70694695
  -OEChem-04262422003D

 39 41  0     0  0  0  0  0  0999 V2000
    5.3636    0.3335    2.3398 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070   -3.9510   -0.3756 F  -1  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -1.4932    0.3465 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -1.4693   -0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881    0.8822    0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595   -0.0740   -0.8299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    3.3542   -0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    2.2508   -0.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    0.9823   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    2.1780   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    1.0903   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.2416   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -0.2806   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369    0.8967   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    2.1100    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -0.4322   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -2.4893    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    3.3266   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    0.0691    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -1.2891   -1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -0.2868    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   -1.6447   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -3.3718    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126   -1.1437    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3664    0.6934    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -1.1709   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063    3.0220    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -0.6648   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -3.0823    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707   -2.0565    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    4.2772   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    0.7265    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -1.6863   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -2.3114   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842   -4.1665    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1731   -2.7915    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4584    0.6466    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0704    1.5355    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884   -0.2431    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  2  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  ISO  1   2  18
M  END
> <PUBCHEM_COMPOUND_CID>
70694695

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.31
11 0.41
12 -0.15
13 0.08
14 0.08
15 -0.15
16 0.1
17 0.28
18 0.47
19 -0.15
2 -0.34
20 -0.15
21 0.18
22 -0.15
23 0.34
24 0.19
25 0.28
26 0.15
27 0.15
28 0.4
3 -0.19
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.36
5 -0.36
6 -0.6
7 -0.62
8 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 donor
3 6 8 11 cation
3 7 8 18 cation
6 16 19 20 21 22 24 rings
6 7 8 9 10 11 18 rings
6 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0436B72700000001

> <PUBCHEM_MMFF94_ENERGY>
96.1861

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.772

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18052801578357092746
1100329 8 18409174316146271201
11045977 3 18130779006848729112
11370993 144 17345759568788675192
12107183 9 18269012993738835331
12236239 1 17313674728995869836
12553582 1 18335136458247371813
12633257 1 18337966644496205381
12788726 201 18042687200066681656
12990986 174 18408888459701733295
13140716 1 18341056310793663761
13540713 5 18194136320358794157
13911987 19 14419575419779291374
14341114 176 18272087150597722376
14844126 61 18409729564928484003
14866123 147 18336273409860182043
15042514 8 18410299116583521575
15163728 17 10303548215975366161
15348495 7 18201434787890436618
15537594 2 17895196567017339066
17138139 8 17531242915740401890
17349148 13 17095807612358985328
17492 89 18194123156073126047
1813 80 17822296751731693732
19141452 34 18131350791417509461
200 152 15719679745386923908
20567600 70 18117553144518033954
20600515 1 18271259230763003749
21033648 29 17345456116348468280
22122407 14 15769773550386738827
23366157 5 17970072359739550189
23557571 272 18270963423801900140
23559900 14 18411696595425159628
23622692 118 18267582584476096751
312425 54 18201719518220502490
335352 9 18409733937748192165
3421961 26 18122911099139982367
3882209 13 17263535091166716326
4073 2 18341613681742914146
4409770 3 18042960983384875165
5104073 3 18343024440438062129
5486654 36 18261120716032365971
56633871 153 18340499889253933579

> <PUBCHEM_SHAPE_MULTIPOLES>
475.13
13.38
3.77
1.26
8.65
0.9
-0.58
9.18
-4.68
-5.22
0.14
1.5
0.15
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1023.69

> <PUBCHEM_SHAPE_VOLUME>
262.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$