21601936
  -OEChem-05092401333D

 59 59  0     1  0  0  0  0  0999 V2000
    0.1321   -2.5425   -0.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -1.5759    2.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    2.6369   -1.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    1.1376   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -2.5814    0.7510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8968   -1.8072   -0.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2571   -1.8865    1.3935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2728   -2.3614   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439   -2.6781    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925   -1.9901   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -2.2453    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397   -1.3218   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -0.9140    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -0.7913   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124   -0.9858   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    0.6778   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272    0.3422   -2.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    2.4439    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201    1.3393    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    2.1239    1.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    1.6282   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778    3.2652    1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    1.3935   -1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    2.9667    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065    3.7261   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -3.5081    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473   -0.7283   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -0.9180    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -3.4583   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -2.0565    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -3.6595    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -2.3172   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509   -2.4114    3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -2.8923    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478   -1.1604   -2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -0.1448    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -0.5710    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507   -1.0217    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316   -1.3050   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -1.7166   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -1.3671   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987    0.9782   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    0.1980   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    0.7066   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    2.6050   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    3.3867    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170    0.3992    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591    1.2401    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    1.9480    2.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    1.2000    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    2.6675   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    4.1948    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251    3.4297    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    3.7944    2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950    2.8290    3.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    2.0583    2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    4.6552   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    3.6472   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    3.7483   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 33  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  2  0  0  0  0
 16 42  1  0  0  0  0
 17 23  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21601936

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.3
10 -0.29
11 -0.29
12 -0.29
13 0.14
14 0.28
16 -0.29
17 0.06
19 0.14
2 -0.68
21 -0.29
23 0.66
25 0.28
26 0.1
27 0.1
3 -0.43
31 0.15
32 0.15
33 0.4
34 0.15
35 0.15
4 -0.57
42 0.15
5 -0.05
51 0.15
6 -0.05
7 0.51
8 0.23
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 4 acceptor
4 11 13 15 17 hydrophobe
5 18 19 20 21 22 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
01499E9000000008

> <PUBCHEM_MMFF94_ENERGY>
18.3408

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10615611 76 18264783068841522079
12147406 95 17269441586690369367
12788726 201 18200887205055758324
13947920 75 18271253720773189006
14117953 113 17472978402930628037
14251757 17 17843967180995654689
15297060 5 17558267622828558891
15420108 30 17547866148567565040
18336668 15 18264189336377533824
474144 1 18336265626714146817
5895379 119 18200318693235863462
6034566 193 16663769000432155446
6287921 2 17264703412638380219

> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
9.63
4.9
2.53
6.44
2.8
-0.64
-0.43
5.27
-1.7
-1.35
-1.91
1.17
-3.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.995

> <PUBCHEM_SHAPE_VOLUME>
300

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$