70691263
  -OEChem-05122409033D

 24 25  0     0  0  0  0  0  0999 V2000
    3.8080   -2.9702   -0.3596 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254   -1.5673    0.8145 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -0.7094    0.3517 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435    2.6450    0.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -0.2529   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    0.8317    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -1.5373   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    0.6320    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -1.7370   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -0.6523   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    0.3265   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612    1.5065   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    1.6317   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -0.0488   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285    0.5876   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6826   -0.5514    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    0.1226   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.7429    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    1.8343    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -2.3930   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408   -0.8244   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    2.3164   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    2.5411   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4096    0.6634   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  3 16  1  0  0  0  0
  4 18  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  3  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70691263

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 -0.15
11 0.38
12 -0.15
13 -0.15
14 -0.07
15 -0.15
16 0.5
17 -0.07
18 0.48
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.62
4 -0.56
5 0.07
6 -0.15
7 -0.15
8 0.07
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 3 11 12 13 15 16 rings
6 5 6 7 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
0436A9BF00000001

> <PUBCHEM_MMFF94_ENERGY>
29.4934

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18409441475902610461
10912923 1 17632577137176424795
11287383 113 18408603668983610561
11405975 8 18265333915381983217
12107183 9 17622451540953475281
12403259 415 18261110729842999637
12507560 40 18409449176503964029
12730499 353 18412270566612334930
12769317 202 18200865284065477952
13167823 11 18410853227135947823
13675066 3 18260831488270108877
13955234 65 18342736304674041394
14341114 176 18410017615610491553
146900 427 17917997217004299072
15196674 1 18409729543394890893
15961568 22 17603872238687401212
16079462 125 18113885057974776437
17834072 33 18342736321120401495
17844677 252 18340212894874897749
18186145 218 17822570504029534479
200 152 17988355984553065637
20645477 70 18271244915700049782
21065198 57 18337390427077570399
21065199 12 18408041797277983509
21065201 7 17749107742979654275
21452121 103 18409721851514762808
23557571 272 17530964640144736588
23559900 14 18266172821010471530
239999 70 18342178822029631198
245318 6 16954519500370155940
312423 11 17774173296704933976
33824 294 18409448085867380186
3421961 26 18267019467140419394
3545911 37 18410294722262486412
4073 2 18113907069333813947
4214541 1 18335984160554204677
42630746 31 18343863321324816278
449060 50 18410854382181275324
5104073 3 18335140856410090625
5281201 14 18335704897042559612
542803 24 16917071066245316737
633830 44 18337381643848643519
77779 3 18410012104993059205
90127 26 18261399901437923969
9709674 26 18261118486696588259
9971528 1 17967535644816805196

> <PUBCHEM_SHAPE_MULTIPOLES>
345.92
13.68
2.29
0.7
7.14
0.2
0
-2.47
1.15
-3.06
-0.02
0.25
-0.01
1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
750.191

> <PUBCHEM_SHAPE_VOLUME>
187.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$