930668
  -OEChem-04232422223D

 31 32  0     0  0  0  0  0  0999 V2000
    2.4318   -3.1630    0.4638 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    0.5658   -0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    2.9033   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -1.5178   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480    1.4092    0.7147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    1.8207   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    2.1630    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    0.3725   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -0.5568   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068   -0.0032    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    1.8454   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    0.9115   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -1.8955   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978   -1.3420    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951   -2.2880   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -0.4953    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    1.3848   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -1.3255    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -0.7889   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    2.4614   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    2.0597   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    3.2320    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    1.9466    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925    0.5586    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -0.2625   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589    0.7258    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -2.6321   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491   -1.6480    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -3.3304   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -0.9058    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736    2.4153   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
930668

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
16
53
27
14
13
4
32
30
23
24
50
59
39
55
28
26
49
8
22
57
47
20
63
33
2
56
9
43
15
29
11
58
10
48
45
38
12
31
46
44
36
34
35
1
62
25
65
54
3
51
41
66
64
21
52
7
37
60
42
61
18
19
6
40
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.11
10 -0.15
11 0.62
12 0.01
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.07
18 0.12
19 0.71
2 -0.23
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.73
6 0.14
7 0.3
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
6 2 12 16 17 18 19 rings
6 8 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000E336C00000005

> <PUBCHEM_MMFF94_ENERGY>
48.0159

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341613668161654079
12553582 1 18411691106382783939
13533116 47 17981604077258720319
14251705 54 18410292527597573087
14576447 43 18408888468644861836
14787075 74 17700124701963619832
15196674 1 18411418431561700837
15352361 1 18410855477608899731
15375462 189 18271807981601503753
15537594 2 18269568302296349687
17349148 13 18040151808278914712
17492 89 18338235951377892803
20261772 1 17988923404924279999
20291156 8 18411980269313836265
21267235 1 18411709772184103774
21634736 98 18409450284621304964
21673915 165 18413107260348133018
221490 88 18336550507541927080
23379529 103 18127419960229515150
235170 7 16805595997225793447
23559900 14 18340757195959345176
2871803 45 18335413595286124911
339767 52 18337940199828948938
4283 87 18410847789375145619
46194498 28 17387403756690913813
5104073 3 18343298133340156136
9709674 26 18189338029612406867

> <PUBCHEM_SHAPE_MULTIPOLES>
374.36
9.58
3.35
0.85
0.61
0.5
0.01
5.14
-0.3
0.38
-0.1
-0.45
0.04
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.456

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$