29732
  -OEChem-10191916293D

 40 41  0     0  0  0  0  0  0999 V2000
    0.8380   -2.9407   -0.6434 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284   -2.3564    0.2212 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    1.5137   -0.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    0.5245    0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    2.2280   -0.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    0.0388   -0.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -0.6075    0.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    0.1634    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    0.3054    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192   -1.2751    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    1.1483    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    0.4669   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -0.5391    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    1.3531   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    0.2626    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -0.2890    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    1.6200   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -1.9050   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -1.6486    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -2.4566   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588    1.4703   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240    2.9229    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706   -2.0000   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8963   -1.4314    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -1.5203    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883    0.9831    2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    2.1874    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    1.0427    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    1.4986   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   -0.1904   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2819    0.3270   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680    1.3089    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    1.6350   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -3.5171   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5940    2.3002   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330    0.5337   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1222    1.4272    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0164    3.7880   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184    3.0213    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204    2.9543    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29732

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
24
13
33
18
35
17
30
26
9
22
23
31
20
32
11
8
25
6
27
29
14
21
5
34
12
19
16
10
2
15
7
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
13 0.12
14 0.78
15 -0.15
16 0.08
17 0.28
18 0.18
19 0.18
2 -0.18
20 -0.15
3 -0.3
32 0.15
34 0.15
4 -0.36
5 -0.57
6 -0.11
7 -0.51
8 0.06
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
3 17 21 22 hydrophobe
4 8 10 11 12 hydrophobe
5 3 6 7 9 14 rings
6 13 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0000742400000001

> <PUBCHEM_MMFF94_ENERGY>
70.4663

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17763463220322699007
11089746 13 18059282198184809064
12107183 9 18119241771129630722
12236239 1 17968097547425712884
12403259 226 18127408071796183329
12403259 415 18130790104711445032
12403260 363 18338233885835350071
13073987 5 18335980952197934026
13140716 1 18409445907796754168
13544592 145 18130236969423089318
13583140 156 17417522618290739104
13675066 3 18202284749059753906
14251751 93 18410291445323875891
14466204 15 18411413999340386408
14790565 3 18263372546005949708
15196674 1 18410011044205033658
15256400 18 18411420609189260688
15442244 35 18336265755468278708
1601671 61 18335424543474416620
16120349 21 18121210975407694738
16752209 62 18341888657716791566
17804303 29 18342181115225038824
17844677 252 18339085994446371192
1813 80 17240760701346664886
21033648 29 17988629848388987624
21236236 1 18411134758105209647
21267235 1 18337401559612215698
21279426 13 18270690762119323230
212916 134 18271790316337595378
2215653 11 17917157104886074526
22182313 1 18200334155218674207
23402539 116 18341887502417600773
23559900 14 17917719011325901104
335352 9 18338234856645879606
34934 24 18261105262386288634
350125 39 18338521949418382827
3545911 37 18411704270821283225
4214541 1 18409167731402165665
495365 180 17275095116614068826
5104073 3 18409163316471282826
532947 4 18056486053736617766
5385378 56 18197508333188947595
559249 180 18408600349306687346
59554788 191 18336547222113543893
59755656 215 18339927000160347775
6328613 192 18335428976165879588
633830 44 17385728010738913546
9862522 239 18411131420688682967
9981440 41 18410012109641968211

> <PUBCHEM_SHAPE_MULTIPOLES>
428.92
11.5
3.11
0.9
4.54
0.65
0.01
-3.92
-0.71
-3.29
0.19
0.51
-0.17
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.026

> <PUBCHEM_SHAPE_VOLUME>
251.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$