5463905
  -OEChem-10261502183D

 35 35  0     1  0  0  0  0  0999 V2000
    1.9372    0.0138    1.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001    1.3205   -0.1471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3804    1.5941    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    2.5109   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    0.0625    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -1.1172   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    0.6904    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    2.2709   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -2.3487    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    1.0764   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -0.5109    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -3.4866   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    0.2409   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587   -1.3465    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -0.9705   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    1.1248   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    2.6323    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886    1.5275    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    2.7205    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    3.4077   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -0.7855   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879   -1.3738   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421    2.0458   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    1.4421   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    3.1654   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125   -2.6963    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -2.0817    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    2.0164   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068   -0.8131    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -4.3495   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -3.1810   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -3.8028   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735    0.5332   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -2.2896    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814   -1.6211   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463905

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
147
247
127
217
181
110
131
93
124
59
195
148
203
162
141
150
226
37
232
92
58
121
56
184
248
90
72
32
235
26
145
130
223
197
116
129
227
241
49
52
183
236
209
172
70
191
47
151
55
106
199
5
192
210
218
115
98
135
175
7
69
136
177
215
20
229
44
216
133
149
15
100
22
64
231
87
13
194
111
10
137
24
76
88
143
164
94
176
80
54
167
78
214
85
179
152
89
113
243
2
107
123
128
161
46
60
157
205
174
188
16
30
211
99
245
190
208
114
118
187
25
180
77
27
202
228
3
138
225
126
178
108
6
168
71
19
119
61
63
17
173
95
134
14
109
166
170
139
185
8
158
67
68
171
117
142
75
35
39
18
213
146
233
101
201
38
165
21
48
103
159
230
204
29
40
207
122
196
120
239
182
45
50
140
219
222
86
169
36
242
112
186
31
155
163
102
153
9
42
4
12
144
221
83
65
200
234
43
82
156
51
57
154
212
193
34
96
246
91
240
28
237
97
81
238
62
73
84
33
74
224
206
79
66
104
244
105
198
132
125
53
23
160
11
220
41
189

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
13 -0.15
14 -0.15
15 -0.15
2 0.06
28 0.15
29 0.15
3 0.14
33 0.15
34 0.15
35 0.15
5 0.45
6 0.06
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 8 hydrophobe
6 7 10 11 13 14 15 rings

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00535F6100000001

> <PUBCHEM_MMFF94_ENERGY>
23.5891

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 18193545671428174877
11796584 16 16198156596011254607
12553582 1 17977113353162542554
12616999 72 18337668749574685519
15502722 9 18336551598453005900
16945 1 18199463440914678649
17990270 104 18408881819581735561
18186145 218 17895463744691291357
20201158 50 18408877456195708179
20600515 1 17757804772681952832
20645477 70 18335691780718930503
20671657 53 18267023843184469454
20711985 344 17615966608593406232
20871999 31 17902514783394066596
21069387 34 17915158153822923245
21160774 45 17472979978898561135
21452121 199 18339354150713536322
21501502 16 18334288790833683385
21524375 3 17826797241876594336
22802520 49 18186803578206810305
23114952 82 18260546710252817757
23419403 2 14639870322213979032
23530152 11 18051414268869493478
23532345 88 18340194241736843263
23557571 272 17314235634433906403
23559900 14 18338507552461205296
3060560 45 18193838365028170516
4175511 335 18339359780978000044
5262128 65 18339084774211487307
7364860 26 18410293627167067224
81228 2 17690564083202744170
81539 233 18115024250710220516
9709674 26 18334852831745617211

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.91
3.29
1.13
3.09
1.68
0.11
1.33
-1.52
-4.27
-0.87
-0.02
0.02
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.937

> <PUBCHEM_SHAPE_VOLUME>
179.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
