68606034
  -OEChem-04172422253D

 58 61  0     1  0  0  0  0  0999 V2000
   -2.9419   -0.2359   -1.9621 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -1.8122    1.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988    1.5507    1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020   -1.2552    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -0.4718    1.5266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793   -0.1521    0.9709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    0.3686    2.4557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -0.1410    0.6516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5223   -0.4606   -0.8186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8889   -1.8280   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -0.7968    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860    1.0619   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -0.1621    2.7822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5184    0.9149    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    0.4152    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.9652   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -2.9418   -1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869    2.1847   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    0.1714    4.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4886    1.8489    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -3.2167   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -4.1933   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091    3.1376   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7710    2.9621   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -4.3307   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -0.2308    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    0.5401    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    1.0416   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.2483   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    2.2996   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.7131   -2.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    2.7644   -1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230    1.9712   -2.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    0.9448    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    0.2826   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -1.3943    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -1.2518    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -0.4080    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -1.1033   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -2.8877   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298    2.3167   -2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    1.2550    4.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -0.2486    4.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -0.2287    4.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772    1.2571    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0106    1.7348    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -3.3232   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -5.0626   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320    3.9993   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5064    3.6901    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -5.3053   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -0.1320    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    1.3823    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452   -0.7345   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    2.9253    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259    0.0953   -2.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    3.7437   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911    2.3330   -3.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 36  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 39  1  0  0  0  0
 17 22  2  0  0  0  0
 17 40  1  0  0  0  0
 18 23  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  2  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68606034

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.33
10 -0.14
11 0.57
12 0.1
13 0.36
14 0.12
15 0.57
16 -0.15
17 -0.15
18 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.57
27 0.2
28 -0.14
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
36 0.37
38 0.37
39 0.15
4 -0.57
40 0.15
41 0.15
45 0.37
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.55
7 -0.73
8 0.36
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
6 10 16 17 21 22 25 rings
6 12 14 18 20 23 24 rings
6 28 29 30 31 32 33 rings
7 1 6 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0416D85200000001

> <PUBCHEM_MMFF94_ENERGY>
110.5808

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.756

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18271232893880521999
11578080 2 18269006302016081931
11991303 11 18340771537219188823
14202776 33 18190183571218367447
14279260 333 17386276590480706018
144659 39 18040715857353749021
15001296 14 17979631565391452168
15163728 17 18339919316896345717
15274700 21 18058735835786150759
15840311 113 16371288797523597405
19309040 13 17749400295141290932
19315092 285 11527942361939645732
21223535 225 18042123314670388964
22393880 68 17059186242870662629
27425 322 17822007571583322643
392239 28 16226036787117279280
404807 14 12676697752195744748
4058900 60 18270413676256199995
437795 139 12463570647470994678
4394409 98 18343299237352264516
550186 7 18114757026292469403
6034566 193 18411702114415352773
6523845 18 17989485251898936849

> <PUBCHEM_SHAPE_MULTIPOLES>
650.42
13.55
4.3
3.28
5.92
4.03
-2.52
-15.24
6.62
-2.47
3.64
2.47
-0.54
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1385.88

> <PUBCHEM_SHAPE_VOLUME>
359.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$