57395675
  -OEChem-04192402013D

 32 33  0     1  0  0  0  0  0999 V2000
   -5.0527    1.8694   -0.3296 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.4937    1.7235 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338   -1.1468    0.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -3.7816   -1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -3.8036    0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1018   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -1.6690   -0.3142 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0267    0.3883   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    1.1204    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    1.0496   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -3.1793   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -0.4440    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    2.5138    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866    2.4430   -1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    3.1752   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -1.0617   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    0.8891    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057   -0.3463   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    1.6046    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131    0.9870    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -1.4545    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -1.5019   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -1.4259   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    0.4957   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    3.0835    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    2.9579   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    4.2601   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -2.1023   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    1.3752    1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239   -0.8411   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236    2.6425    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -4.7591   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57395675

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
85
52
47
46
81
42
15
49
73
80
14
44
53
90
29
69
78
38
61
39
83
17
88
41
23
50
6
37
2
45
9
76
48
30
70
54
87
84
89
51
63
43
55
67
65
68
57
13
40
86
36
5
20
8
92
59
91
56
77
75
22
79
64
32
26
35
58
18
60
4
21
27
28
82
62
66
34
10
25
11
16
7
3
72
33
24
74
12
31
19
71

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 0.66
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.18
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.5
4 -0.65
5 -0.57
6 0.14
7 0.34
8 -0.14
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 11 anion
6 12 16 17 18 19 20 rings
6 8 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
036BC9DB00000001

> <PUBCHEM_MMFF94_ENERGY>
51.6373

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18337378457468349455
104564 63 16608028811505980255
10871710 139 16676704930610885725
11140007 195 14346344641980513257
11370993 70 18339071696278813525
11640471 11 17680708434465229404
12173636 292 18194401315260796325
12403259 327 16660364770704317089
12788726 201 17615683372474843346
13140716 1 18410018749212624849
13538477 17 17831576853266034988
13583140 156 16951954266552840987
15420108 30 18127103343587476810
18186145 218 18272104815365550977
20715895 44 18261936506584444613
21330990 113 18195525884054792218
21524375 3 18189617309586528930
22749437 52 18409727400296420221
23419403 2 17464226372014650566
23557571 272 17336199628892056624
23558518 356 18191863633544570594
23559900 14 18341609261899527411
23598291 2 17697047942000336635
257057 1 17546165203567406931
2748010 2 18192454036727760287
3060560 45 18340206302089367318
350125 39 18193862524092583530
352729 6 18267306623673080059
474 4 18408604747405653609
6443956 14 18193840340580932772
7164475 11 17690839386480645158
7364860 26 18198623233389295059
7832392 63 18052545365665951097
81228 2 17187590758068123186
84936 182 18343303656367697145
9981440 41 18339355387379093153

> <PUBCHEM_SHAPE_MULTIPOLES>
388.58
6.28
4.3
1.21
7.62
3.48
-0.06
-5.06
0.09
-2.46
-0.75
-0.72
-0.25
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.281

> <PUBCHEM_SHAPE_VOLUME>
217.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$