57233832
  -OEChem-04262413553D

 41 42  0     0  0  0  0  0  0999 V2000
   -1.4290   -1.5898   -1.1175 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    3.2692   -0.3875 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    3.2481   -1.1458 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376   -3.6308    0.3832 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852   -3.1829   -1.4059 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    0.6678    1.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -1.4668   -0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -0.4512   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.6459    0.7647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820    1.4869    0.8292 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -1.8647   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -0.8798    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613   -2.4879    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    1.4067    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    0.8177    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    0.7644    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    1.3330    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -0.4406   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567   -0.5229    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -0.2256    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -3.4397   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    2.6175   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    2.5437   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079    3.1859   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1863    1.0357    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470   -2.8399   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -2.6536   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -1.3477   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -1.4038    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -0.0899    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2431   -1.7001    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230   -3.0320    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -0.1756    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005   -2.9172   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714   -3.8752    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -4.2578   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    4.1298   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0878    0.9553    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022    2.0677    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863    0.3829    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406   -3.0450    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 20  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 21  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57233832

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.12
10 -0.71
12 0.06
14 0.05
15 0.23
16 -0.15
17 0.08
18 0.12
19 -0.09
2 -0.18
20 0.66
22 0.19
23 0.18
24 -0.15
25 0.26
26 0.96
3 -0.19
33 0.15
37 0.15
4 -0.34
5 -0.34
6 -0.23
7 -0.34
8 -0.57
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 acceptor
1 21 hydrophobe
1 7 acceptor
1 8 acceptor
5 9 10 15 18 19 rings
6 14 16 17 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
036951A800000001

> <PUBCHEM_MMFF94_ENERGY>
49.8236

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18409729552211912658
10622 236 18056464274279239303
11524674 6 17202473412522685918
117089 54 18337117872543485298
11756154 67 18409733928309100094
11963148 33 17621034700179481079
12107183 9 18341058406690297049
12422481 6 17775001280574584326
12553582 1 18187354394555841648
13009979 54 18343589568103510721
13140716 1 18342177786588766545
13533116 47 18195244649322196899
13540713 4 18261376824806489740
13690498 29 17968661493474365884
14117953 113 18339921490086468399
14420673 8 18342461383126658954
16110190 28 18343300349722621522
16120349 21 18269843029531168403
17492 89 18266459991530619595
17780758 139 17917706843134860970
1813 80 17895191129789364556
19141452 34 18341896255898845889
21033648 29 14189585099981057713
21307412 95 18266448828572721943
22950370 63 18409171008805129800
23559900 14 18340758316919247361
335352 9 18263924341644635565
4409770 3 18045494210318733493
463206 1 18261396624436451954
484985 159 18191860128676586301
5104073 3 18131358548102137713
559249 180 18341330012074559259
56633871 153 18340491071295665251
6058803 2 18197230345979434241
6700243 42 17768839497949645924
7970288 3 18408600349391427706
9709674 26 18118124894948758353

> <PUBCHEM_SHAPE_MULTIPOLES>
489.42
14.16
4.81
1.05
15.36
0.74
0.04
18.25
-2.49
0.81
1.38
-0.43
-0.01
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.401

> <PUBCHEM_SHAPE_VOLUME>
281.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$