57123274
  -OEChem-04252403453D

 39 40  0     1  0  0  0  0  0999 V2000
    1.3012    1.3253   -1.6797 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984   -2.8090   -0.3029 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -3.3708   -0.5873 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209    2.2439   -1.3182 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    2.0402    0.6977 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538    0.6744   -0.8589 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115   -0.0214    0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    2.3083    1.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -0.5928    0.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -1.3073    1.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    3.5650   -0.0818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129    1.1514   -0.2768 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4561   -0.7317    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -1.2300    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    1.1342   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    0.4069   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -0.8696    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    0.3417   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -0.3898    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -2.5500   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956   -2.1896   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171   -3.0297   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9679    1.1442   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    1.3110   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    2.3771    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -0.9321    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    1.2004   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846    0.2257   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042    1.9844   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    0.6340    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665    0.2882    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0198    2.0605    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8786    1.0885   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -4.0606   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725   -0.0670    2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700   -1.7815    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078   -1.1990    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    3.6059   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421    4.4535    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 11 25  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 23  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57123274

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.12
10 -0.71
11 -0.8
12 0.34
13 0.23
14 0.05
16 -0.33
17 0.08
18 0.12
19 -0.15
2 -0.18
20 0.19
21 0.18
22 -0.15
24 1.2
25 0.57
26 0.26
3 -0.19
30 0.15
34 0.15
38 0.37
39 0.37
4 -0.34
5 -0.34
6 -0.34
7 -0.36
8 -0.57
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 acceptor
1 11 donor
1 23 hydrophobe
1 7 acceptor
1 8 acceptor
5 9 10 13 16 18 rings
6 14 17 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0367A1CA00000001

> <PUBCHEM_MMFF94_ENERGY>
51.7003

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17619066578644800727
10498660 4 18342460365129108889
10670039 82 18339368560465925596
12107183 9 18191011314801893010
12173636 292 18341326811891628070
12236239 1 18189330341774460170
12390115 104 18271258183022669675
12422481 6 17970334928860164384
12596602 18 17458344152230600801
12788726 201 18264764544490209275
13583140 156 17274809282003109082
13965767 371 18115591417989327540
14294032 229 18271814506321425785
14508225 48 17481131728385682351
14739800 52 18126267865686152920
14767858 380 18270381859955688029
17818456 19 18339073796812798416
20101258 96 17760933240072763251
20510252 161 18271813474849065659
20511986 3 18115007693500674016
20715895 44 18118674427736070405
20739085 24 17603585210470255046
21033648 29 18200303459097452672
21065198 48 18187076295555683874
22149856 69 18199206023009713979
235170 7 15267050415924381497
23557571 272 18200318847981202023
23559900 14 18059867134440107974
25147074 1 18113891689752070466
2838139 119 17387671844513188213
350125 39 18337955726742196803
474 4 18264487287397482731
5104073 3 18114172068931957066
5486654 2 18342453730459600029
6328613 192 18261401035995105404
7064713 232 18338508651820229040
7808743 9 18411983567759256953
9981440 41 18338793412911210379

> <PUBCHEM_SHAPE_MULTIPOLES>
483.03
11.47
3.77
1.2
3.21
0.66
-0.11
-6.94
-0.35
-3.2
0.3
0.66
-0.45
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.578

> <PUBCHEM_SHAPE_VOLUME>
277.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$