646447
  -OEChem-04252401483D

 29 32  0     0  0  0  0  0  0999 V2000
   -0.5904   -2.1718   -0.0034 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -1.5535    0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    1.5074    0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.1701   -0.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -2.2081   -0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410    2.5056   -0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    1.5952    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    0.5456   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    0.7939    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -0.8178    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -0.5681    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    0.2483    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    1.2340    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -1.0875    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    0.3480    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -0.8999   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255   -0.9691   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.3277   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    2.4477   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    1.9370    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    0.5587   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7478    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826   -1.0489    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -1.6221   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    2.2921    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -2.2236   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -3.0712   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818    3.4058    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489    2.4331   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  2  0  0  0  0
  4 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
646447

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 0.14
11 0.17
13 -0.15
14 0.3
15 0.26
16 0.04
17 0.41
18 0.72
2 -0.57
25 0.15
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.57
4 -0.62
5 -0.9
6 -0.9
7 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 5 donor
1 6 donor
4 3 4 6 18 cation
5 1 12 14 15 16 rings
5 7 8 9 10 11 rings
6 2 9 11 12 13 14 rings
6 3 4 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0009DD2F00000001

> <PUBCHEM_MMFF94_ENERGY>
50.4149

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.849

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18186798059116066301
10062212 137 18339632378341757538
10411042 1 17545884188437936362
10608611 8 18411979174018268936
10616163 171 18411702105636039871
10646746 165 18412263934908575212
10967382 1 18266740177578856186
1100329 8 16900465940968682696
11132069 177 18410289194581450272
12107183 9 17903067833484833082
12173636 292 18411414020725233805
12390115 104 18270982170922781545
12403259 226 18270112556051468185
12403259 415 18202281441903521712
13140716 1 18264487295465327531
13380535 76 18411419505509642966
13675066 3 18131627898581330314
14144814 61 18410009948782339642
15042514 8 18122348136318198027
15196674 1 18410573989889556074
15442244 35 18265893558284666834
15536298 74 18413952784927036198
16945 1 18267300026560718970
17492 89 18410855460319137706
17804303 29 18341053007610164396
18186145 218 18202293484875521472
200 152 18060696217192754607
20510252 161 18343304798860172313
20645477 56 18336549313910517685
20645477 70 17203061720506192414
21267235 1 18410301336443725798
21421861 104 17534618214579044194
21501502 16 18408599240814468451
221490 88 18338241569421053314
23366157 5 17969788475676426722
23402539 116 18340761623959207942
23402655 69 18341891861915076564
23463225 33 18407758127741737622
23557571 272 18272379688708223277
23559900 14 18199749142419004198
2748010 2 18411142402777796383
3004659 81 18262245426934978574
335352 9 18266740173801003374
350125 39 18410859897330863361
3545911 37 18411702058522988989
4214541 1 18410856551176695876
474 4 17024596822726875284
4990 188 18130516275319762300
5104073 3 18410291411005985554
559249 180 18337387150513882890
633830 44 18410853235662351942
69090 78 18342454880667193230
7364860 26 18124313805151855606
77779 3 18410576193128670652
9709674 26 18411706512541614870

> <PUBCHEM_SHAPE_MULTIPOLES>
349.38
8.85
2.27
0.61
2.96
0.02
0
1.91
-0.28
-1.81
0.01
0.09
-0.01
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.15

> <PUBCHEM_SHAPE_VOLUME>
189.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$