254021
  -OEChem-04262406593D

 26 28  0     0  0  0  0  0  0999 V2000
   -0.8557    2.8950   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    2.7412    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342   -0.3914   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.7076    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -0.7943    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    0.5410   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    1.7826   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    1.6954    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -1.8452    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    0.6507   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -2.0211   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877    0.3158   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287   -0.4949   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198   -1.7423    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853   -2.0814   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354   -0.9135   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -2.8512    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    1.6272   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -2.9726   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    1.2220   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -2.6511    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -3.0466   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200   -0.9601   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752    0.5187   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035   -1.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
254021

> <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 0.1
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
3 -0.9
6 0.09
7 0.09
8 0.48
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 4 5 6 7 8 9 rings
6 4 6 10 11 14 15 rings
6 5 7 12 13 16 17 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>
5

> <PUBCHEM_CONFORMER_ID>
0003E04500000001

> <PUBCHEM_MMFF94_ENERGY>
60.0184

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.57

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17835492962272998106
10618630 7 18409449167724235646
10967382 1 18338517542249200038
11132069 177 18411975862656434674
11471102 20 18410007762580825375
11578080 2 17242144917708750516
11680986 33 18265054819943936899
116883 192 18341335470281569390
12032990 46 18410296886804775187
12553582 1 18411135822877427254
13140716 1 18266734877852957410
13221675 6 18410293609691948346
13583140 156 14260779530346799191
138480 1 18410575132103404684
14115302 16 17894925034842432550
14178342 30 17838602715118343657
14790565 3 17691414013939181752
15042514 8 17832987148537588610
15196674 1 18410573942201784679
15442244 35 18412547587343930289
15536298 74 18271526506445360560
16945 1 18410573976746269284
17357779 13 18263064570695628405
193761 8 18410856534060357572
19591789 44 16251673764402159463
200 152 18131624595809683951
20510252 161 18199465459322279280
20559304 39 18410013243201584150
20645477 70 18263918994446787847
21029758 11 18340761568583614141
21267235 1 18410865334342942982
21296965 67 18411417267620288891
21501502 16 18339369569266405092
221357 26 18265311986065226845
221490 88 18191593158021062771
22721475 48 18410859841142522762
2334 1 17978511158810967712
23402539 116 18270106920869844031
23463225 33 18411139159897983830
23557571 272 18129105516086706966
23559900 14 17693933000359567638
2748010 2 18122063366895043980
3091708 16 9139455668951646152
335352 9 18266741277264661629
34934 24 18339916103897051558
352729 6 17546442280597696724
5104073 3 18411136900782272714
54173680 148 17906453221407920610
7364860 26 18341331209895681096
7832392 63 18269552900348538239
81228 2 18194132827827273802
84936 182 17842559831613166113
8809292 202 18260270775784146051
9709674 26 18337956800067990947

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
6.21
2.79
0.6
2.15
1.34
0
-2.58
0
-0.72
0
-0.02
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.102

> <PUBCHEM_SHAPE_VOLUME>
172.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$