43226
  -OEChem-04262416443D

 34 36  0     1  0  0  0  0  0999 V2000
    0.8804    2.5939    1.5872 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5275   -0.6297   -0.7865 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    0.0518    2.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -3.1365   -1.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619   -2.6216    0.6689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -0.0751    0.5812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1550   -0.2136    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    1.2514    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -1.3067    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    0.3739   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044   -0.9301    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    2.4422    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    1.1008   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -2.0682   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -1.5692    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096    0.2447   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -1.0591    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    3.6023    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    2.2609   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -0.4718   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    3.5116   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -3.3520   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    0.9157   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -1.4138    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    0.1744   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    0.5322    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -1.9003   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -0.9796    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    0.7028   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -1.6233    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989    4.5846    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    2.1920   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960    4.4147   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -4.2034   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 24  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43226

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
7
9
5
4
12
2
8
11
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 0.16
15 0.16
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 -0.15
22 0.47
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.62
5 -0.62
6 0.71
7 -0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0000A8DA00000001

> <PUBCHEM_MMFF94_ENERGY>
89.8786

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15043637242282964858
11578080 2 18130219488173329281
11640471 11 17823145514757772052
11833330 49 18335414707503481957
12035758 1 18342174479796005217
12054548 360 18337955726193765581
121448 382 17983560932081008129
12553582 1 18265329684702858554
12643181 29 17906745700904221614
12714826 92 18413393150435387258
12788726 201 18260544515545901275
13140716 1 18339920519112733345
13149001 5 18198036184248087213
13583140 156 17845634981917650242
13681431 1 17834113430553790371
14790565 3 18339648815657041521
15490181 8 17690002236760512171
15906896 17 18187653440206953635
16752209 62 18337379466031361318
16945 1 18261954037828413889
17492 54 18115578236998635477
1813 80 18053405441172346134
20600515 1 17843710934424524063
20602899 9 17986109600192305578
20645476 183 18190738626879512860
20691752 17 17975407237348801402
20905425 154 18196653114990624628
21330990 113 17983048611665938803
21524375 3 17825672144769693140
22182313 1 18124858290966745577
2255824 54 17474956900715839423
22907989 373 18339373988940591188
23419403 2 17631718503993441720
23557571 272 18270947034174816520
23559900 14 18199461075078658634
23598288 3 18261671467809421682
25222932 49 15894659324129210965
2748010 2 18196914777003246969
298252 57 18044934567405298616
3091708 16 9275991897580564105
352729 6 17979070479417024851
394222 165 17319571280389734608
4409770 3 18410855421637279119
474 4 17470728806044924201
497634 4 17558581156074156188
5845 1 15161792698933861218
6138700 20 16755213840664424678
70251023 43 18263935495685044794
7164475 11 18335710472485044942
7364860 26 17480307107174594643
81228 2 18337662113892411491
9981440 41 17906449922751822600

> <PUBCHEM_SHAPE_MULTIPOLES>
440.66
6.15
4.41
1.43
9.84
0.18
-0.27
1.1
2
-5.99
0.42
0.07
-0.24
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
960.907

> <PUBCHEM_SHAPE_VOLUME>
240.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$