1530
  -OEChem-04162405363D

 29 31  0     0  0  0  0  0  0999 V2000
   -2.7071    0.9881   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -1.1677   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -2.0590    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0061    0.4917   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -0.3480    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    0.6902    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200    0.0669   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -0.0602    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    2.4280    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -1.6632    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    0.0792   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.0793    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069    0.3571   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    0.3575    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    0.4963   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    1.7323    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    2.9070    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    2.7223   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    2.7212    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -2.4913    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -0.0260   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -0.0257    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708    1.4715   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7771   -0.1685   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389    0.4652   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403    0.4659    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549    0.7128   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1530

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.05
11 0.26
12 0.16
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.88
5 -0.15
6 0.48
8 -0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
4 1 2 4 9 cation
5 1 2 5 6 9 rings
6 10 13 14 15 16 17 rings
6 3 5 6 7 8 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000005FA00000001

> <PUBCHEM_MMFF94_ENERGY>
46.4336

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.575

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18340486647305614713
10608611 8 18201996672787030680
10646746 165 18342455928871185632
11132069 177 18412826897583231703
11471102 20 16200435788830881952
12173636 292 18339921520029900453
12236239 1 17748825237469229316
12390115 104 18057618572842041745
12403814 3 17458339741378185365
12788726 201 17390805714276726066
12916748 109 18411142432710614136
13140716 1 18193561288382359259
13538477 17 17895756326179135682
13583140 156 16660653980869583097
14739800 52 18192423290070563344
15042514 8 18265055910897915075
15342168 16 15142107537209632142
15375358 24 17917991702672413814
15536298 74 18340487751307180758
16945 1 18410575119334306983
18186145 218 17775570818806786218
200 152 15285352938029932505
20279233 1 17775571961579485614
20510252 161 18272090470048201729
20645477 56 18272090517192302992
20645477 70 16487265331265654620
21065201 7 18342738533503572234
23048698 100 16949999236083968008
23366157 5 17898013421382055082
23402539 116 18340760520411147239
23557571 272 18060425745563495245
23559900 14 18272940418986543950
3268164 11 18271514356194013669
4028521 119 18060419084122220009
4340502 62 16515691009763172595
474 4 16879923091339370700
495365 180 17274813641563635046
4990 188 17704357654041514782
5104073 3 18265902354699261299
5281201 14 17274831233580939344
573450 72 18260256447983762522
69090 78 17560796658190834375
7364860 26 18198903604760292966
77492 1 17676203602519374054
8272917 22 16805597019538584842

> <PUBCHEM_SHAPE_MULTIPOLES>
329.93
9.42
1.6
0.96
1.61
0.07
0
2.7
0
-1.69
0
1.28
0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.972

> <PUBCHEM_SHAPE_VOLUME>
174.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$