71464478
  -OEChem-12272215193D

 37 36  0     1  0  0  0  0  0999 V2000
    0.2437    0.1408   -0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -0.7365    1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391   -3.4580   -0.3839 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9876   -1.7013    1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    0.7713    0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.0774    1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188    2.1468    0.0700 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0311    0.8831   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677   -0.1936   -0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4523    2.4408    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347    3.3154   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    1.9477    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -1.6045   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -0.1900    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -2.3165    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    0.2100   -0.5108 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7697   -0.4592   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -0.1188    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    1.1611   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773    0.5598   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -0.2082    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    3.4458    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    2.4679   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614    1.7610    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851    4.2059   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    3.0673   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    3.4727   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022    1.7078    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    2.8828    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    1.1451    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -2.2475   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -1.5797   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    1.3015   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973   -1.5494   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -0.1305   -2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -0.2238   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697    0.5495    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
71464478

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
180
137
147
113
39
201
68
121
125
202
81
162
111
70
54
133
22
200
98
166
75
72
36
88
74
117
196
97
158
95
146
145
62
94
193
153
49
42
105
189
173
115
172
33
103
197
157
151
48
50
65
160
194
61
169
112
45
114
66
154
144
43
156
182
108
161
165
38
204
174
177
30
77
11
120
63
188
100
96
104
18
205
73
29
19
135
159
118
138
92
93
13
51
149
143
129
76
181
191
198
148
32
119
8
128
139
52
35
183
14
28
64
170
123
58
136
31
127
34
24
79
6
91
130
187
163
55
190
83
134
37
126
69
53
40
142
168
176
203
192
141
167
184
195
132
84
102
99
152
78
17
186
4
124
110
90
107
106
67
199
9
56
60
175
5
7
86
21
26
85
20
23
87
131
25
171
27
10
16
164
150
47
71
12
41
2
89
15
116
44
80
57
46
82
155
179
140
59
3
185
109
122
101
178

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.5
11 0.5
12 0.5
13 -0.11
14 0.66
15 0.91
16 0.12
18 0.66
2 -0.57
3 -0.9
37 0.5
4 -0.9
5 -0.65
6 -0.57
7 -1.01
8 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 16 anion
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
3 3 4 15 anion
3 5 6 18 anion

> <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>
0442761E00000001

> <PUBCHEM_MMFF94_ENERGY>
46.9562

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.118

> <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18408040710746235659
12532896 13 18126283043509381957
12553582 1 18194415604190365215
12788726 201 18190197817419185727
13538477 17 18261110729795390188
13583140 156 17915999357865453146
13764800 53 18202006477759485001
14178342 30 18335130961053528674
14787075 74 17756138243950854944
15309172 13 18123193394334458649
15842332 3 17894920624511984190
16945 1 18336837381060563261
1741750 31 18270116786457052624
18186145 218 17628922235745149948
20097449 115 18195528331595397935
20510252 161 18412544344596337482
20600515 1 18127995163982327853
20645476 183 18191298278345692349
20671657 53 18050844722073737023
21524375 3 17840573808849760373
21731228 192 18049164371689585609
22112679 90 18041290919157130132
22802520 49 17845107168321018084
23402539 116 18339354296658268694
23419403 2 17905016481653786093
23526113 38 17560516201437812142
23557571 272 18202007633585696588
23559900 14 18058170519421254774
23598288 3 18260843591382661943
23598291 2 17822587044476216574
23598294 1 18411418414724866178
2748010 2 18053365872060264421
312423 11 18114758121878265022
474229 33 18337106740841925509
6049 1 17917725599415278444
633830 44 17413310170112492877
6992083 37 17968094153847791460
7364860 26 17261882564281756391
7615 1 17822017527438574388
81228 2 18413394250110265975
88987 49 18337682918803703284
90316 7 18339369664098466483
9709674 26 18200591393842392782

> <PUBCHEM_SHAPE_MULTIPOLES>
330.23
6.86
3.4
1.26
7.78
0.43
0.09
-0.06
-0.99
-5.53
0.11
0.33
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.11

> <PUBCHEM_SHAPE_VOLUME>
199.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$