127012097
  -OEChem-12282221023D

 27 28  0     1  0  0  0  0  0999 V2000
   -1.8010   -0.4653   -0.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652   -0.1379   -0.0360 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.3285   -0.5559    0.3190 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1845    0.5848   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.7977   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    1.2986    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -0.8571    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240   -1.9007   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -0.3722    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    0.1671    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    0.4213    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    0.0196   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527   -0.5908    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    0.3712   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    0.7704    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    2.6230    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    2.1549   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    1.4996    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    1.8117   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -1.9256    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -0.7686    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -1.9200   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -2.7181    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825   -2.1077   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    0.3547    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    0.8446    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    0.0131   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
127012097

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.28
10 -0.15
11 -0.15
12 -0.01
2 -0.81
25 0.15
26 0.15
27 0.15
3 0.27
6 0.27
7 0.45
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
5 1 9 10 11 12 rings
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
07920D0100000001

> <PUBCHEM_MMFF94_ENERGY>
9.7787

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260825952162831066
10608611 8 18113335344778063253
10857977 72 15936414463709679299
10922523 26 18200314290825598629
11031198 65 18335149729701643308
11471102 20 18407759227047650124
124424 183 17530951493466003960
12932764 1 17346599694340460611
13380535 21 18189350115487139610
14144814 61 18272090491385589075
14325111 11 18334859445757564499
15775835 57 18343023323846791461
16945 1 18410858780496701288
17844478 74 17603875498334864985
18186145 218 18186803552025536995
19422 9 18273498966208213267
20201158 50 18334575737477007130
20279233 1 17458341948627423859
20645464 45 17458622349983545369
20645476 183 17846214501031687703
20645477 70 18410571747568981375
20653085 51 18335416829760534601
20715346 28 17676493873230358971
20871998 22 18126287429066948070
22802520 49 17823410487916042396
23402655 69 18412541003206824253
25 1 18334581273742638104
2748010 2 17977115883219675944
3248919 1 18341608235075341619
63268167 104 18411982468179011905
74978 22 18412547630008948419
77492 1 17846782896940186859
8030462 33 17918276480009496379
81228 2 15227610646231458379
9939556 21 18273491286606234639

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
6.01
1.51
0.95
1.83
0.04
0.04
0.24
0.71
-1.67
0.08
0.63
-0.05
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.916

> <PUBCHEM_SHAPE_VOLUME>
139.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$