9555281
  -OEChem-04252411523D

 36 38  0     0  0  0  0  0  0999 V2000
   -6.5996    0.8623   -0.2187 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831   -1.0078   -1.2352 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688   -0.9497    0.9368 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070    0.7177    0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    1.9788    0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -1.5607    0.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940   -0.8003    0.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -1.6446    0.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    0.3288    0.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6050    0.0515   -0.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -0.2287    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    0.4630    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    0.4827    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    1.8171    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -0.2934    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    1.5781   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601    0.0312   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    1.3388   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -0.9937   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -2.1866    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178   -0.2577   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -0.3254   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929   -0.8198   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0218    1.4185    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    2.6956    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    2.6079   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    2.1813   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -2.0343   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -3.2704    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310   -1.3246   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5918   -0.6754   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766   -1.8724   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997   -0.6137   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145    2.0574   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0924    1.4745    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892    1.8217    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  2  0  0  0  0
  6 20  1  0  0  0  0
  7 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  2  0  0  0  0
  9 15  1  0  0  0  0
  9 22  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9555281

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
4
5
2
3
9
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.34
10 -0.79
11 0.11
13 0.29
14 0.14
15 0.49
16 -0.15
17 -0.14
18 -0.15
19 0.16
2 -0.34
20 0.47
21 1.16
22 0.44
23 0.37
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.06
4 0.59
5 -0.71
6 -0.57
7 -0.62
8 -0.62
9 -0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
3 4 6 11 cation
3 4 7 13 cation
3 6 8 20 cation
3 9 10 22 cation
5 4 5 11 12 14 rings
6 6 8 11 12 15 20 rings
6 7 13 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0091CD5100000001

> <PUBCHEM_MMFF94_ENERGY>
54.6294

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.395

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18049722919602033272
10906281 52 18335719216357925379
10968037 39 18408322190170796959
11315181 36 18131917070324331337
11524674 6 15769773571961802119
11578080 2 17170099344672075124
11963148 33 18334851740408141458
12011746 2 18409729564817129306
12236239 1 17775003500924476193
12516196 113 18273494572288066008
12838862 33 18337934758063089193
13288520 33 18342457041462972005
13533116 47 12247413263643727092
13862211 1 18410289190813990746
14123256 10 18333450941498052878
15196674 1 18337951169338797179
15849732 13 18334296487652026524
16087824 20 18338235935321779533
18608769 82 18261680380304443315
18681886 176 18271236213790047696
200 152 18272927224852252625
20612939 158 18041285460375548836
21049683 271 18262242217233951013
21267235 1 18411705400271088065
21344244 181 17632308843903493030
21521721 280 18201159944643885352
23035841 295 17846779602800634022
23402539 116 18413386536744537566
23559900 14 18337948016922921153
3004659 81 18259982686505012792
335352 9 18410854382724367111
34797466 226 17418099841069818724
350125 39 18410291406716837745
3545911 37 18410292510232853795
4073 2 18041003959322982066
4325135 7 18333452028140622814
4340502 62 16370441155668002410
4463277 17 18411418414688014152
5104073 3 18339074866138414401
5207 217 18187086165595784018
5486654 2 18408888443144141782
59755656 215 18409730647249361590

> <PUBCHEM_SHAPE_MULTIPOLES>
437.22
18.31
1.81
0.72
7.91
0.03
-0.06
-0.92
-3.44
0.39
0.1
-0.11
-0.11
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
956.422

> <PUBCHEM_SHAPE_VOLUME>
238.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$