125558
  -OEChem-04162419353D

 24 26  0     0  0  0  0  0  0999 V2000
    2.8317    1.2064   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -1.2044   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    0.0047    0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -0.0021   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    1.2327    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -1.2364    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    0.7046    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.7070    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    1.4319    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -1.4327    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    0.6926    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709   -0.6919    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    0.0015   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -0.0044   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174    1.5223    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    2.0836   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -2.0875   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -1.5254    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    2.5146    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -2.5154    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022    0.8762   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428   -0.0085    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512    0.0018   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    0.0019    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
125558

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.08
12 0.08
13 0.56
19 0.15
2 -0.36
20 0.15
21 0.36
22 0.36
3 -0.99
4 0.27
5 0.14
6 0.14
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001EA7600000001

> <PUBCHEM_MMFF94_ENERGY>
28.6133

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409162199478909978
10219947 1 18411140233819110375
10608611 8 18409725162228029853
10967382 1 18410573993757248966
11132069 177 18412256255142929738
11471102 20 18410569583221462029
12032990 46 18410299094402030639
13380535 76 18410292514512380043
14144814 61 18410856538238858257
14325111 11 18410573980861959989
15536298 74 18343582941205972448
15775835 57 18341897423760360341
16945 1 18410575084663078931
17844478 74 17968100806926290317
18186145 218 18335420144915994725
18522853 276 18342173358213584464
193761 8 17690279309300792174
200 152 18131342012841933941
20201158 50 18410856551076475595
20645477 70 18339919316886186095
21267235 1 18411146817851377570
21501925 9 18337660941413955234
23402539 116 18201428169345774805
23402655 69 18341321211691916277
23463225 33 18408321056019907846
23552423 10 18261111919327166870
23559900 14 18342739655012081004
2748010 2 17042044040106626378
528886 8 18411414029220307051
53812653 166 18271801380199905280
63268167 104 18411983563369142745
69090 78 18271801341634902719
7364860 26 18272088301616893216
8809292 202 18260271879764769003

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
5.82
1.51
0.61
1.15
0
-0.01
-0.01
-0.07
-0.16
0.03
0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
559.169

> <PUBCHEM_SHAPE_VOLUME>
136.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$