70685922
  -OEChem-04232422173D

 39 41  0     0  0  0  0  0  0999 V2000
   -1.5027    2.5647   -0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -2.6576    0.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    1.7409   -0.4667 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    0.8069   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -0.5143   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    0.4531   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -0.9085    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    1.3665   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -1.4569    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534    3.1033   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -1.0543   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    3.7717    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    0.9626   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -1.7655    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170   -1.4904   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -1.1339    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317    0.1075    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6189   -1.2551    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764    3.1004    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -2.0060   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -1.6494    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233   -2.0856   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    1.3836   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    3.1694    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    3.6964   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981    4.8216    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    3.7662   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    2.0216   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   -2.8320    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763   -1.4353   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -0.7978    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8426    0.5047    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638   -1.9205    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    3.0542    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    3.6719    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364    2.0842    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -2.3456   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907   -1.7110    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -2.4869   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70685922

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.37
11 0.03
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.4
28 0.15
29 0.15
3 -0.87
30 0.15
31 0.15
32 0.15
33 0.15
37 0.15
38 0.15
39 0.15
4 0.11
5 -0.01
6 0.09
7 0.09
8 0.47
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
6 11 15 16 20 21 22 rings
6 4 5 6 7 8 9 rings
6 6 7 13 14 17 18 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>
3

> <PUBCHEM_CONFORMER_ID>
043694E200000001

> <PUBCHEM_MMFF94_ENERGY>
69.2586

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.617

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18265335195224396773
1100329 8 18124602981205654641
11680986 33 18262525921635349907
12236239 1 17386295264228985926
12422481 6 18194653039173569760
12553582 1 18263929843518366219
12592029 89 18120937462614451056
12741549 16 17344894236226915698
12788726 201 18046074752879971162
12839892 36 17834945743649800136
13140716 1 18408891741662993321
138480 1 18410576184359725788
14787075 74 18113340804219345874
14790565 3 17330563042267082220
14955137 171 17978261307899900161
15006816 218 18266740383959326144
15042514 8 17976255734124278890
15420108 30 17985539207250282582
15475509 35 17167861972128395163
15475509 8 17698189277914295701
15536298 74 18411420652381624217
16945 1 18264488386940752479
17492 89 18267867362251652487
17804303 29 18335424530573592871
1813 80 18271532983330006542
20028762 73 16828980689740918711
20510252 161 18051130289979538322
20600515 1 18124021335470207096
20691752 17 17458058300629291961
20739085 24 18190486959624884241
20905425 154 18410863170212130788
21029758 11 18339079276832501717
21033648 29 17416667069269113283
21267235 1 18335994086508897595
22182313 1 18041263453221320829
2297311 6 18196098746687776862
2334 1 18264211477551077311
23352939 185 18200888305189716048
23366157 5 18114464577521485892
23402539 116 18268421352412300911
23419403 2 18042380535164386748
23557571 272 18126287437577514726
23559900 14 18413669106130884306
2748010 2 18334296517658735901
335352 9 18336829676706600125
3411729 13 18337105795390081312
350125 39 18408890611902601485
352729 6 16965751651459791693
3886686 26 16460489744855104138
43471831 8 17904761429262976304
5104073 3 18337403733672452131
58807428 26 17906442578500404864
59755656 215 18264771132922250148
6138700 20 18338525252755246516
621550 5 17415569718642746302
7364860 26 18341054124322883860
77492 1 17241901882446914110
81228 2 17911251520063163152
8863177 126 17751102382307604579
9709674 26 18264210377897434067
9841814 1 18334294262394866778
9981440 41 17762334017157894049

> <PUBCHEM_SHAPE_MULTIPOLES>
436.03
8.13
4.04
0.96
4.51
3.98
0.01
-3.13
-0.85
-4.24
-0.15
-0.87
-0.27
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
956.043

> <PUBCHEM_SHAPE_VOLUME>
235

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$