49789966
  -OEChem-05052418113D

 33 35  0     1  0  0  0  0  0999 V2000
    4.4666   -0.7698   -2.9568 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    2.9432    0.9204 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5332   -0.4434   -0.5250 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -2.2409    1.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.1859    0.8349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -2.1390   -0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -0.9877    1.4115 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2947   -1.1368    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -0.2791    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -0.6087    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    0.1401   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.8159   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    0.8743    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -0.7880   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859   -0.5274   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    1.5330    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.1433   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    1.5192    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    1.0104   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3718    0.1976   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384    2.2580   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480    1.5904   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.3980    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    0.6672    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   -2.4745   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    1.2718    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.6918   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -1.6121   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    2.0832    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711   -2.6401    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    1.5135   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    3.3426   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2712    2.1547   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49789966

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.2
11 0.05
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 0.18
19 -0.15
2 -0.18
20 0.19
21 -0.15
22 -0.15
24 0.27
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.4
31 0.15
32 0.15
33 0.15
4 -0.68
5 0.03
6 -0.57
7 0.6
8 0.01
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 4 donor
1 5 donor
3 5 6 8 cation
5 5 6 8 10 12 rings
6 11 15 16 20 21 22 rings
6 9 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02F7BC0E00000001

> <PUBCHEM_MMFF94_ENERGY>
43.3146

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 17988647324668969236
10498660 4 18410854326410309297
10670039 82 18115035104040005924
11045977 3 12612756821660261708
11720765 8 17844534297684174518
11796584 16 12463561881559099805
12390115 104 18129671777765992161
12596602 18 14490482992857389357
12633257 1 15140960686098904176
12670546 177 17775282793889002175
12730499 353 18342184374894759122
12916748 109 18412262843981496905
13675066 3 10809342252244838267
13828863 39 14202838725338738742
1420 369 10087922981888460005
14341114 328 16081091493183992808
14528608 73 18410007724295293845
14739800 52 18335967744994274600
14848178 5 9655283814108176553
15183329 4 17845947238233458780
15210252 30 17968108533815829156
15238133 3 17313105267798415156
15342168 16 16805331010660219390
1813 80 12535346787748754506
193927 3 11455890303639945237
19784866 140 16271929273079390587
20369508 70 14045737110843006618
20567600 234 15791739615730865575
20567600 9 18188500051396706548
20626108 58 11455595569993657715
20645477 70 17060348409465626318
221357 26 17917996057273847673
23227448 37 18269270342876467317
23253445 4 12540705841729596926
23366157 5 17903355901769859067
23559900 14 17632858590583756342
245318 6 17314806306333215460
2838139 119 18127680742359618592
3004659 81 16630537193881022582
312425 83 17917992780551262036
3472631 163 18264767830303240084
34797466 226 18131353029248633245
351380 3 12751242497295955660
4098825 35 17417543435944813128
46194498 28 17847067670700025964
474 4 17312829272561462578
4990 188 17775564213078733839
5104073 3 18041839502988317681
5219985 9 17389935657435543530
5281201 14 17775291534258355428
53794403 172 18118690052247500796
59682541 52 17203329979093326356
633830 44 18201712917050596269
67856867 119 18188479169218416331
7808743 9 18266450078555988792
7970288 3 11383849159707283956
8988823 20 13406794445379566991
960060 61 15913610579464431520
9841814 1 12751230394500309898

> <PUBCHEM_SHAPE_MULTIPOLES>
433.38
13.9
2.43
1.62
10.73
1.1
0.64
7.11
4.87
-1.38
-0.45
-2.98
-0.79
1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
932.349

> <PUBCHEM_SHAPE_VOLUME>
241.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$