146153043
  -OEChem-06142410173D

 41 43  0     0  0  0  0  0  0999 V2000
    2.6507    3.4252    0.5952 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    3.0049   -1.5287 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    3.4052   -1.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    0.8457    2.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -2.8658   -0.6450 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -3.8810   -0.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    0.2735    0.6174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401    2.6848   -1.1277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329   -0.4737    0.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635   -0.2266    1.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -0.9737    1.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -2.6262   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -2.0504    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153   -2.3227   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -0.6073    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -3.2145   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    0.9376    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    1.7913    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -2.8854   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    1.7262   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    2.8636   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    0.7444    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    3.5135   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216    0.6044   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.6197   -2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428   -1.0732    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -2.6529    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -2.1038    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -2.4744   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -1.2764   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -0.5376    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -0.2539    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -3.1016    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   -4.2682   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    0.4172   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    4.5809   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728    1.1496   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -2.3816   -2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1515   -2.1104    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043   -0.5224   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279   -1.0289    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 25  3  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153043

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.34
10 -0.23
11 -0.42
12 0.23
13 0.09
14 0.09
15 0.3
16 0.2
17 0.72
18 -0.09
19 -0.2
2 -0.34
20 0.29
21 -0.04
22 0.23
23 0.86
24 -0.3
25 -0.18
26 0.26
3 -0.02
35 0.37
37 0.15
38 0.18
4 -0.57
5 -0.21
6 -0.21
7 -0.73
8 -0.41
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 25 hydrophobe
1 4 acceptor
1 7 donor
1 8 acceptor
5 3 8 18 20 21 rings
5 9 10 11 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
08B61E5300000002

> <PUBCHEM_MMFF94_ENERGY>
24.4375

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 15167607127292131800
12035759 4 17400345145535083333
12403259 327 16845283995138853491
12788726 201 17538856775547195616
13140716 1 18195804300481927760
133893 2 18123223240299140643
13402501 40 17693934099137394303
14289585 56 17390205350514594845
14363568 33 18338536191123871538
15324884 4 18052796092807921816
16120349 306 17980190113077346128
1813 80 18262810540485936673
22182313 1 18125139555869704834
22907989 373 17834122939933228398
23419403 2 17842534285083885744
3060560 45 18046634674296119972
3298306 158 18189908693327312685
4409770 3 17621028764470971430
469060 322 18052499310816324374
57091435 65 18337398235064572055
6669772 16 18124333837490994636
9981440 41 9726477174531255149

> <PUBCHEM_SHAPE_MULTIPOLES>
473.91
6.16
5.7
1.65
4.01
1.94
-0.04
-4.34
-1.36
-3.77
3.01
0.05
-0.23
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
997.361

> <PUBCHEM_SHAPE_VOLUME>
267.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
