60535798
  -OEChem-04192416193D

 46 48  0     0  0  0  0  0  0999 V2000
   -1.4139    3.8612   -1.0674 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    1.3223    0.9840 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    2.4870    0.6069 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039    1.5501    0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    1.7169    2.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -2.2761   -1.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0257    1.5068    1.7871 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6657    2.3080   -0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662   -0.3274    0.7678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124   -3.3350   -0.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    1.4047    0.6363 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0393   -2.9346    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664   -2.3676   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -2.2719    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -0.8409   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -0.7481    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -2.8095   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.0753   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -3.3189   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    2.4099   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -2.0771   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    3.0124   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    3.1151   -0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457   -1.9406    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496   -1.0595   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557   -0.7870    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    0.0942   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    0.2304    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -4.0103    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345   -2.7426   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -2.7313   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -2.6126    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -2.5690    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -0.4478   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -0.5231   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.3565    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -0.3848    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -3.8155    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -4.2052   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -3.4183   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    2.2319   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    3.3496   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -2.7270    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -1.1517   -2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723   -0.7153    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    0.8657   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 38  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
60535798

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.06
10 -0.73
11 0.91
12 0.06
15 0.36
16 0.36
17 0.57
18 -0.02
19 0.44
2 1.5
20 -0.15
21 -0.14
22 -0.15
23 0.1
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.13
3 -0.08
38 0.37
4 -0.65
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.65
6 -0.57
7 -0.52
8 -0.52
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
5 3 18 20 22 23 rings
6 21 24 25 26 27 28 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
039BB3F600000001

> <PUBCHEM_MMFF94_ENERGY>
51.6135

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.922

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18339077206542051503
11513181 2 17917991650679561870
12100795 323 18338222787334187805
12156800 1 15309100319005192417
12422481 6 18268403838342296210
12539773 59 17774717679699344727
12633257 1 17749379416577342539
12978246 48 18192995048167477889
13122387 1 18192984920576662645
13402501 40 18122060897352178469
13965767 371 18268689702337733250
14725015 67 17684638840968828937
15003188 8 18338780295511161233
151778 21 18337972171950485649
15475509 84 17394727276820586450
17093844 170 18337388240944952620
17859628 37 18411418375748621671
17921350 177 17750775706182115805
20764821 26 18120634869320216077
21864079 5 18342736321300386043
22749437 52 18124866017591766566
35225 105 17256508735091007870
445580 8 18335419101270960392
5081480 168 17486248597449529054
5895379 119 17907862052507076236
6287921 2 18267593591881476206
7064713 232 18270388507768808144

> <PUBCHEM_SHAPE_MULTIPOLES>
545.58
8.52
5.5
1.74
5.22
0.86
-0.24
2.7
-3.12
-0.37
1.89
-0.3
0.39
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1116.033

> <PUBCHEM_SHAPE_VOLUME>
318.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$