776411
  -OEChem-04242416293D

 30 32  0     0  0  0  0  0  0999 V2000
    1.3018    2.9392    0.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -2.5123   -0.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -0.4188   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    0.0428    0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.8979    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692   -0.5468   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    0.7421    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    1.7323    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466   -0.3431    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -1.2990   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    1.0154    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -1.6768   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.9485    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   -0.7345   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -1.4851   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025   -0.1897   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467    1.3849   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5373   -0.4971    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    1.9491    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -2.6742   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234    1.9417    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530   -1.7954    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -2.3484   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840   -0.0785   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    1.4790   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    2.1336    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471    1.6280   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351   -1.2937    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0469   -0.9054   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1688    0.2822    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
776411

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.62
11 -0.15
12 -0.15
13 -0.15
14 -0.05
15 -0.15
16 -0.15
17 0.37
18 0.37
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.29
4 -0.84
5 0.12
6 0.12
7 0.09
8 0.47
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 cation
5 3 5 6 7 8 rings
5 3 5 9 10 11 rings
6 6 7 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000BD8DB00000001

> <PUBCHEM_MMFF94_ENERGY>
79.3915

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.81

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411418410551224422
11471102 20 18411134749014004636
11578080 2 16914524738875606019
12011746 2 18341618101000134670
12032990 46 18338801117559928982
12236239 1 17703792527014388875
12403259 226 18408880759358303349
12403259 415 18334851723802472941
12507560 14 18273496762531112468
12715332 25 18130785681138151935
13140716 1 18122618620435967224
13675066 3 18410854386697554825
13690532 89 18411700971753656459
13862211 1 18411132515615706063
14115302 16 18041571320534545366
14178342 30 17980458368461256626
15099037 51 18410575076205175679
15196674 1 18410292480157474685
15442244 35 18412827962619290961
15536298 74 18343300375059655336
16945 1 18339360880853383912
18186145 218 18343865532832053573
19591789 44 18265894666090888415
200 152 18060134328032880337
20028762 73 18202279251813839415
20510252 161 18200875059146857840
20645477 70 18341051830757821326
21029758 11 18343017774659510688
21267235 1 18411708651640777158
21279426 13 18192429663062597503
21501502 16 18123467447385739566
221357 26 18410002218421930077
221490 88 18263932205549919139
2334 1 17618785099382613272
23402539 116 18272359854681275134
23402655 69 18342454824626682349
23463225 33 18411138013679805438
23559900 14 18272366503907756232
2748010 2 18267018363006380564
3004659 81 18114748132016865142
335352 9 18411136930878594310
34934 24 18339918307768999946
4214541 1 18409730651834160769
465052 167 18411144653557248991
495365 180 17489013964003931986
5104073 3 18410292480495235137
537710 114 18410299112009109412
602551 16 16081945869990947083
69090 78 18341609334597681159
7364860 26 18269835479390462776
7832392 63 18269550701414817038
9709674 26 18337956812841876227
9981440 41 17404009817696185145
9999458 23 18040435537559606487

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
9.17
2.19
0.63
7.12
0.44
0.01
-0.93
-0.14
-0.84
0.02
0.11
0.02
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.119

> <PUBCHEM_SHAPE_VOLUME>
188.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$