68963444
  -OEChem-04192423383D

 66 68  0     1  0  0  0  0  0999 V2000
   -3.5314    0.6897    1.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -0.4139   -2.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -0.6581   -0.7834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -4.2739    1.2082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775    1.3128   -0.7538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198   -0.8325    0.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   -0.2445   -0.0608 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    0.0661    2.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -1.7020   -0.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1898   -3.0673   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -4.2375   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -1.3749   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -1.3107   -1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845   -1.1298    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325    0.4686   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -5.0285    1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8427   -4.8594    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822    2.5591   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -1.0079   -2.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668    3.7408   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -0.7792   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725    3.5655    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -0.4586   -1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    4.0176    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    2.9511   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    0.0569    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    3.8556    1.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    2.7889   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    3.2412    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609    0.2086    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6320    0.2019   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205    0.5053    1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918    0.4986   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5859    0.6503    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712   -1.7105    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -3.0914   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642   -3.1967   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -5.1789   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -4.1138   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135   -0.7083   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -1.4871   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -1.1640    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -5.0351    2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -6.0664    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941   -4.5572    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -5.8823    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -4.8883    2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800   -4.2581    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2677    2.7250   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    2.4541    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435    1.0490   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -0.9567   -3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068    3.8875   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079    4.6616   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247    4.4955    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120    2.5970   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -0.3267    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    4.2067    2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653    2.3122   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    3.1138    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    0.1077   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    0.6263    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888    0.6133   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445    0.8816    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    0.1811    3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -0.1528    2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 23  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 40  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 51  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  2  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  7 57  1  0  0  0  0
  8 30  1  0  0  0  0
  8 65  1  0  0  0  0
  8 66  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 19  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  2  0  0  0  0
 25 56  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 29  2  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 33 34  2  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68963444

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.57
11 0.27
12 -0.14
13 -0.15
14 0.16
15 0.69
16 0.27
17 0.27
18 0.3
19 -0.15
2 -0.57
20 0.14
21 0.4
22 -0.14
23 0.54
24 -0.15
25 -0.15
26 0.12
27 -0.15
28 -0.15
29 -0.15
3 -0.73
30 0.1
31 -0.15
32 -0.15
33 -0.15
34 -0.15
4 -0.81
40 0.37
41 0.15
42 0.15
5 -0.73
51 0.37
52 0.15
55 0.15
56 0.15
57 0.37
58 0.15
59 0.15
6 -0.62
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.4
66 0.4
7 -0.55
8 -0.9
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 5 donor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
6 22 24 25 27 28 29 rings
6 26 30 31 32 33 34 rings
6 6 12 13 14 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
041C4C7400000001

> <PUBCHEM_MMFF94_ENERGY>
95.2974

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.951

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18408878538226851362
10290309 65 18192147088742999031
11135609 187 18051409566498775549
11297750 10 17684361034380278543
12128747 34 18129106624262441230
12293681 4 18338521935969387723
12788726 201 18410846668399231026
12988421 55 18116142286700496437
13402501 40 17917703583223716440
15463212 79 18337108943764308059
15876981 60 18335984288944229972
15968369 153 17774428516826950856
20101258 96 18196373847574252367
21033648 29 18265065647582870493
21133410 221 17843937433952495464
21639891 77 18189897711623827439
21792961 116 17275110497635696220
22956985 138 17183345556611163115
23522609 53 17386306358550947188
3418910 222 17974297813717773708
354706 132 17843136809842879240
376196 1 17698729107779032229
508706 21 18201994417929550880
550186 7 18272090500245023622
7288768 16 18269834203299931604
9981440 41 18117847603671094841

> <PUBCHEM_SHAPE_MULTIPOLES>
658.08
14.68
6.69
1.92
32.8
3.65
-0.19
-4.88
-1.66
-14.81
-3.81
1.17
0.69
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1387.953

> <PUBCHEM_SHAPE_VOLUME>
366.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$