4349202
  -OEChem-04192403503D

 36 37  0     0  0  0  0  0  0999 V2000
   -6.2198    0.7169   -0.2779 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    1.6543   -0.1891 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -2.6887    0.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    1.2202   -0.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -0.6591    0.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    1.3478   -0.2101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -0.7655    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    0.7518   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -1.3144    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    2.7952   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -1.4775    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    0.6825   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -1.4742    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727   -1.8009   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    3.5676    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -0.9339    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.4861    1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -0.8802   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    0.0263    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443   -0.3677   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263    0.0857   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079   -0.6830    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -2.1860    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    3.1347   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    3.0201   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -2.5437    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -2.5162   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052   -0.9852   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367   -2.3059   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    3.2943    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    3.3835    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    4.6425    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -0.5270    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -1.2305   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362    0.3758    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067   -0.3277   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4349202

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.3
11 0.62
12 0.62
13 -0.18
16 0.03
17 -0.15
18 -0.15
19 -0.15
2 -0.38
20 -0.15
21 0.18
26 0.15
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.42
6 -0.42
7 0.03
8 0.5
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 16 17 18 19 20 21 rings
6 5 6 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00425D1200000002

> <PUBCHEM_MMFF94_ENERGY>
67.0365

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676204663397609707
10411042 1 17904478511251906490
10906281 52 18264497359470753904
10967382 1 18409167749014473560
11471102 20 18408321098748060734
12166972 35 17988922263043013705
12236239 1 18060700589880989919
12403259 415 17676763211225525453
12553582 1 18337669715969246514
13134695 92 18412823599154200836
13140716 1 18191301791538951658
13583140 156 18337398261583364571
14790565 3 18336839632019396388
15081414 286 18410864291119518748
15196674 1 18336547204580330947
15475509 8 17914076216763465942
15536298 74 18413389851984679018
15848702 151 18060144189156947230
16945 1 18408320012242764642
17349148 13 17346602988859938455
1813 80 18129392513942954630
18186145 218 18338239378613140422
18222031 100 18342456993981091330
18335252 114 18341602674074245661
192875 21 18130791157258286873
200 152 18273209785986314091
20612939 158 18409451388169456868
20645477 70 18410571786334294494
20832881 197 18334575698643005618
21029758 11 18411138017922005736
21033648 29 17531513344314200581
21267235 1 18338805519727639343
21279426 13 18263359192382842949
21478907 32 18050568435412076166
21641784 216 17896902962478156828
221357 26 18335413522683313357
22182313 1 18189318135656610532
22289505 5 18262511490413360221
23175994 123 18334582300155516831
23559900 14 18412822516521404712
25 1 18261670475502709563
2748010 2 18336254679290941332
29717793 49 17846780672231621215
314173 85 18341897342773394058
335352 9 18408603647746495390
34797466 226 15625942100856618656
34934 24 18340200912279723142
474 4 18338796835556688825
495365 180 18268136725108741649
5104073 3 18335137639337284651
633830 44 18260824925317864247
6443956 14 18410857655310436212
7364860 26 18340768242910168048
7471813 234 17989198248756543041
8272917 22 18410575093316473239
84936 182 17985261030597978737
9971528 1 18272929419174281000
9981440 41 17407100527765018536

> <PUBCHEM_SHAPE_MULTIPOLES>
416.19
10.62
2.84
1.02
8.6
1.94
0.02
-0.25
1.47
-3.82
-0.29
0.61
-0.09
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.075

> <PUBCHEM_SHAPE_VOLUME>
241.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$