146152593
  -OEChem-06142410143D

 38 39  0     0  0  0  0  0  0999 V2000
    4.2634   -1.4920    0.5292 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    2.4251   -0.4906 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353    3.3157   -0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978   -1.2433    0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546   -2.2248    1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -0.3154   -1.9970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -0.5615   -1.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    1.3627    0.7842 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -2.3616   -0.9367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    0.1006   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    1.5538   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   -0.7220    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837    1.8300    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3319   -0.5577   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    2.1566    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    1.5174    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2354   -1.3927    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -0.0020    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    0.2370    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    1.1048   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9770   -2.0733    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -2.6574   -1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    2.0933   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312    1.9804   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010   -1.7826    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850   -0.4532    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990    1.3312    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    2.9067    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293   -0.8288   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389    0.4911   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    0.4077    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.5053    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    1.2098   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224   -2.1309   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6348   -2.6772    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -2.9451   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964   -1.7931   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -3.4946   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  9 22  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  3  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152593

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
232
60
107
253
222
176
153
165
42
79
17
142
170
64
212
113
190
56
228
140
115
221
145
26
244
197
95
231
219
123
74
242
185
70
34
254
220
59
54
121
210
78
186
43
236
88
143
148
155
202
243
226
118
203
91
133
27
201
227
216
127
135
22
75
106
63
175
111
36
92
159
224
208
229
146
120
141
151
206
82
217
233
10
172
196
93
192
98
204
100
72
184
69
35
164
16
110
182
71
241
168
49
80
215
177
131
187
76
205
67
166
218
108
191
41
47
161
114
126
149
158
195
57
23
89
94
73
68
105
109
128
130
83
12
245
134
188
193
129
223
31
102
97
207
61
144
169
139
156
45
18
167
200
87
25
48
138
150
209
181
157
179
154
65
40
178
132
225
81
62
211
85
51
250
171
6
104
101
96
162
252
238
116
194
240
122
33
5
237
214
173
55
251
117
112
39
4
86
160
246
37
30
2
19
147
234
3
103
189
136
163
235
198
58
249
183
44
84
14
180
152
53
99
32
119
29
77
7
8
230
125
137
28
52
38
248
13
46
199
90
213
174
66
9
124
15
239
20
247
11
24
21
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.5
10 0.23
11 0.09
12 0.09
13 0.3
14 0.2
15 0.71
16 -0.05
17 -0.2
18 -0.06
19 -0.15
2 -0.08
20 -0.11
21 -0.18
22 0.36
3 -0.57
31 0.37
32 0.15
33 0.15
34 0.42
35 0.18
4 -0.65
5 -0.65
6 -0.21
7 -0.21
8 -0.73
9 -0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
1 9 donor
5 2 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
08B61C9100000001

> <PUBCHEM_MMFF94_ENERGY>
24.8355

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.539

> <PUBCHEM_SHAPE_FINGERPRINT>
11135926 11 18195796591116585948
117089 54 18268724817585215279
12107183 9 18340778036010869929
12166972 35 17603868858600567446
12422481 6 17701838608920869265
12553582 1 18201991144968935516
12633257 1 15913035538966932617
12788726 201 17917724512488489505
13533116 47 18337957908548712193
13551218 46 18131635569408914335
13673619 4 17968096439223930175
13782708 43 17821722862770668139
13955234 65 18124594447147894297
1420 369 18342174440724515608
14528608 73 7853575695376066019
15375462 189 18201434830555655693
15537594 2 18200593716997453356
17492 89 18340488846576393854
1813 80 18188496770210647228
193927 3 18412545383851633995
1979834 28 17704358757584846759
20291156 8 18341606006087632548
20403669 9 18409168800886316011
20567600 75 18187920738488130783
20645477 70 18408603677753010016
21033650 10 16081640063740349693
21267235 1 18412831278755932622
212916 134 14979687619540978877
21315759 227 18261105257949487594
21315764 119 16588575402027810695
21421861 104 18202290233453422925
21623969 137 18411139155703737011
21673915 165 18058721387304449094
23559900 14 18058431137736446560
3004659 81 18333446521818599104
33382 64 18335706082875545953
339767 52 18197199379058806620
345986 75 17917719015278224729
34797466 226 16588307263013828933
439807 62 17967248685399264843
4461854 278 18060422434751417966
46194498 28 17313381296150024540
463206 1 18200023083358485079
465052 167 18339931532020692655
5104073 3 18272649030503115313
56633871 153 17989487394719041543
7970288 3 18335697191819165379
79837 15 17411634497449407105
88748 71 18410008801825734859

> <PUBCHEM_SHAPE_MULTIPOLES>
422.92
14.27
3.32
1.26
17.62
0.32
0.25
-11.64
-3.27
-2.72
0.02
0.2
-0.65
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.901

> <PUBCHEM_SHAPE_VOLUME>
251.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
