68463588
  -OEChem-04192409493D

 35 36  0     1  0  0  0  0  0999 V2000
    2.4120    3.4528    1.0199 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    3.0183   -0.0335 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -3.2184   -0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -1.6033   -1.4658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157   -1.1634    0.6086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6591   -0.6680    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -0.0611    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -1.8440    1.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -2.1549   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -0.0907   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -0.3780   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -2.4637    1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    1.1201    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620    0.4251   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    0.4458   -1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    1.9727    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742    1.6381   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    1.5726    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    0.0877    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266   -1.4940    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231   -1.1280    2.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -2.6362    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.8595   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    0.7218   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -2.0321   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -3.2540    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -2.9306    2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -1.7256    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    1.3723    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295   -0.4082   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    0.7399   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    0.1851   -2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951    2.3075   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    1.8617    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    1.2922    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68463588

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
11 0.12
13 -0.15
15 -0.15
16 0.18
17 -0.15
18 0.29
2 -0.29
25 0.37
29 0.15
3 -0.57
32 0.15
33 0.15
4 -0.55
5 0.2
7 -0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 3 acceptor
1 4 donor
5 4 5 7 9 11 rings
6 7 11 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0414ABE400000001

> <PUBCHEM_MMFF94_ENERGY>
43.7479

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.46

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17825122427626439125
104564 63 16035207391578448029
10498660 4 18411694418388372333
11221954 11 18053384576216168057
11725454 13 17486187196887241752
12035759 4 17401793829567148798
12423570 1 15322768567019964315
12725867 57 17551503349905960775
13132413 78 17610893496175946384
13134695 92 17829299437998260679
13294875 104 18408878534338007544
13464514 151 18192164701918752028
14614273 12 16909202093479821340
14817 1 12387880082094183814
14955137 171 18265893545020398866
15238133 3 16888650619313767065
15490181 7 18338521966065820435
16945 1 18200047238538997966
17093844 170 16033793419472452565
17980427 23 17838016400764598953
20559304 39 18051971425154814009
20600515 1 17538279540712539171
20671657 1 18335693914974551417
21524375 3 18335422395637223725
22112679 90 16820259870336145530
23402539 116 17187552283714194766
23419403 2 17035071658770609867
23557571 272 17618228742125350964
23559900 14 18058749008682605644
238 59 18411982438652460237
25 1 18267887032742146333
2748010 2 17553788521821186556
539174 4 17463085280592224224
5845 1 17185559470391067471
5895379 119 17485081891317031993
5939293 188 18052249597017207641
6442390 28 18043841820899588307
7364860 26 18194962946416566893
81228 2 17616260611905303755

> <PUBCHEM_SHAPE_MULTIPOLES>
363.32
4.72
3.95
1.6
4.93
0.86
-0.16
4.47
0.45
-1.07
-1.09
-0.97
-0.68
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.177

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$