441688
  -OEChem-06042102413D

 74 78  0     1  0  0  0  0  0999 V2000
   -2.3365   -1.1345   -0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -0.2308   -0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -0.4020    1.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    0.9728    1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -4.8023    1.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -4.4582   -1.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4112   -2.7005    1.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2374   -2.5718   -1.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -3.0899    2.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -0.0788    2.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -0.5235   -3.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -0.1942   -3.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    2.7530   -0.1532 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.2397    5.0526   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683    0.4818    1.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1695    1.6615   -0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -3.8499    0.5222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1517   -3.3883   -0.7659 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9754   -1.5450    0.5638 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2737   -2.0163   -0.7100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2239   -2.6755    1.4695 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0322   -0.7247    1.4441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4196   -2.1863   -1.3673 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5596   -0.8513   -1.3994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5704   -1.5011    0.7411 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3085    0.3499    0.6328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1480   -1.6347   -2.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -1.3182   -2.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    1.9510    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.7048    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    1.7806    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    0.7709    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    1.6638    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    2.8019   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553    3.0160    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    3.9465   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    4.0193   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537    1.6610    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853    1.0677    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082    2.2519   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2679    1.0653    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9908    2.2493   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8207    1.6561   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -4.3735    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967   -3.1358   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783   -0.9720    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -2.8120   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -2.3638    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047   -1.3794    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -2.4607   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -0.0950   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -1.7688    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485    1.0892    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -2.3724   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542   -1.2877   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967   -1.7842   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -2.0262   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735   -5.5265    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -4.2375   -2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298   -2.3953    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -1.8701   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -3.3703    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663   -0.7707    3.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -0.0354    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    0.1092   -2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -0.5149   -3.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    3.1606    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907    4.7030   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103    0.6489    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    2.7158   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    4.9096   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4080    2.7121   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9928    0.5716    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3688    2.1129   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 58  1  0  0  0  0
  6 18  1  0  0  0  0
  6 59  1  0  0  0  0
  7 19  1  0  0  0  0
  7 60  1  0  0  0  0
  8 20  1  0  0  0  0
  8 61  1  0  0  0  0
  9 21  1  0  0  0  0
  9 62  1  0  0  0  0
 10 22  1  0  0  0  0
 10 63  1  0  0  0  0
 11 27  1  0  0  0  0
 11 65  1  0  0  0  0
 12 28  1  0  0  0  0
 12 66  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  2  0  0  0  0
 14 37  1  0  0  0  0
 14 71  1  0  0  0  0
 15 41  1  0  0  0  0
 15 73  1  0  0  0  0
 16 43  1  0  0  0  0
 16 74  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  0  0  0  0
 23 50  1  0  0  0  0
 24 28  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 29 35  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  2  0  0  0  0
 31 34  1  0  0  0  0
 32 64  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 67  1  0  0  0  0
 36 37  2  0  0  0  0
 36 68  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 69  1  0  0  0  0
 40 42  2  0  0  0  0
 40 70  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 42 72  1  0  0  0  0
M  CHG  1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
441688

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
60
1 -0.56
10 -0.68
11 -0.68
12 -0.68
13 -0.86
14 -0.53
15 -0.53
16 -0.53
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
24 0.28
25 0.56
26 0.56
27 0.28
28 0.28
29 0.08
3 -0.36
30 0.08
31 0.01
32 -0.15
33 0.88
34 0.92
35 -0.15
36 -0.14
37 0.08
38 0.03
39 -0.15
4 -0.36
40 -0.15
41 0.08
42 -0.15
43 0.08
5 -0.68
58 0.4
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.4
64 0.15
65 0.4
66 0.4
67 0.15
68 0.15
69 0.15
7 -0.68
70 0.15
71 0.45
72 0.15
73 0.45
74 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
28
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 14 donor
1 15 donor
1 16 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 17 18 21 23 25 rings
6 13 30 31 32 33 34 rings
6 2 19 20 22 24 26 rings
6 29 31 34 35 36 37 rings
6 38 39 40 41 42 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
58

> <PUBCHEM_CONFORMER_ID>
0006BD5800000001

> <PUBCHEM_MMFF94_ENERGY>
137.7647

> <PUBCHEM_FEATURE_SELFOVERLAP>
142.286

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 18190448364943469242
11135926 11 18116708720089704964
11297010 23 17973139770592465829
11513181 2 18195533824890224822
11991303 11 17821734927471076099
12422481 6 17984450635469102147
12633046 712 17822295716417423082
13782708 43 18114475538942729089
14068700 686 17617101746785921080
14725015 67 17620765985444384134
14856354 85 16878230758139303425
15274700 34 17987237906014733439
15276724 80 18121223336428658091
15351334 14 17458904971616746149
15361156 5 18343863333977869444
15392192 29 18343029857072284270
16628084 112 17831012425628028090
17809404 112 17989490723302695918
19301679 30 17977954814945373579
19311894 1 18340475743116171589
19319366 153 17532094903918057666
20764821 26 18340777013169972990
21781051 124 17968395476274630585
22440779 20 16374144400301998786
23559900 14 18342744035267261336
23572383 38 17988917856417448382
3383291 50 18341895139181111859
340366 18 18410576188507078028
44062 13 18411139147134771754
460360 51 18271249446631629476
463206 1 18337107874359766506
5081480 168 17168143455568907180
563151 74 16772927308474484640
5912855 24 18123190370956992177

> <PUBCHEM_SHAPE_MULTIPOLES>
791.01
14.6
5.92
2.39
5.97
1.07
1.11
3.29
-0.58
-1.15
0.81
0.65
1.65
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1718.642

> <PUBCHEM_SHAPE_VOLUME>
422.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
