6307
 OpenBabel05082101303D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -2.5070    2.7164   -0.1515 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207   -0.3492   -0.0104 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -2.9286   -0.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.7540   -0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -1.6958   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    0.9710   -0.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -1.3712   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0368   -0.4154    1.6282 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -0.0339    0.3796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9291    0.6680   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    0.2680   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -0.6611   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -1.7611   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874   -0.9593   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205    0.0753   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    1.6924   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    1.3992   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020    1.6313    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -0.0247    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    1.9507   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    0.2245   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161   -0.4974    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963   -2.1071   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -1.9962    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    2.7287   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541    2.4481   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.7498    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    1.7493   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988   -1.3490    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    0.0641    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6307

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
6
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.1
12 0.09
13 0.54
14 -0.15
15 -0.01
16 -0.15
17 0.18
2 1.45
20 0.4
23 0.37
24 0.15
25 0.15
29 0.42
3 -0.57
30 0.42
4 -0.65
5 -0.65
6 -0.87
7 -0.73
8 -0.98
9 0.67

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 18 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
1 8 donor
6 10 12 14 15 16 17 rings
6 6 7 9 10 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000018A300000004

>  <PUBCHEM_MMFF94_ENERGY>
41.9795

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.82

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17257650544332927662
10608611 8 18265892458483012060
10616163 171 18411418401739782919
10967382 1 18410853231045448990
11132069 177 18411975879667362282
11471102 20 18411131411819186462
11578080 2 16880464871034791910
11806522 49 18410290349806229758
12390115 104 18271541827084939576
13140716 1 18121508117817932761
13214271 11 18334856138806852359
13380535 76 18335420162391535730
14787075 74 18201153381654444168
14790565 3 18339368573071947376
15042514 8 18192713569160174122
15196674 1 18410571769212174494
15209294 21 17917725573450562497
15219456 202 18338235946939532621
15375358 24 18261109656058821467
15442244 35 17907012876788980131
15536298 74 18270399387036857286
16945 1 18410579495884674821
18186145 218 17561077025582830360
19591789 44 18050287269160840204
19784866 170 18408609149478028649
200 152 18272925034118283869
20510252 161 18343865511231058616
20645477 56 18341045337474053976
20645477 70 18270393872214752375
21267235 1 18410863122381823734
21501502 16 18266454295960431600
221490 88 18265903449568261422
2334 1 17762058039939456829
23366157 5 17898013434767765890
23402539 116 18337381729563080830
23402655 69 18341043034780557909
23559900 14 18051965923212368274
2748010 2 18194402191106966519
2871803 45 18410570660894412454
34934 24 18410285887883835335
43471831 8 18335979788251403010
474229 33 18410571833800285654
4990 188 17989213616581518764
5104073 3 18336264522960430112
58051976 378 18412261740048470444
7364860 26 18125720089556600078
9709674 26 18195808462047034487

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.6
8.6
2.47
0.77
3.64
0.11
-0.18
-1.85
-0.64
-0.21
0.22
-0.56
0.04
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
709.742

>  <PUBCHEM_SHAPE_VOLUME>
198.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
