70678511
  -OEChem-04262414543D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.3449   -2.3973   -0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438    1.5915    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3465    1.7368    0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    1.8985   -0.2334 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8711   -0.0794    0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -0.3216   -0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    1.6449    0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    0.6897    0.0431 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0072   -0.8341   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288   -0.4779   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -1.2058   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -1.3681   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437    0.5067   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -1.6696    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388   -1.1781   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    0.9998    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -0.6266   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063    0.1761    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433    1.0118   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -1.1646    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136    1.0674    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   -2.2886   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595   -2.4483   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    1.1916   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -2.7168    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714    0.4024    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    2.0595   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732   -1.8447    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456   -0.7586   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    2.6578    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  2  0  0  0  0
 12 23  1  0  0  0  0
 13 19  1  0  0  0  0
 13 24  1  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
70678511

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.03
11 -0.15
12 -0.18
13 -0.15
14 -0.15
15 0.62
16 0.62
17 -0.15
18 0.13
19 -0.15
2 -0.57
20 -0.15
21 0.69
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.57
30 0.37
4 -0.52
5 -0.52
6 -0.49
7 -0.49
8 0.91
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
6 6 7 10 15 16 21 rings
6 9 13 14 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
043677EF00000001

> <PUBCHEM_MMFF94_ENERGY>
71.3504

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.869

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113341911624777416
10354089 29 18113621175331309046
10411042 1 17979634864966442711
10595046 47 18410291432222709042
10730089 173 18343302569809107504
11315181 36 17894912983280075367
11578080 2 13613145196308706041
12107183 9 17688023120215387794
12236239 1 18408602578484079254
12403259 415 17846492686105576002
12596602 18 17822008722491756658
12616971 3 16443071620469582023
13167372 99 18409729539289944680
13685833 64 8862939489539503716
13785724 45 17906167348812947970
14341114 176 18409454647965426711
14933364 13 18412267233369598966
15188451 53 15864648279066165075
15196674 1 18410575080373392886
15778101 99 18413393120628786659
17980427 23 18334017220040573479
20281389 69 18260266317544574693
21033648 29 17988628740577542978
21065198 48 18335414664685957170
23272321 79 18410012160642985228
23402539 116 18411414037857922423
23402655 69 18342173371394034830
23559900 14 18343294890429103921
245318 6 17171821463771871396
300161 21 18334573525532043335
34797466 226 17775012313944114804
351380 180 18408323293618708874
3545911 37 18411138017484116854
4073 2 18041003976982957562
4214541 1 18410292510459759023
4325135 7 18412543228157950815
441001 317 18412826889088294651
465052 167 10737285736649682272
5104073 3 18334576823803332771
542803 24 18413668011004134974
59682541 35 18336554906268719491
59755656 520 17385722508437882650
67856867 119 18262521510498754444

> <PUBCHEM_SHAPE_MULTIPOLES>
387.88
16.68
2
0.62
5.53
0.05
0.01
-5.74
-0.91
-1.15
0.01
0.1
0.02
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.664

> <PUBCHEM_SHAPE_VOLUME>
210.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$