5560
 OpenBabel05082101303D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -4.2692    2.2531   -0.8526 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -0.5005   -0.5448 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    2.6520    0.1803 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -1.7107    0.1324 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -0.4508   -0.3684 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -2.8289    0.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -1.8754   -1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -1.6774   -1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    0.7103   -0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507   -0.9526    1.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    1.3194    0.6530 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -0.8601    1.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    0.4595    0.6967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1631   -0.4589    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    0.8777    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -0.8598   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    0.0909   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    0.5728   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    1.8123    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    1.4273    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    0.8183    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -1.1990    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.3185    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -1.9093   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    0.2937   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    2.8615    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -0.2523    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973   -1.0259    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5560

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
4
3
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.29
10 -0.91
11 -0.87
12 -0.98
13 0.72
14 -0.01
15 0.1
16 -0.15
17 -0.01
18 0.58
19 -0.15
2 -0.29
20 0.18
22 0.42
23 0.4
24 0.15
26 0.15
27 0.42
28 0.42
3 -0.18
4 1.45
5 1.45
6 -0.65
7 -0.65
8 -0.65
9 -0.65

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 11 cation
1 11 donor
1 12 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 14 15 16 17 19 20 rings
6 4 10 11 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
000015B800000005

>  <PUBCHEM_MMFF94_ENERGY>
35.2368

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.822

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338518663262421464
10967382 1 18413114969824998296
11132069 177 18343863299364715658
12403259 415 18408038520592963669
12403260 363 18410567379877144657
12500047 106 18334296495725008844
12553582 1 18270134443563413656
12596602 18 13768509517649475429
12715332 25 17989203776679873511
12730499 353 18189054197448184833
13140716 1 18341054115901527432
13464514 151 18047471124168016685
13583140 156 17676213493301770560
14115302 16 18260278463885927502
14251751 93 18340759374034622455
14289901 80 13183028410241927238
14911166 2 18411421695747479861
15099037 51 18411418380275359397
15163728 17 16372390495537258015
15196674 1 18340486759438364417
15375358 24 18342739624372264530
15420108 30 16329928240529573280
16752209 62 18339077064855902568
16945 1 18271818899165595232
17349148 13 17775569731953310720
18186145 218 18411696557002387105
200 152 17704352160941996673
20645476 183 17894917342909192899
20645477 56 18262516034621128089
20645477 70 18272091612625423420
20871999 31 18408606976245637053
21029758 11 18201719518162603336
21267235 1 18342468053104984734
21501502 16 18270120261359752248
21524375 3 18410012126705564815
221357 26 18341888594051781805
22393880 68 18338220584580233901
2334 1 18197220471527204792
23402539 116 18270955748125461133
23493267 7 17676211247429442137
23558518 356 18043813314800698274
23559900 14 18343868805961064976
25 1 18190174590863861269
2748010 2 18197786702709072104
3084891 72 18338795611248474778
335352 9 18338237063894942860
34934 24 18411696587135346714
3759504 43 17894355479572097459
4028521 119 18410855464723965485
495365 180 17774712177867590832
5104073 3 18339928211399109105
6138700 20 18194683670400392934
633830 44 18339913849540400941
69090 78 18272932739015345079
7364860 26 18200600319053556320
74978 22 18336828696836864890
9709674 26 18267868461198011242

>  <PUBCHEM_SHAPE_MULTIPOLES>
386.48
9.25
2.61
1.02
0.55
0.19
0.06
1.16
2.09
0.05
-0.03
0.02
-0.22
0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
766.145

>  <PUBCHEM_SHAPE_VOLUME>
230.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
