70702461
  -OEChem-04232422093D

 23 24  0     0  0  0  0  0  0999 V2000
   -4.4223    1.8355   -0.0008 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    1.6305    0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   -2.1555   -0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339   -0.0941   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    2.1356    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -1.9458    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084   -0.8842    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812    0.3592    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -0.8409    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    0.4598    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084    0.3160   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -0.9849   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    0.9327    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229    0.2526   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479   -1.0166   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -1.3240   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -2.8846    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -1.9077    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486    0.8442   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    0.8438    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162   -1.6268    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -1.6264   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173   -0.7883   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70702461

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
12
9
5
3
4
10
11
6
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.06
10 -0.05
11 0.04
12 -0.11
13 0.81
14 0.28
16 0.15
17 0.4
18 0.4
2 -0.11
3 -0.11
4 -0.43
5 -0.57
6 -0.88
7 0.08
8 0.08
9 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 5 acceptor
1 6 cation
1 6 donor
5 2 7 8 9 10 rings
5 3 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0436D57D00000001

> <PUBCHEM_MMFF94_ENERGY>
17.7204

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409722976068505723
10608611 8 18339922714131333937
10967382 1 18266458698692235109
11132069 177 18411412938314464168
11401426 45 18343578525526086932
12032990 46 18337393854187373795
12119455 92 17275100609143848828
12403259 226 18269269248108206209
12500047 106 18410851041123895861
12932764 1 17241028985798385489
13140716 1 18339084886065266601
13214271 11 18342173371441254367
13288520 33 18412266138263714910
13380535 76 18412825755364777463
13675066 3 18130784594452961906
13690532 89 18410011039994196034
14325111 11 18338799038743114081
14897335 6 18411980226791359797
15099037 51 18411418380059237612
15196674 1 18410855481893291520
15442244 35 18337954592301358804
15536298 74 18341611585550746008
16945 1 18410575059183470945
17804303 29 18410858767543253532
17834072 8 18342177730764527068
18186145 218 17822001055711550908
19422 9 18261958568997649676
200 152 17918268762243396277
20645477 56 18335422331787844165
21267235 1 18410019861794082291
221490 88 18191593162289286050
23402539 116 18201149988429761997
23463225 33 18408603699169635822
23493267 7 18113334206885757497
23559900 14 18343862230392846568
2748010 2 18267019651285592173
3004659 81 18260835852843514318
335352 9 18338516339600504221
4214541 1 18410855464486633985
5104073 3 18410574015496012392
53655031 270 18410856525385637328
559249 180 18336823100463271338
633830 44 17386006204017776952
6430166 295 18410292493153373717
7364860 26 18197499528131840383
77779 3 18337111267067295548
8809292 202 18261395606323155803
9709674 26 18265617774139746722
9981440 41 17326332632946099808

> <PUBCHEM_SHAPE_MULTIPOLES>
305.61
8.7
2.23
0.62
5.99
0.14
0
-0.55
0
-1.23
0
-0.1
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
613.543

> <PUBCHEM_SHAPE_VOLUME>
183.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$