50884361
  -OEChem-05102411453D

 41 43  0     0  0  0  0  0  0999 V2000
   -3.6445    1.3535    2.4946 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3944    0.2016   -1.2658 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -0.6959    0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -0.9763   -1.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    0.1289    1.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    4.1143   -0.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    1.8096   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -0.0155   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356    0.8226   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -1.2797   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -1.1254    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489    0.1334    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    0.9014   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466    2.6906   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    1.9585    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    2.2477   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396    1.1203    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -2.4910   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497   -2.2240    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665   -3.5624    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -3.4329    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176   -0.2665   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    3.3058   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -2.2528   -1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574   -1.3276   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1410   -1.1381    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    0.7033   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    3.7520   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    2.7290    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158   -2.5995   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054   -2.1338    2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -4.5089   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985   -4.2771    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601    0.6877   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129   -0.1182   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -2.1658   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -2.6956   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   -2.9072   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -2.3085   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4166   -0.1785    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8560   -1.9505    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6 23  3  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 25  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50884361

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.11
10 0.04
11 0.23
12 0.08
13 0.33
14 -0.18
15 -0.15
16 0.11
17 0.11
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 0.42
23 0.49
24 0.28
25 -0.29
26 -0.3
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
5 -0.57
6 -0.56
7 0.03
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 2 5 10 11 13 rings
6 10 11 18 19 20 21 rings
6 7 8 9 12 15 17 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>
03086F0900000001

> <PUBCHEM_MMFF94_ENERGY>
84.529

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.749

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17968650524154805524
117089 54 18125734382707647455
12107183 9 18124886659869593785
12422481 6 17703237192175308767
12553582 1 18192994807987114290
12633257 1 18056771926954251713
12788726 201 17488758890391987793
12839892 36 17775011133656276591
13009979 54 17988083270840309832
13533116 47 18340770433612306761
13583140 156 18121225548263098761
13785724 45 18198069084024434167
15537594 2 18193576483908268770
15927050 60 18123470746005649263
17349148 13 17918274255986655037
1813 80 18267307538891010534
19319366 153 18196654218549033372
20291156 8 18119812413596020002
20645477 70 18261669354680054957
20775438 99 18116420630462490739
21033648 29 15267059177810074793
21133410 230 15244021900952599937
21285901 2 17095793404354203261
21421861 104 18339069492907544356
21731516 1 18264202505290692276
25222932 49 17912363431557396551
345986 75 18202562856850657353
34797466 226 16515689983313623855
465052 167 18412831287430607823
56633871 153 17910120101276702899
70251023 43 18261674774749194393
7097593 13 18343302539850214784
7970288 3 18192991517520868090

> <PUBCHEM_SHAPE_MULTIPOLES>
523.16
11.59
4.38
1.67
16.55
1.12
-0.53
-7.51
-0.59
-6.89
-0.28
0.69
-0.42
-2.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1101.327

> <PUBCHEM_SHAPE_VOLUME>
299.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$