823599
  -OEChem-04242409533D

 31 32  0     0  0  0  0  0  0999 V2000
   -0.2955   -1.7096    1.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -1.7817   -0.7486 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    0.0660    1.1621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895   -1.6669   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920   -0.4408   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -1.8373   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -1.7218    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -0.4678   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -0.4341    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210    0.6986   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    0.1536   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    0.7122    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    1.8449   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934    1.8517    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    1.4214   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    1.2993    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    2.0122    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -2.5635   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -1.7623   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -2.4001   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -2.4010    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -1.7637   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -1.3148    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    0.7064   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -0.3157   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817    0.7177    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381    2.7325   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777    2.7443    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572    1.9483   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    1.7159    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    2.9996    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
823599

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.16
17 -0.15
2 -0.73
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
4 0.2
5 -0.14
6 0.44
7 0.57
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 acceptor
6 3 8 11 15 16 17 rings
6 5 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000C912F00000002

> <PUBCHEM_MMFF94_ENERGY>
36.8709

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18412820309056310221
10968037 57 11242239728323193409
11137873 295 10015576221162050159
11615756 256 18411705348431079449
11715629 250 18341608247896913878
12173636 292 18060132137895192655
122479 349 18408326600575007571
12363563 72 8862944991350320844
12596602 18 15719969027965429397
12633257 1 15574721312922143625
14251731 5 9079118885945335636
14341114 328 16805613602254502404
14848160 33 8790594905808007969
15295992 7 18260839154650076290
15342168 16 18342462500387452277
15422964 175 11386627634195763442
17834072 14 8358257021266594395
1798214 55 18412824698518102916
18186145 218 17917712400532482066
19862831 5 16487263178991380834
21864079 5 18410569604353666964
22182937 141 18341056314803450395
22646028 28 8862944974170464716
22749437 52 18410845543091334677
23503958 25 18408893940032491097
23559900 14 17024603183420472291
25 1 18272655644942342498
27216 239 18334859428936333033
312425 83 14549023177794540528
474 4 18334294258078709223
49207404 50 18114474391690335043
4921388 177 14979949307292088293
6442390 28 18262532475634878107
7808743 9 18191874641872453796
8988823 20 14346088576341263439
90316 7 15864355692966783661
9882013 296 17385447643531325837

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
8.85
2.44
1.27
0.64
0.1
0.13
-5.74
0.38
-0.2
-0.07
-0.23
-0.18
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.563

> <PUBCHEM_SHAPE_VOLUME>
185.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$