63402909
  -OEChem-05092402263D

 41 40  0     1  0  0  0  0  0999 V2000
    0.7668   -2.8650    0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -2.0175    1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -0.8522   -0.1968 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8026   -0.1739   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    0.1672    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365   -1.5243   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789    0.5487    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    1.3803   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    1.2763   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -1.9501    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   -2.2955   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    2.3533    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    2.0844    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656    0.3266   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420    3.5415   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -0.9379   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    0.5377   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    0.5266    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696   -0.3467    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -0.7688   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -2.2243   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    1.2987    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -0.1683    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    1.9147   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632    1.0509   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    1.9964   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -3.0750   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -1.6327   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -2.7833   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    2.7148    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    1.8365    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    2.6408    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    2.8078    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    1.4301    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    0.8619   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -0.1239   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -0.4792   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    3.2159   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    4.0994   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    4.2236    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373   -3.5625    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 41  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 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
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63402909

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
147
60
141
140
65
137
39
145
58
84
189
165
181
152
66
212
156
110
196
115
107
160
70
42
175
188
63
73
40
45
178
158
104
161
174
200
151
194
139
96
94
131
56
52
87
101
162
204
149
169
102
210
167
30
202
54
111
197
118
105
90
179
124
155
117
51
109
126
112
144
74
59
198
168
78
142
143
83
208
114
164
163
183
22
121
79
95
119
182
125
61
72
81
129
166
192
135
92
211
108
77
201
32
67
36
185
209
89
187
98
130
120
50
38
80
11
100
4
57
195
207
13
171
48
213
2
203
85
113
148
5
12
6
123
41
55
20
75
88
173
133
132
26
190
29
86
68
184
37
153
93
106
170
191
82
43
103
159
180
62
9
154
116
8
146
199
3
76
193
18
122
127
150
177
10
206
46
134
23
49
31
91
186
97
7
136
138
15
24
53
14
69
205
34
176
128
27
28
25
21
172
99
19
64
35
47
71
33
157
17
16
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.66
2 -0.57
3 0.06
41 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 11 hydrophobe
1 15 hydrophobe
1 2 acceptor
3 1 2 10 anion
3 9 13 14 hydrophobe
5 3 4 6 7 9 hydrophobe
5 3 5 6 8 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
03C7739D00000001

> <PUBCHEM_MMFF94_ENERGY>
21.2644

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.706

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 17907280062536422735
12532896 13 18409169900487426036
13024252 1 11531575182148227175
13294875 104 18198330759370565824
14123255 52 18339921502608100325
14817 1 14328395333636942551
14943834 7 18266436747030534959
15490181 7 18340496568774273447
15534591 1 18408608062803777952
16945 1 18270951440473710279
17134986 127 18268709402931116140
187816 3 17976243948523132751
20510252 161 18269554016881799240
20671657 1 18195522584707752720
21524375 3 18265904566011767157
23402539 116 17982438592839100406
23419403 2 17117543809845960767
23558518 356 18409166644907256740
305870 269 18190465965091433680
3060560 45 17551791422158030629
5939293 188 17329143577181842305
68419 9 18124563484617217943
7364860 26 17834117437763825021
81228 2 18192430989938920968
81539 233 17971762072972285429

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.53
3.88
1.26
4.59
1.11
0.22
5.1
-0.95
-3.58
0.35
-0.02
-0.7
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
553.009

> <PUBCHEM_SHAPE_VOLUME>
186.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$