69464519
  -OEChem-04252408253D

 33 33  0     0  0  0  0  0  0999 V2000
    5.6024    2.5582    0.0023 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0264    0.1761   -0.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735    1.8480    0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -0.4610    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -0.9759   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -1.5060   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    0.1250    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885   -0.9543   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234   -0.3958   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.4532   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -0.9441    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807    0.0677    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    0.0577   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -0.4332    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    0.6738    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6651    0.6170    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -0.0269    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    0.3658   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -1.7543    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691   -1.4517   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358   -1.9673   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -2.3244    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    0.9311   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208    0.5689    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385   -1.1882    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -0.8101   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811   -0.4546   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -1.3294    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    0.4415   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -0.4296    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857    0.2606   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664    0.3732    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7175    0.8667   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  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  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69464519

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 0.66
16 0.37
2 -0.65
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
33 0.5
6 0.14
8 -0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 15 anion
5 4 5 6 7 9 hydrophobe
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0423F1C700000001

> <PUBCHEM_MMFF94_ENERGY>
23.8494

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17313105250407308830
10688039 33 15646770068154286695
10693767 8 13038646020015221332
11724838 91 17967534610030561567
117890 112 18260548905344784051
12596602 18 18113618984739739779
12714333 28 18060700593421622183
12730499 353 17060622208834995790
13167372 99 18337390448368167320
13533116 47 17458620060877052314
13668630 136 11887954363227068149
13836976 161 13758073013312799540
13862211 1 10665232557848833409
13955234 65 17968370135773009650
13968360 50 16630532808883009134
14251718 22 17918274255928664943
14251732 16 18261393394905348875
14251740 57 11963929474409081208
14576447 43 12679190397059132966
15048467 5 18410572902819705545
15188451 53 13623825968245832617
15348495 7 14274034242262764301
17834072 33 13614518550349826259
17834072 8 14548737321892801221
17834076 25 18343300358027693507
19784866 240 9583526433598576206
20281389 69 18259702277101931397
20526848 3 18411141354679428808
20645477 70 15625950789427999654
20767249 213 18410855469166573747
21150785 3 17703787042414927287
212847 35 18343578530285401626
21637258 2 10375881749236147892
22224240 67 15864069910190589666
22289505 5 17274822433029036688
23272321 79 18411136952912463141
23402655 69 16702304541986128518
23503953 91 16443352008766728018
23559900 14 13613941336578276611
26918003 58 15068344514378792303
270888 7 18267303321629349228
2767999 5 18333168362767520869
2916195 48 18410856602600031649
29717793 49 12103848972951093666
300161 21 18040431097165107747
3060560 45 15195565710984417958
33382 64 8214157256719323188
3472631 163 18341333387496763532
34797466 226 17989496229503159613
351380 3 10015579498085044149
465052 167 8790880804521808537
5104073 3 15575570204750002416
522135 26 14333406735721661270
5374978 207 16153710911899127079
542803 24 18411416202848402479
59682541 52 16128108758325017532

> <PUBCHEM_SHAPE_MULTIPOLES>
323.48
17.12
1.72
0.98
21.8
1.13
0.04
10.87
-0.53
-1.4
-0.13
-1.01
-0.17
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.253

> <PUBCHEM_SHAPE_VOLUME>
198.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$