5354339
  -OEChem-05191302513D

 36 36  0     1  0  0  0  0  0999 V2000
    0.3474   -0.0655    0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    1.7653   -0.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    1.3028    0.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0509   -0.0891    0.6018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3617   -1.2498   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565    1.8123   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512    1.3583   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    0.4420   -0.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9191   -2.5807    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848    0.8844    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -3.7320   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    0.4902    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -0.1934   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9842   -0.1448    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597    1.9849    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534   -0.2910    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -1.1130   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354   -1.3051   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    1.2295   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    2.8546   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    0.7701   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    2.3943   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -0.2204   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -2.7584    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -2.5692    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   -0.1859    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083    1.4293    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239    1.0637    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747   -3.8049   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -3.6034   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -4.6793   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.1223    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770   -0.8276   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    0.2201   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    0.5125    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151   -1.1483    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5354339

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
219
195
223
224
5
113
64
193
177
198
141
110
134
69
92
91
189
187
172
183
123
166
214
171
55
124
11
114
131
203
208
179
80
197
222
204
158
45
107
211
97
184
192
226
70
180
199
215
155
50
22
157
127
168
142
117
194
178
20
61
119
190
146
164
85
148
220
63
216
77
73
202
87
108
181
96
60
149
139
13
144
38
37
126
68
81
185
100
14
169
57
53
151
130
47
182
152
49
140
41
206
42
52
67
116
76
103
170
98
33
129
16
217
74
162
167
176
28
56
120
207
165
35
78
99
58
212
173
201
66
51
43
156
147
174
83
122
40
106
15
62
89
159
34
163
221
23
213
54
105
88
137
138
30
3
48
112
109
128
86
153
161
84
32
82
188
150
31
104
145
154
225
8
7
160
26
101
175
133
118
25
121
79
200
59
36
135
21
191
143
12
196
9
209
4
210
115
125
72
65
95
93
186
24
136
94
205
102
39
10
90
71
132
75
218
18
17
27
6
19
44
111
46
2
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
12 -0.29
13 -0.29
14 0.14
2 -0.56
32 0.15
33 0.15
4 0.28
6 0.28
8 0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 11 hydrophobe
1 14 hydrophobe
1 2 acceptor
6 1 2 3 4 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051B36300000001

> <PUBCHEM_MMFF94_ENERGY>
17.8138

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 17896053181354495693
11322862 65 18411422791001492646
116883 192 18125439967199364207
12500047 106 18341607118831984138
12715332 25 18412267250523036067
13024252 1 15502378906654515089
13380535 76 18271807886969928502
13544592 145 18200887158386098822
14178000 15 17404576066627470759
14577589 140 18335143085218476760
14993402 34 18334568032342828821
15042514 8 18335424585933700091
15309172 13 18337957787936316817
15669948 3 18261106383699845890
16945 1 18335126588254679273
20510252 161 18198623233547960216
20524608 308 18412261752859519002
20645477 56 18410008828186551304
20711985 365 18267024040642084799
20871998 184 18335710441750269434
21452121 199 17474650128561110042
21501502 16 18192433193610565244
22224240 67 18343027671092030937
23402539 116 18271517620184801829
23419403 2 16700038581802613987
23532345 11 18197484332732213064
23557571 272 18199196255621228876
23559900 14 18272649052963855608
257057 1 17764866183820489631
2748010 2 17973155128286934077
298252 57 18261108530703517809
3250762 1 17841135964186876473
366044 4 18410293571332414561
43471831 8 18192997006646294987
465052 167 17677918853786245817
58051976 100 18334861610853825662
6338986 31 17763739188765584286
69090 78 18409727344181815744
7364860 26 17836083364844062067
81228 2 18048863380402561587

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.39
3.02
0.88
7.37
4.01
0.02
-1.6
-1.03
-2.5
0.89
-0.23
-0.06
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.635

> <PUBCHEM_SHAPE_VOLUME>
167.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$