60008162
  -OEChem-05132404493D

 35 36  0     0  0  0  0  0  0999 V2000
   -7.1137    0.6091   -0.0871 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -1.8300   -0.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    2.5969   -0.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -3.0918   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -2.2227    0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135   -0.3994    1.3090 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1092    0.2382   -0.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236    0.3501    0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730    0.0584    0.2281 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2907    1.0579   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    0.3917   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121   -0.2289   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    1.4093   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -0.5656   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -0.7640    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201    2.0081    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    0.3845    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    1.6712    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772    1.6122   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -0.6991    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704    1.6771   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259    0.5214   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -2.0549    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -2.7298   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -0.9281   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -0.5675    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    3.0150    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    2.4218    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    2.5507   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -1.5882    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    2.6352   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -2.9147   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623   -2.4048   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -3.6897   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -3.9566    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4 23  1  0  0  0  0
  4 35  1  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
60008162

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
6
13
12
15
2
16
17
5
20
4
18
11
9
14
3
7
10
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.11
10 0.09
11 0.12
12 -0.15
13 0.54
14 0.08
15 0.09
16 -0.15
17 0.13
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.11
23 0.63
24 0.28
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
35 0.5
4 -0.65
5 -0.57
6 -0.52
7 -0.52
8 -0.55
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
3 4 5 23 anion
6 10 12 14 16 17 18 rings
6 11 15 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0393A6E200000001

> <PUBCHEM_MMFF94_ENERGY>
93.4248

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.038

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18200861960256215080
10366900 7 17775281647169748488
10616163 171 18339645645427104727
10906281 52 18336847332842666200
11045977 3 18271804665918614296
11405975 8 18410572928600481512
11524674 6 17775281668628936423
12107183 9 17410227105258721297
12236239 1 17095241414703692008
12516196 113 17989485212527313089
12788726 201 18269270171020150032
12838862 33 18263343872645830805
13402501 40 18410857641998162439
13533116 47 18060138700478347345
14341114 176 18411422851189206232
14386348 63 18412547608676296428
14617045 38 18411426093778212310
14866123 147 17334788478484064225
15042514 8 18189620626419840923
15099037 51 18335139796049000997
15183329 4 18411982447252736609
15196674 1 18337953522848909120
15375358 24 18412827983993829198
17492 89 17974571604601852459
1813 80 17312827065054008573
19141452 34 18410293649000463501
20645477 70 17917715656107059062
21065198 57 18339922713899387841
21267235 1 18408328800088834553
21279426 13 18194683653563058197
21285901 2 18261958431775124053
21421861 104 17823689773008266538
21781051 124 17823442508036944387
21859007 373 17823678808046995805
2215653 11 18342458119251635965
22224240 67 17988630918431741226
23402539 116 18408598179946821445
23559900 14 18341608273730463169
26918003 58 18272650159952666104
3004659 81 18260268555634077004
335352 9 18408322207619919157
3545911 37 18412545409748265693
3680242 22 18189614951961123202
4073 2 18114746065863036288
4093350 32 17131276753506396399
4214541 1 18410011057074091793
4325135 7 17967536774947189388
495365 180 17846204596684089624
5104073 3 18339923839017127489
559249 180 18187639185326432257
59755656 215 18411139112769407822
9709674 26 18412267254823498999

> <PUBCHEM_SHAPE_MULTIPOLES>
454.67
14.59
2.73
0.81
2.23
1.48
0.04
-0.94
0.36
0.43
-0.15
-0.5
0.2
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.054

> <PUBCHEM_SHAPE_VOLUME>
259.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$