44202534
  -OEChem-04262413013D

 84 87  0     1  0  0  0  0  0999 V2000
  -10.7238   -1.6594    0.8043 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5163   -3.8171    1.0418 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6254   -2.4719    2.5088 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    1.4762   -2.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    3.2467    1.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    1.9570    3.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1641   -2.2320   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    3.5133    0.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427   -0.6319   -1.0371 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8425   -0.0745   -0.0286 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    2.2578   -1.3858 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1415    1.1076   -1.3732 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5985    3.5989   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.2074   -1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    3.4902    1.5711 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7969    2.4882   -2.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    3.3828    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    3.3852   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716    1.1126   -1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    2.0044   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    2.1573    2.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    4.6570    2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -1.5380   -1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -1.2826    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011    1.5835   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -0.1375   -1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -1.5593   -1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211    0.3227   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -0.5337   -1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -0.4995   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -2.6385   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761   -0.5191   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045   -2.6581    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808   -1.5984   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5257   -1.2865   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098   -1.6190    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8310   -1.3109    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6013   -2.6155    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654   -2.1906   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2357   -1.0673    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8772   -2.6362    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3468   -2.2106    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5170   -1.0871    2.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5727   -1.6588    1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    1.9896   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    0.9715   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    4.3506   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    3.9969   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -0.0682   -2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -0.9924   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    3.6235    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262    2.6654   -3.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    1.6381   -3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    3.3604   -2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    3.8591   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    4.0315   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    2.1068    2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    1.3249    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    4.5581    3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493    5.6012    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749    4.7483    3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624   -1.2062   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -2.5518   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.6652    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652   -1.4713    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -2.2379   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550    2.2530    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843   -0.8054   -2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -1.5158   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    1.0947    3.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    0.3474   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -3.4702   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2872    0.6082    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    0.3152   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039   -3.5070    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4444   -0.4641    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5927   -1.1618    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8432   -2.7605   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9726   -3.4627    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9068   -2.6252   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4240   -0.6176    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1688   -2.6557   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931   -0.6575    3.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5704   -1.6743    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 41  1  0  0  0  0
  3 41  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  1  0  0  0  0
  6 70  1  0  0  0  0
  7 35  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 28  1  0  0  0  0
 10 35  1  0  0  0  0
 10 73  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 45  1  0  0  0  0
 12 14  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 25  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 27  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 28  2  0  0  0  0
 25 67  1  0  0  0  0
 26 29  2  0  0  0  0
 26 68  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 69  1  0  0  0  0
 30 32  1  0  0  0  0
 30 71  1  0  0  0  0
 31 33  2  0  0  0  0
 31 72  1  0  0  0  0
 32 34  2  0  0  0  0
 32 74  1  0  0  0  0
 33 34  1  0  0  0  0
 33 75  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 39  2  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 41  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 42  1  0  0  0  0
 39 80  1  0  0  0  0
 40 43  2  0  0  0  0
 40 81  1  0  0  0  0
 42 44  2  0  0  0  0
 42 82  1  0  0  0  0
 43 44  1  0  0  0  0
 43 83  1  0  0  0  0
 44 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44202534

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.34
10 -0.55
12 0.28
13 0.3
14 0.27
15 0.3
17 0.57
18 0.2
19 0.08
2 -0.34
20 -0.14
21 0.28
23 0.41
24 0.27
25 -0.15
26 -0.15
27 -0.14
28 0.12
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.15
35 0.57
37 0.06
39 -0.15
4 -0.36
40 -0.15
41 1.02
42 -0.15
43 -0.15
44 -0.15
5 -0.57
6 -0.68
67 0.15
68 0.15
69 0.15
7 -0.57
70 0.4
71 0.15
72 0.15
73 0.37
74 0.15
75 0.15
8 -0.66
80 0.15
81 0.15
82 0.15
83 0.15
84 0.15
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 9 cation
6 19 20 25 26 28 29 rings
6 27 30 31 32 33 34 rings
6 36 39 40 42 43 44 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02A27A2600000001

> <PUBCHEM_MMFF94_ENERGY>
140.4009

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 11530758172284776199
10369192 42 17130971098517827132
11456790 92 18131639993594215043
13150687 139 12179848286088728260
14068700 675 18335707130547061309
14359421 15 16805320012045742099
15320295 40 16226042250964189102
15347590 135 18342736287215045182
18608769 82 17774425098522651596
19611394 137 18272644650332518994
21130935 74 18120087283393973830
21360443 89 17967529061360245518
21927370 108 18410855422196461500
21987483 16 18113896092294008904
23569917 315 18189898609784409894
23576562 1 9006182756748191086
2747138 104 18201719510379342254
3388396 114 13118271552270224079
3418910 222 18272935982618376732
3552219 110 17989489611328009968
4112364 45 14907900513911058305
4173938 188 18113334203050024954
469060 322 18044101146946621044
57527295 17 15864336992516231125
6201320 82 9871209245552564447
9962374 69 18200310048369082399

> <PUBCHEM_SHAPE_MULTIPOLES>
845.26
33.24
5.28
2.55
4.84
4.31
-0.73
-54.77
-21.52
6.53
-2.7
-0.69
1.51
2.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1791.872

> <PUBCHEM_SHAPE_VOLUME>
473

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$