5307839
  -OEChem-04262409223D

 39 41  0     1  0  0  0  0  0999 V2000
    1.6797   -3.6934    1.8450 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980    1.5043    1.3085 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -1.7109   -2.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    1.5096   -0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -0.2250   -0.6511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3276   -0.2701   -0.0356 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3270    3.3472    1.7271 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    0.8808   -0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0657    0.2444   -2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    1.3822    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    0.8443    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541   -1.0437   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -0.6794   -1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -0.0257   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    0.2685    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    0.3393   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -1.2239    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5196   -1.1216   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    2.4689    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -0.5011    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -2.0643    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889   -1.7030    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    1.4725   -2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    1.7740   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -0.3079   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    1.0240   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -1.5557   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -1.8266    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    0.7733    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -0.5168    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -1.5190    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250   -1.9715    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7128   -1.5096   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055   -0.5437    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557   -0.2257    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267   -2.3464    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    0.8801   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    2.4962   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    1.0584   -2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5307839

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
40
23
35
3
29
30
26
37
24
32
31
21
20
42
15
38
14
34
36
44
43
39
28
25
17
33
6
9
10
27
19
22
7
41
4
8
16
18
11
12
2
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.11
10 -0.07
11 0.21
12 0.57
13 0.57
14 -0.14
15 0.5
16 0.08
17 -0.15
18 0.27
19 0.49
2 -0.33
20 -0.15
21 0.11
22 -0.15
23 0.28
3 -0.57
31 0.15
35 0.15
36 0.15
4 -0.36
5 -0.47
6 -0.81
7 -0.56
8 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 cation
1 7 acceptor
6 14 16 17 20 21 22 rings
6 2 5 6 11 12 15 rings
6 5 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0050FDBF00000001

> <PUBCHEM_MMFF94_ENERGY>
74.445

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17898581031321712130
10366900 7 18335989778334485353
11370993 70 17676491691439830779
11578080 2 18121466220201905868
12236239 1 18411706486745047732
12553582 1 18131342033704925269
12633257 1 16342265052898066914
12788726 201 18201730535317798009
13009979 54 18194956337010693930
13140716 1 17487326291006917991
13533116 47 18335417981165490539
13544653 18 17968099672912518963
13583140 156 18338785810887200021
14022347 108 17988656210924649820
14178342 30 17975115553894113882
14341114 328 18411987957110156594
14787075 74 18337680809584500384
15375462 189 18412258445665934481
1601671 61 17703240546022683569
16945 1 18040726869496966836
17138139 8 17978221991722761007
1813 80 18189621532257260846
18222031 100 17632574972523678181
19319366 153 18336263556656149574
20600515 1 17346590902437144488
20645477 70 17603579729369428582
20691752 17 18049979367504045528
21033648 29 15841554046489232347
21285901 2 16443337655418976959
21421861 104 18122082913475708025
22112679 90 18059559304857850916
229495 10 18187632575245209045
23559900 14 18042112172638401552
23566358 27 18262812744005151662
23598288 3 18055339250355177172
345986 75 18193544589344005467
34934 24 17987794253943588716
352729 6 17696469585688572825
392239 28 17982129519051321410
4072396 5 18059853910156168821
4340502 62 18042412489546929867
465052 167 18272374226269809215
59755656 520 18115879671268229588
7097593 13 17832990447082703450
81228 2 16484684832692797172
90316 7 18129658582724534761

> <PUBCHEM_SHAPE_MULTIPOLES>
456.44
8.05
3.15
1.95
5.6
1.53
-0.59
2.21
0.42
-2.58
1.85
0.18
-0.39
-2.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
948.799

> <PUBCHEM_SHAPE_VOLUME>
264.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$