9585798
  -OEChem-04172422573D

 29 30  0     0  0  0  0  0  0999 V2000
   -3.5180    2.6929   -0.2132 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    0.1371   -0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -0.4092    0.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -0.7309    0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.2332   -0.0341 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579    1.4075    0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -1.7624    0.1078 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    1.7757    0.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -0.7965   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    0.5406   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242   -1.8087   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759   -0.1467   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    0.8654   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799   -1.4839   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    0.1257    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -1.1363   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    0.6733    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796    0.2897    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    1.3376   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -2.8552   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214   -2.2782   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   -2.2136   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.7389    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803    0.6065    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -1.9848    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643   -2.0095   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693    1.0130    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480   -0.6765    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9923    0.6517    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  2  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 24  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9585798

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.11
10 -0.15
11 -0.15
12 0.08
13 0.11
14 -0.15
15 0.27
16 0.3
17 0.04
18 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.06
23 0.4
24 0.15
25 0.36
26 0.36
3 0.45
4 -0.44
5 -0.49
6 -0.34
7 -0.87
8 -0.34
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 4 donor
1 5 acceptor
1 7 donor
4 3 4 6 15 cation
5 3 6 8 15 17 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0092448600000002

> <PUBCHEM_MMFF94_ENERGY>
47.5505

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
11595378 159 17604130567583978496
12107183 9 17831290602164242658
12390115 104 18128831750592441665
12596602 18 17022622004705229969
12916748 109 18334580135333568720
13081056 2 18410011026829771348
13167372 99 18272375221910937889
13167823 11 18408880737693601754
13533116 47 17386278801181289954
13897977 58 18410012156717296061
14251764 18 18259981566425455234
14341114 176 18334861618879212356
15042514 8 18263649618736400067
15048467 5 17846504708351955713
15196674 1 18410291385241903860
15501527 16 18413108364128321793
17844677 252 18410580556810259596
19489759 90 15357691981797130469
20281389 69 18409448077098019585
20645477 56 18412827984421084143
20645477 70 17131562639520158430
21065198 57 18409728482728113206
21267235 1 18336553741446656934
21315764 268 18408879642160527820
21652331 79 18408602569493360997
23402539 116 18341043090926375751
23557571 272 18343308041328755388
23559900 14 18341610438979094282
245318 6 16593102366372685924
3004659 81 18410576159370429426
351380 180 18411416232749500396
3545911 37 18411420618185331758
4073 2 18041002890757073826
4214541 1 18410572860102277644
5104073 3 18261951847574441608
542803 24 17775568641121249379
54446538 1 18409164394260224832
77779 3 18410009949062057302
90127 26 18334304145409870890

> <PUBCHEM_SHAPE_MULTIPOLES>
340.62
14.33
2.11
0.67
9.97
0.87
0.05
2.78
1.74
-0.78
-0.14
-0.5
0.04
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.653

> <PUBCHEM_SHAPE_VOLUME>
200.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$