50884804
  -OEChem-04232413573D

 43 45  0     0  0  0  0  0  0999 V2000
    4.0114   -2.0801   -2.1219 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -0.1090    1.1158 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898    0.8128    1.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    0.1935   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.2289   -1.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -4.0153    0.3900 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -2.0364    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -0.2250    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -0.5471    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -0.9696    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -2.3584   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.6138   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -2.8216    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537    1.3288    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    1.0691   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -0.9303   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118   -2.2928    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    1.8727    1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    2.5953    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    2.1158   -1.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733    1.3317   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    3.6135   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    3.3791   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    3.1632    2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175    2.0246   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894   -3.2718    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -0.7284    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -3.1909   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -3.8900    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    1.9866    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277    1.6460    2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047    2.7855    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    1.9438   -2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.0252   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    1.0278   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909    4.6012   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    4.1833   -2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    3.0751    3.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    3.3938    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    3.9973    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    2.3341    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    1.3437   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    2.9066   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 26  3  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 24  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50884804

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 -0.15
11 -0.15
12 0.11
13 -0.18
14 0.04
15 0.23
16 0.33
17 0.11
18 0.28
19 -0.15
2 -0.08
20 -0.15
21 0.28
22 -0.15
23 -0.15
26 0.49
27 0.15
28 0.15
29 0.15
3 -0.36
32 0.15
33 0.15
36 0.15
37 0.15
4 -0.36
5 -0.57
6 -0.56
7 0.03
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 2 5 14 15 16 rings
6 14 15 19 20 22 23 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
030870C400000002

> <PUBCHEM_MMFF94_ENERGY>
78.9187

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17975996279571300599
10498660 4 18187641440126623783
10670039 82 18117012163913039684
11513181 2 16761702651341901996
12156800 1 12617803837904085969
12788726 201 18042677489187862379
13642711 20 17774450494406401636
13965767 371 17242448313813210164
14251757 17 18267880393192036430
14341114 328 15576432058530840733
14713325 29 18117853307218845290
14955137 171 17472146545154275915
15163728 17 17969526929832448444
151778 21 17902515878763895845
15210252 30 17544476349813517940
15840311 113 18059585741526803059
15961568 22 18046636869498545508
17138139 8 12786361564602114444
21315764 371 14059861355509220945
21864079 5 18188769440187753324
22182313 1 17916575596342024552
22907989 373 18261938752408865079
23536364 44 17334788478779639198
23557571 272 18190461756118760527
238 59 17911761809406932501
25019877 29 16047884314080610518
350125 39 18198067082216012498
508706 21 18410570660889319694
5252454 2 18410293566926859625
57527573 199 17768490990722046432
6287921 2 18053956330957248827
6442390 28 18192154785641235567
7226269 152 18054215541446470178
7399639 24 17912633902595500138
7808743 9 18334576836835907436
81228 2 18261391191661420835
9862522 239 17266343205756950880

> <PUBCHEM_SHAPE_MULTIPOLES>
523.16
8.68
5.1
1.87
5.3
0.77
-0.1
-3.53
2.9
-4
-0.04
0.87
-1.34
2.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1096.958

> <PUBCHEM_SHAPE_VOLUME>
301.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$