16661702
  -OEChem-04182417333D

 46 48  0     1  0  0  0  0  0999 V2000
   -3.7379   -1.8140    2.1870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    4.4070   -1.1445 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    2.8112   -1.8375 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    2.5474   -1.8691 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302   -3.2066    0.1535 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.5093   -1.0295   -0.5311 N   0  0  3  0  0  0  0  0  0  0  0  0
   -6.2378   -0.3941   -0.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -2.3182   -0.4686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9916   -2.5855   -1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530   -2.3714    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -2.7401   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    0.1653   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484   -3.1151    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -0.9067   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.1090    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -1.3602    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -0.3298   -1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452    2.4797    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    0.5967    1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495   -1.2368    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -0.2065   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    3.3383    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    3.0513   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596   -0.6600   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042    1.4553    2.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    2.8261    2.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0839   -0.5131   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252   -3.1309   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -3.5290   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -1.8158   -2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -2.8092    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -1.4131    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433   -1.7763   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -3.4613   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -0.0728   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    0.6161   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -3.7619    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443   -2.0943    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   -3.4626    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -1.8083    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    0.0193   -2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -0.4541    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    0.2440   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943    4.4090    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    1.0558    3.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    3.4939    3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 27  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16661702

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.27
11 0.27
12 0.51
13 0.27
14 0.1
15 -0.14
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.34
20 0.18
21 -0.15
22 -0.15
23 1.16
24 0.07
25 -0.15
26 -0.15
27 0.48
3 -0.34
4 -0.34
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.81
6 -0.84
7 -0.56
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 cation
1 6 cation
1 7 acceptor
5 5 8 9 10 11 rings
6 14 16 17 20 21 24 rings
6 15 18 19 22 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00FE3CC600000002

> <PUBCHEM_MMFF94_ENERGY>
86.4884

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17474985449589939017
11244481 83 18040996305728053858
11578080 2 13917172307128684126
11991303 11 9870592435959029018
12156800 1 17540223490086296785
12160290 23 17476655182392837670
12597179 24 8790021046674409206
12633257 1 16880725696072597577
12788726 201 17757826736817669675
13134695 92 18202276992116747707
13294875 104 17916021459155098280
133893 2 18196916963041647111
13681431 1 18341622498735714406
13965767 371 17977355525067620401
14713325 29 16320078364591763084
14856354 85 16375480397599598960
14955137 171 18059308659436641278
15420108 30 17415532532510117766
17980427 23 14907026367411832651
17980427 26 16985150721719484968
1813 80 17988368048483938214
20600515 1 18340215072265438102
20642791 239 18044689527010849566
21756936 100 16161300020512489236
23419403 2 17984391106415023768
23559900 14 18260827125148228151
283562 15 18052825736936936466
3380486 145 17483916490516606390
3729539 64 17902267643039983660
469060 322 17975708181697068802
5845 1 11826394893051924046
6442390 28 17332826335560340755
6786 2 17401235724315855018
6823239 73 17676492778472894379
81228 2 17764324842048013974
9925002 15 17833860199593599340

> <PUBCHEM_SHAPE_MULTIPOLES>
520.75
7.32
5.04
2.34
10.58
3.69
-0.86
-7.44
-0.51
-6.31
0.24
-0.4
1.44
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1112.445

> <PUBCHEM_SHAPE_VOLUME>
291.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$