71378498
  -OEChem-04162404013D

 31 33  0     0  0  0  0  0  0999 V2000
    0.7615   -2.6303   -0.7249 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    1.1311   -1.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    0.1033   -0.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -0.9556    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.4066   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -2.1281   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324   -1.7804   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -0.6425    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    1.4360   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    0.6456    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607    0.3789   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    1.7286    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    0.3614   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852    1.0436    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.1530   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -0.4455    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359    1.1376    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -0.4609    1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769    0.3306    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -3.1256    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678   -1.4537    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    2.2058   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161    2.7555    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663    1.6848    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0082    0.1734    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729    1.5911    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    1.7913   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -1.0599    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    1.7541   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203   -1.0850    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159    0.3195    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71378498

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.14
10 -0.14
11 0.57
12 -0.15
13 0.09
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 0.33
30 0.15
31 0.15
4 -0.2
5 -0.24
6 -0.15
7 0.14
8 -0.11
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
5 3 4 5 6 7 rings
6 13 15 16 17 18 19 rings
6 3 4 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0441264200000001

> <PUBCHEM_MMFF94_ENERGY>
52.5723

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.472

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411989048601509717
11543360 7 14333124170065707549
11725454 13 17131823261865851436
12236239 1 18113900493939213392
12251169 10 18259701203133156564
12403259 415 18268718212262292733
12403814 3 18040991848000289157
12596602 18 17967254234022166945
12633257 1 18343013415373285008
12670546 177 11384115249693674912
12670546 56 18335692897025292488
12788726 201 17758407644013914522
12839892 36 18409449215386153147
12892183 10 17821445737989062672
13140716 1 18266184018528204513
13583140 156 16773224206409813590
13965767 371 17756718429208024537
14341114 328 18040156227251863544
14420673 8 18264767650273888098
15209294 21 18413386544522173123
15295992 7 17703496788045087472
15375462 189 17749379382771673856
15375462 478 17894631452547839789
15536298 74 18271534074362618999
17349148 13 18334851762430642679
17959699 21 13254801226346752251
17980427 23 18339641247823803333
1813 80 16660646207437609646
18186145 218 14045740439294747044
19784866 170 18410582764449667643
19862831 5 11671782676013264712
20261772 1 18260265248398333312
20388580 30 10881693407155289147
204376 136 18342458127799326643
20510252 161 18272658951956364937
20671657 53 7925905976587261375
20715895 44 17898844648616340437
21065198 48 18260544571659518066
212916 134 18130497587326454042
21452121 103 18268432322312117033
22182313 1 17971472901735466671
23184049 59 18113897143664139220
23382010 3 12895058639746988526
23402539 116 18271517685004456645
23402655 69 12319743587492520704
23557571 272 17560529515984097127
23559900 14 18131083627630629388
23622692 88 18040716969576088196
2748010 2 18046916970149070231
2838139 119 16702294624901504433
350125 39 18053676780146998541
4072396 5 18334012762102013025
474 4 14261345890688629728
495365 180 17275103895353187990
5104073 3 18189607406062033592
58807428 26 18334297539618846651
633830 44 17775844618677263700
7097593 13 18114451297809673978
7364860 26 18056770827485283119
77492 1 18041277785273648278
7808743 9 18198621228103876200
90316 7 17894347748557332717
9862522 239 18263067860587894373

> <PUBCHEM_SHAPE_MULTIPOLES>
372.89
9.38
1.96
1.22
0.27
0.9
0
-4.12
4.34
0.84
-0.35
-0.89
-0.11
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
827.486

> <PUBCHEM_SHAPE_VOLUME>
201.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$