10298511
  -OEChem-09042105203D

 66 68  0     0  0  0  0  0  0999 V2000
    0.5276   -1.5906    0.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    1.5848    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071   -0.9921    0.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    2.2242   -0.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    1.8363   -1.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -2.4692   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.5583   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -0.7521    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    1.3519   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -1.2738    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.1728   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    1.0865   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -1.1150    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    0.8251    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -0.4853    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457    2.7647   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -2.6778    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248    0.5848   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -0.3026   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812   -1.9987    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -1.5919   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    0.1246   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.7660    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -3.6781    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    4.9556    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221    0.7446    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194   -4.7110   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5580    0.3147    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    5.9094    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    5.4347   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260   -5.6741   -1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -4.9865    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2493    0.9845    1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2493   -0.9249    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.0104   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    2.8785   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -2.7571    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -2.9063    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -3.0043    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    0.8820   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -0.6942   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    3.4944    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -3.5369   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749    1.6560    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    2.5027    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816   -0.3038    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    2.3615   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -2.0047    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643    6.0987    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    6.8618    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    5.5097    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703    6.4902   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    5.3472   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867    4.9058   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763   -5.4353   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -6.6955   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -5.6406   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -4.2984    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -4.9632   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -5.9891    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3321    0.2955    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2542    1.3074    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993    1.8680    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3313   -0.7508    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0745   -1.7569    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698   -1.2410   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 45  1  0  0  0  0
  3 15  1  0  0  0  0
  3 46  1  0  0  0  0
  4 12  2  0  0  0  0
  5 18  1  0  0  0  0
  5 47  1  0  0  0  0
  6 21  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 16 23  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 24  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 24 43  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10298511

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.17
10 -0.14
11 0.09
12 0.4
13 0.08
14 0.08
15 0.08
16 0.28
17 0.28
18 0.08
19 -0.14
2 -0.53
20 -0.15
21 0.08
22 0.28
23 -0.29
24 -0.29
25 -0.28
26 -0.29
27 -0.28
28 -0.28
29 0.14
3 -0.53
30 0.14
31 0.14
32 0.14
33 0.14
34 0.14
39 0.15
4 -0.57
42 0.15
43 0.15
44 0.15
45 0.45
46 0.45
47 0.45
48 0.45
5 -0.53
6 -0.53
7 0.09
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
3 25 29 30 hydrophobe
3 27 31 32 hydrophobe
3 28 33 34 hydrophobe
6 1 7 8 11 12 13 rings
6 11 13 18 19 20 21 rings
6 7 8 9 10 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
273

> <PUBCHEM_CONFORMER_ID>
009D248F00000001

> <PUBCHEM_MMFF94_ENERGY>
96.4379

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.958

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18049440344803328978
12107183 9 17909556060855022417
13140716 1 18192712473653272333
13785724 45 18053393102110963399
140371 6 18048865309401818988
14790565 3 18050290563638431871
14849402 71 18336269058335786633
14866123 147 16826987769217461046
15081414 286 18338232665859097927
15664445 248 18341342132303619806
15927050 60 17689152735912681588
18681886 176 18338784733003818578
1979834 28 18340757166279631146
21033648 29 17914875742901973754
21133410 32 16377539538313752850
21267235 1 18260829250824600450
22033318 11 17769966509952545817
22122407 14 18270136694543574169
22311459 1 18410572899015439773
23559900 14 18337659923295819744
24771750 20 18042699479515279412
3178227 256 18333734658453493216
350125 39 18334856172745052356
4144715 1 18115880611982150673
5104073 3 18117554244240554753
86090 222 17386303003965555443
9777508 108 17402044995128813480

> <PUBCHEM_SHAPE_MULTIPOLES>
664.49
12.63
8.11
1.15
27.9
2.94
-0.11
-2.12
-4.03
-12.47
0.35
0.49
0.31
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1428.244

> <PUBCHEM_SHAPE_VOLUME>
368.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$