9691637
  -OEChem-04192415413D

 26 27  0     0  0  0  0  0  0999 V2000
    7.1293   -0.1065   -0.0027 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -1.3065    0.0011 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    2.6745    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   -1.2426   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -0.9219    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186    0.9573    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -0.1798    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845   -0.8118   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423   -0.3397    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    0.5037   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3615   -1.8510   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063    1.4711   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -0.2756    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.0405    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -0.8907    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    1.2363   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    0.0426   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -2.2425   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560    0.9028   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788   -2.4858   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3620   -1.4054   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786   -2.4863    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -1.9359    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    1.8443   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -1.9973    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    2.2085   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9691637

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.06
10 -0.14
11 0.14
12 0.77
13 -0.05
14 -0.15
15 0.47
16 -0.15
17 0.1
18 0.4
19 0.15
2 -0.08
23 0.4
24 0.15
25 0.06
26 0.15
3 -0.57
4 -0.55
5 -0.41
6 -0.66
7 -0.49
8 -0.04
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
5 2 13 14 16 17 rings
6 4 6 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0093E1F500000001

> <PUBCHEM_MMFF94_ENERGY>
31.2472

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.723

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187080612335264077
10366900 7 16805322201961811720
10595046 47 18408603682148119610
10638233 991 17385737919560931460
10912923 1 17967811626672593506
11315181 36 17676210203351384099
12091667 2 18408887343210572914
12107183 9 17686895025569616498
12166972 35 18409452518284568872
12236239 1 17894628162597570750
12403259 415 17917985096912518760
12616971 3 13973962129821210802
12916748 109 18409453600130582554
13073987 5 18408884006221522130
13081056 2 18343020025396226160
13167823 11 18409726244649537210
1420 363 18261397779629419963
14251718 22 18412263947877892602
14251764 18 18113333129518813858
15196674 1 18410856547008452544
15778101 99 18341899528690455089
17834072 33 18410574007016833726
17844677 252 18411707599136315360
18927931 339 18410580612898393087
19433438 28 18342454867724054904
19489759 90 18113335319118756395
20281389 69 18408602570258291056
20300324 65 18410855473651393243
20645477 70 17346329154931234918
21065198 48 18187921742429335674
21267235 1 18410018761891862994
21315763 129 18411136948501782620
21315763 28 18409728478817994890
21709351 56 18409725166907775228
2297311 6 18271814535753044567
23402539 116 18409162234086808559
23402655 69 18342174449826101166
23536379 177 18409448064566435250
23557571 272 18272657847933323004
23559900 14 18411694404711744305
245318 6 16737783789904270940
2916195 48 18271236210196765424
351380 180 18408885152666293728
3545911 37 18342177769624941210
4073 2 18040441027382912170
4214541 1 18410855442980136005
42788 4 18410856577320948582
4325135 7 18342455967362432735
441001 317 18410854347890128169
5104073 3 18410855421573807250
542803 24 17676490553458048462
54446538 1 18408322211619500068
59755656 520 17603863429524730274
6327066 14 17972873667013472389
7495541 125 17703506709219249770
77779 3 18410856538312769582
90127 26 18335432248582279778

> <PUBCHEM_SHAPE_MULTIPOLES>
333.85
16.4
1.82
0.61
10.65
0.66
0
-0.89
-0.01
-2.31
0
0.14
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.907

> <PUBCHEM_SHAPE_VOLUME>
196.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$