15872156
  -OEChem-04252401423D

 28 29  0     0  0  0  0  0  0999 V2000
   -3.1797    0.9135   -0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    0.6825    0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -2.8096    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -0.8276    0.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001    1.3818   -0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -0.9937   -0.0550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    1.2545   -0.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -0.6191   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    0.6905   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.4468    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -1.6050    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    0.4089   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -2.1004    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    2.8164   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837   -1.8292   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    2.1895    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -2.6922   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -2.6249    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851   -1.9532    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    3.1891   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    3.0950   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    3.2550    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509   -1.6248   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -1.5585    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -2.8923   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    2.9682   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    2.2407    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642    2.3772    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15872156

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.69
11 0.62
12 0.66
13 0.3
14 0.3
15 0.3
16 0.28
2 -0.57
3 -0.57
4 -0.47
5 -0.47
6 -0.42
7 -0.62
8 0.12
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00F2309C00000001

> <PUBCHEM_MMFF94_ENERGY>
51.7706

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.41

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340203102154316568
10967382 1 18266458702586340757
11471102 20 18265609880021518293
13140716 1 18265610992212319866
13380535 21 18408895018032040854
13380535 76 18411697681745508183
13897977 150 18410007719731275245
14178342 30 18339063969706105224
14325111 11 18410855442985248373
14648413 74 18409732867383164480
14790565 3 17835257653266430044
15442244 35 18339078181441735362
15775835 57 18334581217528313629
16945 1 18266459995519371798
17990270 104 18410573998289813978
193761 8 18338236084373217815
20510252 161 18199471141595887801
20511035 2 18201709661169993046
21501502 16 18409727361229939542
2334 1 18410291402215888758
23402539 116 18198050581241967479
23463225 33 18264204699670957402
23552423 10 18335983180758225326
23558518 356 18189054372676434121
23559900 14 18342465859637583484
25 1 18264206898762687373
2748010 2 18410575041845567230
335352 9 18050567348363006759
350125 39 18337678623720719425
528886 8 18410849928226219384
53812653 166 18341608222480603056
7364860 26 18341332305296840900
7832392 63 18340205189434192588

> <PUBCHEM_SHAPE_MULTIPOLES>
291.74
5.19
3.03
0.59
0.64
0.02
0.01
-1.13
0.23
0.19
0.09
0.05
-0.03
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.956

> <PUBCHEM_SHAPE_VOLUME>
161.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$