NMPC 1471-scoparon (8417)
  -OEChem-12162310593D

 25 26  0     0  0  0  0  0  0999 V2000
   -2.0922    1.1070    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -1.2036   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    1.4973    0.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    0.9073    0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -0.8585   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288    0.4973    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -0.6350   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -1.4262   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.7237    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985    1.2980    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429   -1.6343   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359   -1.0493   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709    0.3847    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -1.7475    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    2.1392   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -2.4827   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    2.3535    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -2.6906   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489   -1.6218   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -2.1560    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -2.5556    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436   -0.9687    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    2.7110   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    2.8284   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    1.3986   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8417

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.15
11 -0.18
12 -0.14
13 0.71
14 0.28
15 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
3 -0.36
4 -0.57
5 0.03
6 0.08
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 1 5 6 11 12 13 rings
6 5 6 7 8 9 10 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>
000020E100000002

> <PUBCHEM_MMFF94_ENERGY>
66.9137

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18340764862327736194
10608611 8 18411697703542286325
10967382 1 18412826888777012725
10980938 120 18341897441077424982
11132069 177 18201151062171618267
11471102 20 18412540998932721997
12251169 10 18339919320806431386
12644460 14 18260556614885174192
12932764 1 17385995153051132551
13140716 1 18412542111018203907
13380535 21 18339369672287325055
14144814 61 18342739654183756659
14325111 11 18412826914879236297
14897335 6 18341328984823033885
15196674 1 18412545427291878383
15219456 202 18409735092471616347
15442244 35 18339360764641288728
15536298 74 18343864433410018560
15669948 3 17987513878451983039
15775835 57 18341337785395724173
16945 1 18269280053749953263
18186145 218 18186235130241745031
19422 9 18410574011201102611
20645477 70 18411417302291634119
21267235 1 18412553119040709615
21501502 16 18340483460534287463
21501925 9 18340756096563359018
2255824 54 18259987076520609106
2334 1 18340768255357096614
23366157 5 18113335336773294710
23402539 116 17987221254172500085
23402655 69 18273206500900790005
23463225 33 18411134727676383098
23552423 10 18335699468298920554
23559900 14 18273217461435997566
2748010 2 18341333378600951591
474 4 17750520770103947172
5104073 3 18412266147059359155
53812653 166 18058444473055687744
57096353 35 18198338653245837727
63268167 104 18342744047914188673
7364860 26 18343021103833710148
8809292 202 18335707130663274483

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
6.48
2.12
0.75
2.04
0.09
0.01
0.65
-0.3
-1.54
0.09
-0.32
-0.02
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.629

> <PUBCHEM_SHAPE_VOLUME>
158.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
