32940893
  -OEChem-05082412363D

 40 41  0     1  0  0  0  0  0999 V2000
    0.3079    5.2045   -0.8355 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -0.2592    1.2544 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    2.3428    0.5570 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    0.6098    1.9926 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -0.1069    2.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -0.6414    1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -3.1174   -0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -1.3320    0.2768 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1768   -1.1832   -1.9039 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -1.5096   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -1.2983    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793    1.2854    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -2.0468   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -2.6567    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -1.4475   -2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    1.8290   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -0.8987   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    3.1309   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    3.5327   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -1.6886    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    0.4007   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -1.1793    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419    0.9100   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    0.1200    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -2.2665   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -0.5880   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -1.0175   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -0.5458    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424   -2.9407    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782   -3.4325    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4981   -2.6439    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -2.5281   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -0.9948   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -0.3050   -2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    1.3330   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    3.7349   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -2.7032    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    1.0271   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -1.7940    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    1.9221   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 24  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32940893

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.06
10 0.42
11 0.36
12 -0.02
13 0.57
15 0.44
16 -0.15
17 -0.14
18 -0.15
19 0.1
2 1.5
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.19
3 -0.08
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.19
40 0.15
5 -0.65
6 -0.65
7 -0.57
8 -0.85
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
5 3 12 16 18 19 rings
6 17 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01F6A35D00000003

> <PUBCHEM_MMFF94_ENERGY>
34.4293

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17323765913613953296
11578080 2 17095786803057852917
12156800 1 17835264258720247988
12293681 4 18117558427127023003
12422481 6 17914330182860033890
12633257 1 18409456860464623059
12788726 201 17686315600148559973
128993 33 17842563117568679749
13965767 371 17416123863338535727
14123250 116 17042046239220248101
14251751 93 17841163456272206613
14713325 29 17330284273656688654
15238133 3 18118130173252620575
17093844 170 17404865852044145609
18785283 64 18266760110986307227
20465049 17 17981915195302935005
20739085 24 18413112753658738400
21041028 32 18263081037531870348
21304253 335 16987447399588125091
21475661 188 17981340997600500025
22182313 1 17483389725984433390
238 59 17903038430386871917
2637199 183 18052837023751670996
3052486 1 18051990125268308868
474 4 18343582954186216367
513202 73 17907013976839529234
57091435 65 18338237166974482612
6287921 2 17681846429089590021
6786 2 17174929813270901524

> <PUBCHEM_SHAPE_MULTIPOLES>
472.71
7.13
5.03
1.85
4.67
7.02
-0.18
-2.83
-2.93
-4.44
1.61
0.68
-0.68
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.189

> <PUBCHEM_SHAPE_VOLUME>
282.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$