67475004
  -OEChem-04182411423D

 24 25  0     0  0  0  0  0  0999 V2000
   -4.8420   -0.1774   -0.3849 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    1.8203    0.9791 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    0.7171   -0.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -0.2968   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -0.3362    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -1.3916    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889    0.7091   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    0.7603    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -1.3156   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178   -0.2973    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174   -1.3640    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    0.7989    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -1.2770   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -0.2197   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    1.8697   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -2.2204    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    1.5616    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -2.1457   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006   -0.2645    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522   -2.1719    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214   -2.0771   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    1.5295   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035    2.5800   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    2.4004   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67475004

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
6
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 0.19
13 -0.15
14 0.18
15 0.14
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.19
20 0.15
21 0.15
3 -0.62
5 0.31
6 -0.15
7 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0405963C00000001

> <PUBCHEM_MMFF94_ENERGY>
39.5483

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18261111859635539564
11471102 20 18040432188002119118
12236239 1 18411133632501992090
13296908 3 15647055953920049418
13538477 17 18341604966610653471
13581323 91 17988915652534580187
13760787 19 18336826493392463807
13760787 5 18410851067078335647
14144814 61 18412261718399456434
15279307 12 18410569600196265326
15342168 16 17387139865051882484
15442244 35 18266175024718805210
15669948 3 18131064982592249127
15775835 57 18410298025192544340
16752209 62 17989198235971516951
16945 1 17846773023095378783
1813 80 18044656387481348090
18186145 218 18114180830797115454
19026448 4 17095520686921193063
19422 9 18410855447306868850
200 152 18336256895151161607
20279233 1 15864069866560519026
20510252 161 17632578210849586569
20559304 39 18342171150990648010
20612939 158 18113623387434619740
20645476 183 18338234989520899015
20645477 70 17895465943145120426
21267235 1 18411706473686260634
2255824 54 18187081733390456010
22854114 111 18259985981150785856
23048698 100 18260265248086908571
23366157 5 18053113826173657607
23402539 116 17917698098913723079
23402655 69 18407755936923438012
23463225 33 18339920416044223230
23557571 272 17346880044362917360
23559900 14 17632577180242129324
23598291 2 18337959974026996212
474 4 17968944226860734772
5104073 3 18334293188473584753
537710 114 18342455958761863865
57096353 35 18339919441060098422
7364860 26 18413387618965844342
77492 1 18410852161783331962
9981440 41 17617371132125753152

> <PUBCHEM_SHAPE_MULTIPOLES>
298.31
8.24
1.66
0.94
2.01
0.25
0
1.52
0.65
-0.82
-0.03
0.04
0.06
-1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.202

> <PUBCHEM_SHAPE_VOLUME>
168.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$