20195225
  -OEChem-04262407473D

 35 36  0     0  0  0  0  0  0999 V2000
    4.0063    0.3811    0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -2.1003    0.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    1.4373   -0.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -1.6490   -0.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6521   -1.9947    0.3720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    1.1389   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    2.2070    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    0.5828   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -0.1188   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    1.9795    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -0.4664   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    0.6302    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    3.6016    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    0.7357   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.4262    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549   -1.1299    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228   -0.1206   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024   -1.2827    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.8109   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   -1.5945   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    2.3711   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -0.9344   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    2.7656    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    3.6094    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    4.2970    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    3.9998   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    1.5177   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -0.5515    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154    0.0087   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -2.0591    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023   -2.7284    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870   -1.8862   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -2.5275   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -1.3126   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285   -0.8054   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 19  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20195225

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
8
4
12
9
6
1
11
10
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.14
11 0.44
12 0.56
13 0.14
14 -0.15
15 -0.15
16 0.1
17 -0.15
18 -0.15
19 0.72
2 -0.57
20 0.06
21 0.4
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.6
30 0.15
31 0.4
32 0.4
4 -0.66
5 -0.9
6 0.1
7 -0.14
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0134279900000003

> <PUBCHEM_MMFF94_ENERGY>
92.3946

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.81

> <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 18261390117228377355
11543360 7 16733278884421244270
11595378 159 15841561764112849403
11796584 16 17749658602336640419
12032990 46 18412265004223537204
12107183 9 18199202706851973225
12363563 72 18411707547311728358
12403259 118 11023525983327197286
12403259 226 18335413595660937797
12553582 1 18267034872602301010
12596602 18 16343414106852029251
13009979 54 17774457000469303064
13134695 92 18343012315782704621
13140716 1 18270681935544889280
13533116 47 18270405035361891955
13544592 145 18187640311177472013
13544653 18 18408889529079855653
13955234 65 18125160691340815881
14251764 30 17916604028904718142
14252887 29 18131069333805368372
14341114 328 14405171881099336566
14386348 63 18261391173958753387
14790565 3 17617377720252520452
14866123 147 17836084472903660705
15196674 1 18408885131323332495
15352361 1 18410291384898596691
15635459 17 18335139838312969427
1813 80 17845388694842864540
18222031 100 18131347484155723422
193927 3 18130514041388440934
19427546 20 18120666738574021532
19784866 34 10809346658638489503
200 152 18131346428068339997
20261772 1 17988638605780194846
20281475 54 18335709329596735709
20374829 77 18260263015046974895
20403669 9 18409732837487607567
20645477 70 18336261348726292457
20671657 53 18411986862231294369
20693207 138 18187362134234673509
21065201 7 17676194785030682185
21250096 35 18410290281150173355
21267235 1 18341619200638544702
221357 26 18335698347792231533
221490 88 18408325518258787341
2215653 11 18336256891209479759
23403322 49 18334012766201970415
23559900 14 18333725836495487701
2871803 45 18187363220624145523
3004659 81 17967814899617436474
312423 11 18200609045804537985
316301 35 18260263092066743123
3286 77 18409167736034658869
33824 294 18339358694577886896
3421961 26 18412823620370535536
465052 167 18273221897557011318
5104073 3 18343298132860225089
7970288 3 18340206284804944902
8863177 126 18116165531127572291
9709674 26 18261673804698573539

> <PUBCHEM_SHAPE_MULTIPOLES>
384.91
10.44
2.91
0.95
5.79
1.81
0.08
-8.47
0.39
-1.85
-0.41
-0.01
-0.23
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.06

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$