9593837
  -OEChem-04262406403D

 41 43  0     0  0  0  0  0  0999 V2000
   -5.3087   -4.3326   -0.1161 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    2.9143    0.4288 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    0.3955    0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    1.8109    0.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    0.7960    0.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379   -1.1083   -0.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743    2.3385    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    1.8238    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764    2.6808   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    0.5347    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -0.6083    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110    3.1745   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    1.5846    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -1.0470   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675   -1.2797    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895   -2.1572   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -2.3898    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -2.8286   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    1.1645    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    0.1745   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    0.5687   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1466   -0.4188   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641   -1.7507   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093   -2.0404   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146    1.5994    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    3.2310    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    3.4506   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501    1.7990   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560    2.4123   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5711    4.0799   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021    3.4092   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609   -0.5355   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -0.9502    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -2.4862   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949   -2.9017    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944    2.7617    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    2.2249    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661    1.6101    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   -0.1512   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033   -2.5371   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589   -3.0636   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9593837

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.11
10 0.17
11 0.05
13 0.46
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.11
19 0.3
2 -0.08
20 0.4
21 -0.15
22 -0.15
23 -0.15
24 0.16
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.4
37 0.06
38 0.15
39 0.15
4 -0.44
40 0.15
41 0.15
5 -0.49
6 -0.62
7 0.18
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 12 hydrophobe
1 4 donor
1 5 acceptor
1 6 acceptor
3 3 4 13 cation
5 2 3 8 10 13 rings
6 11 14 15 16 17 18 rings
6 6 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
009263ED00000001

> <PUBCHEM_MMFF94_ENERGY>
47.7362

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18338515360438449641
10119406 146 18339080389788363271
10254770 206 17397816887542037162
10391435 84 18342168926893855970
10835480 77 18412538809027727264
11545043 162 18202279213068585896
11796584 16 18339360761005593970
11809386 21 18334851727532834098
11991303 11 18187641354881269389
12107183 9 18200049438142515987
12616971 3 17095536075947504500
12633257 1 15697441160183485398
12643181 29 18339077069746780162
12760667 363 18339645645849169395
13540713 4 18199169858346702273
13911852 28 18124875926746320535
14347332 77 18337956799893105805
14866123 147 18411706495925845715
14950920 106 16415200139014316322
15042514 8 18411704288059746513
15250474 111 18189044314422664210
15849732 13 17677056733370003205
15927050 60 18264483993421609763
17492 89 18339641269008397740
17780758 139 17632304470808399746
19301676 85 17908144278544544575
21703447 108 18194388116441771728
23559900 14 18342728612140181632
4015057 19 17845636110555637009
4073 2 18410011018904540152
44062 13 18409730638369179188
484985 159 18341896299159592659
5104073 3 18202001023937061768
513202 73 18336553823779094603
559249 180 18337670819580376861
59755656 520 18264763277891413005
6431902 208 18411139169095086474
6669772 16 18196374707015708695
6698420 124 18200032825035877073
70251023 43 18122341556680696545
7970288 3 18196654218401892302

> <PUBCHEM_SHAPE_MULTIPOLES>
483.78
17.43
4.76
0.97
32.38
1.33
-0.01
10.44
2.7
-10.35
0.35
-1.13
0.17
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.779

> <PUBCHEM_SHAPE_VOLUME>
280.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$