43189603
  -OEChem-04182403573D

 26 27  0     1  0  0  0  0  0999 V2000
   -3.5984   -2.7499   -0.1896 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    2.5645   -0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    2.2124    0.2013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -0.3513    0.2829 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    0.3478   -0.5593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7219   -0.0082   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    1.1268    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    1.8452   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -1.2175   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412    1.1091    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -0.3391   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -1.2628   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -0.1097    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -1.0439    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832   -2.1233    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    0.2218   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734   -1.3261    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    3.1429    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   -2.1008   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    1.9992    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    0.6852   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -0.8055   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -0.1555    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -0.6422    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -2.5856    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -2.5630   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  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
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43189603

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.15
11 0.41
12 0.18
13 -0.15
14 -0.29
15 -0.3
17 0.36
18 0.37
19 0.15
2 -0.57
20 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.55
4 -0.9
5 0.47
6 -0.14
7 0.12
8 0.57
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
5 3 5 6 7 8 rings
6 6 7 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0293056300000001

> <PUBCHEM_MMFF94_ENERGY>
33.9069

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.609

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18409165476744990186
11578080 2 17822274787385019476
11769659 78 18337953492884358319
11806522 49 18263641925969171398
12553582 1 18261665983178317666
13140716 1 18342462555889718001
14178342 30 18059309659979086483
14965852 173 18412265051494401747
15342168 16 10159713399307632923
15375462 189 18186522077143843666
15442244 35 18411704313385977217
15536298 74 18270684285129149328
16945 1 18269852947022247733
17804303 29 18272091552490456936
1813 80 17605289401769292270
18186145 218 12613043781526467990
19422 9 18335707152085064486
20281475 54 18408605876850027774
20291156 8 18335700520782263994
20645477 70 18118953939775778039
20871998 184 18201715094514703830
20871998 22 18338793532531548792
21501502 16 18268439095243615941
21501925 9 18268985552110923625
21650355 55 18340200778766725200
2297311 6 18199197192071812134
232386 152 18409174298444091286
23366157 5 18114746070021216916
23402539 116 18129934582245443437
23463225 33 18411985796762731533
23552423 10 18120381109925909965
23559900 14 18341043035191936448
2748010 2 18341050834599565837
335352 9 18410856530355734213
43471831 8 17907294712764918472
5104073 3 18342460365102768387
5493415 88 18411978091575480729
5902787 121 18410011048383729034
7364860 26 18197780105671265728

> <PUBCHEM_SHAPE_MULTIPOLES>
294.73
7.41
2.8
0.72
5.94
0
0
6.4
-1.03
-0.33
0.09
0.01
0.02
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.472

> <PUBCHEM_SHAPE_VOLUME>
168.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$