71306333
  -OEChem-12272215173D

 38 37  0     1  0  0  0  0  0999 V2000
    0.6965   -0.0524   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -3.2141   -0.6349 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0646   -1.4014    0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -0.9638    1.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    2.2090   -0.0536 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4007    0.9717   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -0.2004   -0.1652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0437    3.3689   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363    1.9978    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    2.6228    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -1.5691   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -2.1058   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -0.4771    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -0.2593    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369    0.3691   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -0.6667   -1.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -0.6292    1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    0.7674   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384    1.1751   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -0.1997    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    4.2635   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    3.0850   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    3.5336   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    2.9823    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683    1.4211    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    1.5068    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    2.0002    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652    3.6558    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    2.5721   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -2.3183   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -1.5446   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    1.1056   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614    0.9382   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788   -1.3727   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -1.2370   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -0.1738   -2.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -0.4929    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769   -1.0753    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
71306333

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.5
11 -0.11
12 0.91
13 0.71
14 -0.12
15 0.14
17 -0.3
2 -0.9
3 -0.9
37 0.15
38 0.15
4 -0.57
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 2 3 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
04400C5D00000001

> <PUBCHEM_MMFF94_ENERGY>
44.8123

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18337391672413085331
13538477 17 18188486870221202692
13764800 53 18200871768864181873
14617773 55 18040715866022837106
14817 1 16269717119987249193
15906896 17 18187931608211599851
16752209 62 18337095779552337423
16945 1 18337953389715686812
17357779 13 18059277860183216957
1813 80 18197505227590352543
20339313 130 17982738772377448143
20600515 1 18270671095310664715
20645476 183 18046346331808751308
20645477 70 17474940404337858311
20671657 53 18122047973964857471
21524375 3 17827635850961837809
22112679 90 18122372265391024445
22802520 49 17845659131948562540
228727 97 17968101975004466030
23419403 2 17766236093962880145
23557571 272 18201430377222754312
23558518 356 18045212748422077171
23559900 14 17986673659318427982
23598288 3 18261109621514707226
23598294 1 18409454656607992090
2748010 2 18124292046989614717
4175511 71 18123202448341484583
458136 41 17621335532699602481
6049 1 17918276454809339688
6992083 37 17608912211009979882
7364860 26 17406273708079716975
7615 1 17821723919300454356
81228 2 18342452642988920179
88987 49 18338513033034653884

> <PUBCHEM_SHAPE_MULTIPOLES>
321.39
5.83
3.42
1.47
4.92
0.43
0.04
-1.35
-0.45
-5.11
-0.53
1.16
-0.07
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.747

> <PUBCHEM_SHAPE_VOLUME>
197.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$