2795
  -OEChem-09042101313D

 40 41  0     1  0  0  0  0  0999 V2000
   -0.3334    0.3067   -2.2885 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -0.3896    2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -2.0394    0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -0.3065    0.7245 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9269   -1.3319    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -1.0367    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267    1.1138    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755   -0.6436    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    1.4388   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109    2.0122    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750    0.1425    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -1.7153   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -2.0997   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.7465    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    2.7384   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    3.3120    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -0.1637    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -2.0213   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    3.6750   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -1.2454   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -1.4053   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -2.3276    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -1.0575    1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -0.0343    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032   -1.2421    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    1.7741    2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    0.9830    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -2.3614   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692   -2.6772   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -1.1090   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -2.6435   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.7183    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -0.7881    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321   -2.5347    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    3.0372   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    4.0415    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076    0.4394    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457   -2.8653   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180    4.6869   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2001   -1.4844   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2795

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
12
18
13
22
8
9
23
11
16
17
19
14
21
7
24
2
10
4
15
3
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.27
14 0.27
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
25 0.4
26 0.15
27 0.15
28 0.15
3 -0.81
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.57
40 0.15
6 0.27
7 -0.14
8 -0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 2 donor
1 3 cation
6 7 9 10 15 16 19 rings
6 8 11 12 17 18 20 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>
00000AEB00000001

> <PUBCHEM_MMFF94_ENERGY>
75.0539

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15980064851577615503
11578080 2 18040983034295128628
11582403 64 15549930821935251656
12173636 292 17476077921977456300
12788726 201 18116995473206163058
13004483 165 18267018349805396242
13132413 78 18339931419887553125
13134695 92 18335703866371727765
13149001 5 17895768420438133938
133893 2 18117283763963149443
13681431 1 18337122253567115566
14142880 1 17463416014849487188
14181834 199 18339645671196596614
14251757 17 15936990624650356694
14910302 57 17699301971219261886
14955137 171 18124063198453047011
15852999 172 17393034458494014401
16945 1 18190183575344497009
17357779 13 18268125605364169637
17980427 23 17561082488818238425
17980427 26 17769645730807364605
1813 80 18339371785406408302
20600515 1 18059586728044668047
21041028 32 18189354410839642233
21304303 282 16891966797938149388
21330990 113 17911530787326476259
21339142 36 18263914454439444238
21524375 3 17177978810317260025
22112679 90 18051447026321517252
22907989 373 17905338329512626038
23402539 116 18261952934470588522
23419403 2 18189871232654374564
23557571 272 18339362938512295814
23559900 14 18199454640653569035
25222932 49 14395278729165798047
305870 269 17978511163185270669
312423 11 18199478834552474531
4409770 3 17902779774296779575
497634 4 17630900309410040658
576247 118 18266157496661721734
6442390 28 17189827744360419064
6992083 37 18199481982261868747
7364860 26 18197496431544244355
81228 2 18048334261917054362
84936 31 18054776545177799670
9981440 41 17546440545615942073

> <PUBCHEM_SHAPE_MULTIPOLES>
402.61
5.9
3.78
1.63
0.88
3.42
0.42
-6.32
-0.27
-3.1
0.6
-0.19
0.36
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.76

> <PUBCHEM_SHAPE_VOLUME>
228.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$