151134
  -OEChem-06042102393D

 39 39  0     1  0  0  0  0  0999 V2000
    0.2581   -2.2762    1.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    2.4237    2.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266    2.3580    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.4132   -2.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -0.5193   -0.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -0.4041    0.3607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   -3.6689   -0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    0.3174    1.1319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1765   -2.2141   -0.2238 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7496   -0.0048    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -1.8449    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -1.6636    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    0.3670   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -0.4527   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650    1.7900    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    0.6155    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -0.2707   -1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    0.0178   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    1.9011    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    1.0149   -1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    2.1008   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    0.0114    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -1.8473   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327   -1.0778    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.5154    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -2.5515   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -1.9420    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    0.0193   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    1.4463   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -0.1574   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -4.0447    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -3.9135   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    0.4715    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644   -1.1095   -2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959    2.7463    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408    1.1707   -2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    3.1018   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    3.3732    2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    0.2048   -2.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151134

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
11 0.14
12 0.57
13 0.06
14 -0.14
15 0.66
16 -0.15
17 -0.15
18 0.66
19 -0.15
2 -0.65
20 -0.15
21 -0.15
28 0.37
3 -0.57
31 0.36
32 0.36
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
39 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 0.36
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 2 3 15 anion
3 4 5 18 anion
6 14 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00024E5E00000001

> <PUBCHEM_MMFF94_ENERGY>
36.7856

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.939

> <PUBCHEM_SHAPE_FINGERPRINT>
10730089 88 18059308569125608244
12892183 10 13046496468438380477
13149001 5 18342458200703332408
13690498 29 18052274074400020070
14251751 93 17967821573510928103
14251757 17 18271524290490292432
14251757 5 18338812198823433836
14713325 29 17169857658557685714
17357779 13 17561095695895258644
18186145 218 18272644679864189681
18915476 22 17201352125595393840
19784866 170 10809336720121128610
20871999 31 18410301332422772932
21069387 34 16343706572786888518
21202864 24 11819575760870763896
21524375 3 18189877778480049379
22182313 1 18197490942439059296
23402539 116 18342460292763712740
23526113 38 17774715484728366120
23557571 272 17907283708910714467
23559900 14 18343304773945040512
2637199 183 18408319973851640731
2748010 2 17979624955742693667
350125 39 18408610283866372579
49207404 50 10665492059672630676
5262128 65 17489581294819123001
5283173 99 18411419536170649464
6049 1 18125723640940549251
7226269 152 18412260606662362024
7399639 24 17049913214862172842
81228 2 17615964843657630243
9709674 26 17985532588537030209

> <PUBCHEM_SHAPE_MULTIPOLES>
392.86
8.84
3.03
1.71
7.66
1.53
0.22
-2.65
6.11
-1.95
-0.79
1
-0.61
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
800.803

> <PUBCHEM_SHAPE_VOLUME>
225.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
