156588934
  -OEChem-04242409523D

 48 52  0     1  0  0  0  0  0999 V2000
   -3.9302   -0.4170   -1.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905   -0.3723    0.0996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049    1.0751    0.2625 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262   -2.1819    1.1756 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399   -0.3092    1.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    3.4908   -0.3848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028    0.2923    0.8948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9836   -0.8486    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2827   -1.0535    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6923    0.3639    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -0.1137    1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -0.2024   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -0.4334    1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -0.8672   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -0.8199   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -1.2771   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -1.1845   -2.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -1.3286   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -1.6453   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -1.5993   -2.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3198    2.3726   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -0.3336    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -2.4547    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -0.8972    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.9934   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    1.6500    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    0.9664    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460    2.9998   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419    4.1353   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    0.9431    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -1.7634    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053   -0.5390    2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -1.6421   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0427   -1.5684    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3365    0.3845   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2109    0.8481    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -0.7327    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    0.9395    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -1.2362    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    0.4551    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -1.1610   -2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -1.9723   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   -1.8891   -3.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -3.4275    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788   -2.8287    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    1.4867   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759    1.4513    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156    5.1423   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 45  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  2  0  0  0  0
  6 21  3  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  3  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156588934

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
34
33
31
23
29
11
10
26
32
30
7
3
24
20
21
28
9
12
5
16
25
14
27
6
1
4
17
13
8
22
19
15
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.36
11 0.3
12 0.57
13 0.14
14 -0.14
15 0.12
16 0.05
17 -0.15
18 -0.05
19 -0.15
2 -0.48
20 -0.15
21 0.68
23 -0.3
24 0.11
25 -0.15
26 0.07
27 0.16
28 -0.07
29 -0.18
3 -0.84
4 0.03
41 0.15
42 0.15
43 0.15
44 0.15
45 0.27
46 0.15
47 0.15
48 0.18
5 -0.57
6 -0.56
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 29 hydrophobe
1 3 cation
1 4 cation
1 4 donor
1 5 acceptor
1 6 acceptor
3 3 6 21 cation
5 2 11 13 14 15 rings
5 3 7 8 9 10 rings
5 4 18 22 23 24 rings
6 14 15 16 17 19 20 rings
6 5 22 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
09555B8600000002

> <PUBCHEM_MMFF94_ENERGY>
71.7257

> <PUBCHEM_FEATURE_SELFOVERLAP>
68.123

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272371971369774291
10498660 4 16773794822832320274
10554248 39 17488175985930461813
10670039 82 16988298486139114320
10674148 151 18269004232380422876
10763959 59 18200035028210654900
10794284 68 17551245389849426895
10906281 52 17774739601355056211
11479125 193 18049164663953909256
11796584 16 8718827596009584033
11991303 11 17846497071341565015
12236239 1 18131340930573965818
12342043 65 16733814278287111322
12422481 6 18336825299296837573
12633257 1 16154548839150492620
12788726 201 17632588132029524488
12975358 362 17842581564918551825
13073987 5 18259987042192396339
13673619 4 16806443605634273914
13782708 43 16444174336755183266
13911987 19 17489586749728041777
14705955 166 17458615671415661908
14739800 52 17824004391973488989
14840074 17 18059583524147180745
15131766 46 18267015253403196364
15324884 4 14403765731067459750
15342168 16 18337389461195368470
15348495 7 18040718047755421515
15475509 35 10809643518183299597
15575132 122 18273501190637776053
15685185 35 17833273395608775532
1601671 61 17346596365582836362
17844677 252 18335426725264776241
18222031 100 14851609877375747703
19319366 153 18271800233845018730
19377110 9 18411417358263566887
20505436 4 18272646896785499030
20511986 3 18130489904194386016
20567600 234 17749394826888254406
20715895 44 18055349141791850169
20771845 171 17918001550732153143
21033648 29 16805591577862409245
21136928 126 15236086699487309549
21136928 87 13720109509917112690
21315764 268 18115866304744922429
21344244 181 13038907754725932765
21641784 216 16845585175156720841
21792934 111 17385731275642292493
21814621 53 17822860745546245481
22122407 14 18408610266201687776
23559900 14 17912380735928092455
23569914 152 11668449906125359049
23569914 2 17539357259687564861
249057 25 18199445810079281750
2838139 119 18412258458651576484
312425 54 17458627761795391067
345986 75 12107772030755431742
34797466 226 18272381858099393207
3493558 16 18335428923967246049
38570 142 18266474277219509516
392239 28 17240482477233273565
397830 11 18114752632620254963
4058900 60 17988374675787150815
4144715 1 18263092041480520147
4258327 124 18202282537752957605
4340502 62 18260267451627386058
44880568 143 18127691527413038677
474 4 18337664330728733546
474113 269 12902086752674136185
5104073 3 17968377849428050387
5364581 5 18261680367503813857
57724786 102 18188488090540898532
7970288 3 9582703969501776436
9841814 1 13984957237519956182

> <PUBCHEM_SHAPE_MULTIPOLES>
566.03
16.9
3.18
1.76
9.04
3.76
0.89
11.54
-5.44
-3.45
0.94
0.24
-1.09
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1263.254

> <PUBCHEM_SHAPE_VOLUME>
299.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
