96
101
130
171
156
123
44
32
159
59
199
162
6
183
60
30
147
64
139
8
24
31
75
126
33
142
4
87
10
174
105
152
9
155
81
37
138
2
161
19
21
88
61
28
122
186
48
134
191
15
16
7
150
195
91
100
73
85
136
55
3
38
74
80
35
72
89
27
45
41
70
69
137
115
163
109
57
79
166
140
124
184
67
160
177
62
108
47
36
95
121
135
84
164
93
143
51
148
25
58
26
103
114
56
68
193
43
165
90
97
77
200
76
118
132
78
54
133
129
185
180
42
198
157
179
153

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.46
10 0.18
11 0.19
12 0.57
14 -0.33
15 0.23
16 0.91
17 0.08
18 0.04
19 0.23
2 -0.57
26 0.37
27 0.45
28 0.45
29 0.45
3 -0.9
32 0.27
33 0.15
34 0.15
4 -0.9
5 -0.73
6 -0.85
7 0.03
8 -0.57
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 donor
3 3 4 16 anion
3 7 8 18 cation
5 7 8 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
007109E700000001

> <PUBCHEM_MMFF94_ENERGY>
24.725

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.875

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17831028922670836553
12403259 226 18055347195891889027
13132413 78 18335979792340213164
14251751 93 18187361021532084393
14251757 5 18411429418668312460
14790565 3 18123195606390549488
15442244 35 18337386140816311952
17802600 8 18339916112797904219
17804303 29 18340768234003495004
18219364 16 18263924350418854845
18927931 339 9223231871050933624
20871999 31 18336269024413151238
21501502 16 18193276510217173020
21524375 3 18408603643752136747
23402539 116 18338792326336776646
23559900 14 18272650126679299226
350125 39 18409733980317634291
5283173 99 18411980265662863064
59755656 215 18343018878824906087
7226269 152 18341326687733053088
81228 2 17903350751887001059

> <PUBCHEM_SHAPE_MULTIPOLES>
357.33
9.17
3.03
1.12
12.28
1.03
0.05
-1.25
1.84
-2.86
0
0.27
-0.23
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.705

> <PUBCHEM_SHAPE_VOLUME>
216.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$