70172084
  -OEChem-05032420533D

 51 52  0     1  0  0  0  0  0999 V2000
    1.6005   -1.2522   -0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -0.7531   -0.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -0.3319    0.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   -1.1593    2.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    0.4043    2.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    1.5874    2.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    2.7629    0.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    1.4794   -1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -2.5311   -1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -2.7706   -1.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110    1.4665   -2.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    1.0973   -0.5235 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -1.6349    0.5711 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9994   -0.6804    1.5641 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4980   -0.5883    1.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7598   -0.2699   -0.2050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4745    1.1990    0.8964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0973   -0.2626    0.6448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9929    1.3738    0.8953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6171    0.7466   -0.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9918   -1.2363   -1.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1482   -0.7059   -0.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1942   -1.6444    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719   -1.3648   -1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    1.8453   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    3.2234   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756   -2.6624    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    0.3215    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -1.5418    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -0.3760   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    1.8583    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    0.9136    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086   -0.8767    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094    0.8090   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.9058   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -1.2897    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -1.9890    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -2.3185   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    1.5008   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803   -1.0825   -2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7226   -1.1096   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -2.0592    2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    0.4316    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577    1.0142    2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736    2.8457    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    1.3115   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -2.9831   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365   -3.1689   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    3.1549   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    3.8487   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443    3.6871   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  6 17  1  0  0  0  0
  6 44  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 20  1  0  0  0  0
  8 46  1  0  0  0  0
  9 21  1  0  0  0  0
  9 47  1  0  0  0  0
 10 24  1  0  0  0  0
 10 48  1  0  0  0  0
 11 25  2  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70172084

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.56
10 -0.68
11 -0.57
12 -0.73
13 0.28
14 0.28
15 0.28
16 0.3
17 0.28
18 0.56
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
24 0.28
25 0.57
26 0.06
3 -0.56
39 0.37
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.4
46 0.4
47 0.4
48 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
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 13 14 15 16 21 rings
6 2 17 18 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
042EBDB400000001

> <PUBCHEM_MMFF94_ENERGY>
63.6425

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17988353780860478921
10928967 22 16630525163371957559
11089746 13 17676199174297575502
12166972 35 18261938696690276312
12616971 3 18260828172555369377
12623949 98 15049464959417066535
12788726 201 17973724980290529138
13224815 77 18187931629691697899
13583140 156 16805607000910575707
14251757 5 18129100211559952007
14251764 38 17604417475826389317
14790565 3 17199959847938988361
14848178 96 17749959993551683772
15848702 68 17821723953776601084
1813 80 12679197011034312850
20693207 138 16702301299523339887
20775530 9 11598076863002202460
21033648 29 14851599977581255335
21095088 737 18115311210344116373
212916 134 13046207382557957803
21503847 285 18115040601771840576
21864079 5 18187090503069972553
235170 7 16630530647686335253
23557571 272 17703777125029700171
23559900 14 17916580917079016582
268830 7 17749106656384791173
2838139 119 18335995267566836588
3117164 225 8213603085209329415
3737641 26 9654485556167053692
474 4 18261117361261682202
495365 180 15791999069803958810
574716 61 18408604764532743165
5895379 119 18270123405387076424
633830 44 18187376384688306475

> <PUBCHEM_SHAPE_MULTIPOLES>
465.52
11.98
2.87
2.25
4.36
1.46
-0.57
3.76
4.72
-1.1
1.03
-0.46
-0.13
-3.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
949.649

> <PUBCHEM_SHAPE_VOLUME>
263.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$