133440
  -OEChem-08092309373D

 32 33  0     0  0  0  0  0  0999 V2000
   -2.3747    0.0053   -1.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370    2.3081   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -2.2992   -0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820    0.0126    0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -2.3126   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178    2.2892   -0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -0.0145   -0.3190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    0.0025   -0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    0.0399   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.0220   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855    0.7626    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   -0.7670    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    0.0117   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762    1.1580    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -1.1538    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    0.0088   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -1.1383    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804    1.1169    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -0.6707    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5448    0.6624    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.9478    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -0.8023    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -0.9349   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.8389   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866    1.1322    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867    1.1840    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3193   -1.1389    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188   -1.1918    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -0.8917   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658    0.8932   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399   -1.3175    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701    1.3178    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133440

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.19
10 0.3
11 0.06
12 0.06
13 0.06
14 0.57
15 0.57
16 0.66
17 0.62
18 0.62
19 -0.14
2 -0.57
20 -0.14
3 -0.57
31 0.15
32 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.42
8 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 7 17 18 19 20 rings
5 8 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0002094000000001

> <PUBCHEM_MMFF94_ENERGY>
23.9817

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18343301479494140724
11287383 113 18411420630716838408
12107183 9 17834395618468614504
12596602 18 18411419513946214104
12616971 3 18131345328282522940
13167823 11 18408602560808571762
13533116 47 18336830801666628914
13668630 136 14273458067492907856
13862211 1 15864070987747404403
14341114 176 18412831269728265048
15348495 7 18409168839377062888
15788980 27 18259985967875383487
17349148 13 16081093662089593415
17834072 33 18409167735844741624
17844677 252 18410580573710800744
1813 80 16805328768681763470
18222031 100 15140679193900003054
19489759 90 18335138687477953289
20369508 70 13984661482177458182
21150785 3 11169921597126261034
220451 1 18408611365702330366
22061861 79 12829204477327954570
22289505 5 10879996865715428034
23402539 116 17022616468697639541
23536379 177 18410293592532918673
23559900 14 17774176616793912110
239999 70 18272941505608423990
4214541 1 18409729543236797797
465052 167 14418139504468446840
5104073 3 18410857659156705762
542803 24 17918275363539571348
5924683 9 18270677684007327207
9841814 1 15285357358200523660

> <PUBCHEM_SHAPE_MULTIPOLES>
366.41
15.9
1.84
0.99
1.57
0.01
0.01
0.07
-4.72
-0.04
0
0.05
0
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.098

> <PUBCHEM_SHAPE_VOLUME>
206.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
