2015
  -OEChem-09292107583D

 24 26  0     0  0  0  0  0  0999 V2000
    0.0000    2.5172   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5326   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    0.5344   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    0.5344   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -0.8698   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.8697   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2931   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    1.2111    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    1.2111    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361   -1.5858   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361   -1.5857   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    0.4828    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    0.4828    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584   -0.9115    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -0.9116    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5442   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    2.2963    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    2.2964    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -2.6730   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -2.6730   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.0025    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    1.0026    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873   -1.4747    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -1.4748    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2015

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.4
17 0.15
18 0.15
19 0.15
2 -0.6
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.09
4 0.09
5 0.1
6 0.1
7 0.4
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
6 2 3 4 5 6 7 rings
6 3 5 8 10 12 14 rings
6 4 6 9 11 13 15 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>
3

> <PUBCHEM_CONFORMER_ID>
000007DF00000001

> <PUBCHEM_MMFF94_ENERGY>
51.268

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.492

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410570686616886112
10618630 7 18409730647101239748
10967382 1 18410574002389511494
11132069 177 18411694387605689056
11471102 20 18410569591431588502
11806522 49 18338231699618076439
12032990 46 18410579482709784903
12382932 28 18412826867302228392
13140716 1 18410575041718733138
13221675 6 18410573985151620034
13296908 3 18410575088963509355
13380535 76 18410855460128629511
14144814 61 18410856559676777955
14325111 11 18410573989457058880
15196674 1 18410855464423168071
15375462 189 18186802439592142931
15442244 35 18194682562377620586
15536298 74 18343019999758115714
16945 1 18410575084663176356
18186145 218 17894628141012074934
18522853 276 18413388748035607305
193761 8 17690279309343081135
200 152 18059847394601142663
20201158 50 18409730655459312555
20510252 161 18272651195039823657
20645477 70 18412540977358061703
21029758 11 18342450457162108137
21267235 1 18410865360028227299
21501502 16 18410857654861737794
221490 88 18263651838453354658
2334 1 18410293644046249542
23402539 116 18343291561602362254
23402655 69 18412821361386361069
23463225 33 18409449180619511620
23559900 14 18341046303751836262
2748010 2 18411417314875511262
3312278 4 18410577283691635345
335352 9 18050568443426550007
34934 24 18411128143306895498
5104073 3 18410573985151471618
528886 8 18411414012056229674
537710 114 18410017653795679428
53812653 166 18270959145602867408
69090 78 18343015593148310271
7364860 26 18197497543788358344
8809292 202 18261116291630605499
9709674 26 18411423920657148886

> <PUBCHEM_SHAPE_MULTIPOLES>
297.84
6.46
2
0.6
0
0.36
0
-0.96
0.01
0
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
669.894

> <PUBCHEM_SHAPE_VOLUME>
155

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$