4129448
  -OEChem-05052422523D

 37 37  0     0  0  0  0  0  0999 V2000
    4.5686   -0.2398    0.5503 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228   -2.2930   -0.6870 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -2.6462    1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    0.0017   -0.9402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -1.9696   -0.3824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -1.2570   -0.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523    1.4279   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    2.2778    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    0.8640   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361    2.8752    2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    0.9648    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    2.3244   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -0.8683    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    0.4876    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233   -1.3643   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -1.4048    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -1.6695    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    2.4891   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1031    2.0414   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    0.6143    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    1.6711    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    3.0882    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    1.6812   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928    0.3290   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    2.0895    2.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465    3.4787    2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598    3.5202    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    0.4563   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    2.5849    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    3.0578   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    1.1053   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -2.4123    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161    1.8066   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    3.5131   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    2.2829   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -2.9628   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -0.5437   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 36  1  0  0  0  0
  6 17  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4129448

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
165
232
145
200
204
256
57
219
136
162
245
116
102
169
242
183
8
188
108
185
258
164
89
206
193
87
254
199
253
82
95
70
221
167
276
194
92
178
36
9
237
62
214
249
101
223
72
146
58
32
216
248
115
135
97
144
163
260
157
138
234
227
63
85
266
159
268
175
225
274
208
201
171
52
69
107
246
233
177
189
121
271
21
259
181
154
220
190
170
239
93
118
68
198
218
196
104
96
14
98
187
192
184
160
230
74
262
91
61
111
48
131
55
66
238
142
182
44
195
130
139
99
114
273
81
197
150
37
56
149
263
86
119
134
241
143
270
88
272
155
215
217
128
17
250
125
106
45
174
54
207
156
269
103
22
83
67
100
180
38
124
244
19
43
179
224
265
73
172
158
30
132
79
166
161
59
257
122
152
12
222
46
186
23
126
240
117
34
33
50
267
110
213
113
80
65
129
153
137
49
25
235
151
71
20
77
229
176
236
243
247
40
4
26
28
112
120
147
251
105
275
191
203
141
202
261
252
13
231
226
75
41
11
47
15
173
51
133
123
168
76
94
24
228
29
6
264
209
211
39
109
3
27
60
127
255
10
18
90
16
140
64
53
212
31
7
210
2
35
148
84
5
205
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
11 -0.14
12 0.18
13 -0.09
14 -0.15
15 0.5
16 -0.11
17 0.72
2 -0.38
28 0.37
3 -0.57
31 0.15
32 0.15
36 0.37
37 0.37
4 -0.73
5 -0.43
6 -0.43
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
5 1 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
6

> <PUBCHEM_CONFORMER_ID>
003F02A800000001

> <PUBCHEM_MMFF94_ENERGY>
18.7815

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.166

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18262242243673291556
11615756 256 18409726274634686892
12390115 104 18262532501599347420
12633257 1 18263352612497804118
13828863 39 18192459474626453513
13887833 79 16988574493453820996
14123250 116 18412263943567179289
14123260 362 18201718419014478601
15163728 17 18201174199012593422
15342168 16 18197783202854434597
22182937 141 18408605881145125059
235170 7 16558470910681357364
38570 142 18191050987372426068
474 4 18260544506950171898
5104073 3 18261944211270308410
633830 44 18335414677802961518
8199 26 18411417323497224213

> <PUBCHEM_SHAPE_MULTIPOLES>
357.32
11.02
3.59
1.39
0.32
0.91
0.07
6.44
-0.64
-2.08
0.67
-0.53
0.87
-3.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.199

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$