460747
  -OEChem-04192406483D

 24 25  0     0  0  0  0  0  0999 V2000
   -1.1366   -2.5627    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    1.6747   -0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    1.3509    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -0.4569   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    1.5332    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -1.3522   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    0.5690    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829    0.8465    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -0.6371    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234   -1.3418    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -0.7123   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    0.9553   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    2.7815    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -1.0102   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -1.6380   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    3.2336   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    3.0003    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    3.2600    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391   -2.1030    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705   -0.6516   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -0.6462    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -1.0708   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -2.2673   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -2.2772    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
460747

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.63
11 0.6
12 0.84
13 0.37
14 0.3
15 0.06
2 -0.57
3 -0.38
4 -0.42
5 -0.66
6 -0.66
7 -0.49
8 0.5
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000707CB00000001

> <PUBCHEM_MMFF94_ENERGY>
34.9333

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.564

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410289250410977645
10967382 1 18266740370868208736
11132069 177 18267580217600677578
12032990 46 18340210678772006342
13140716 1 18411423873697085737
13380535 21 18193850467981804880
13380535 76 18120930870066186336
13897977 150 18051128387114048653
14325111 11 18410573972335367877
14648413 74 18410012182292051096
15196674 1 18410575063225165700
15375462 189 17896601683069672610
15442244 35 18411418397407749330
15536298 74 18343020012611473040
16945 1 18338517572261197600
17990270 104 18411135853100148546
193761 8 18266740362299399136
19591789 44 16324862764632147040
19973954 147 18338236080178470800
20511035 2 18201992274634849004
21501502 16 18411703218000563685
2334 1 18410574011180016589
23402539 116 18126835019916430846
23463225 33 18409730659759327244
23552423 10 18191024701839855468
23559900 14 18269837520154088614
25 1 17829315892329539757
2748010 2 18409726257655453141
43471831 8 17832419070667243096
528886 8 18267016150739384099
7364860 26 18269837669886931248
74978 22 18410292527512910742
8809292 202 18334300824909884915

> <PUBCHEM_SHAPE_MULTIPOLES>
272.05
5.22
2.65
0.57
0.25
0.7
0
-1.1
0.02
-0.64
0
-0.02
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.999

> <PUBCHEM_SHAPE_VOLUME>
149

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$