69810135
  -OEChem-04232412303D

 24 25  0     0  0  0  0  0  0999 V2000
    4.3456    1.3022   -0.0981 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611    2.2834   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -2.1276    0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    1.4322    0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -1.8739    0.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.3316   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -1.0583    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    0.9055   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.1047    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -1.3876    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    1.1218   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -1.6534    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843    0.6667    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    0.5318   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -0.8541   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    0.2752   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -2.8803    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    2.2067   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -2.7342    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -1.3099   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -0.4056   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489   -0.2143   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    1.1751   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    2.5781   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69810135

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.19
10 0.62
11 -0.15
12 -0.15
13 0.49
14 0.19
15 -0.15
16 0.06
17 0.37
18 0.15
19 0.15
2 -0.53
20 0.15
24 0.45
3 -0.57
4 -0.57
5 -0.55
6 0.03
7 0.12
8 0.05
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
29

> <PUBCHEM_CONFORMER_ID>
042937D700000001

> <PUBCHEM_MMFF94_ENERGY>
42.2715

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411135857316189424
10967382 1 18410293566773631562
11132069 177 18409161125958768304
11471102 20 18409443661681527396
11543360 7 16271918354797705548
12382932 28 18411140237982209074
12491281 212 18411991247107755443
13140716 1 18408888412462446050
13221675 6 18409449150560171154
13380535 21 18410583880925140066
13380535 76 18411134723276239094
13583140 156 16732698350634680401
13897977 150 18411135848488702572
14144814 61 18410576154141668745
14325111 11 18410576197307534928
14790565 3 15450605507717608531
14897335 6 18410289216040481950
15196674 1 18410293609691831407
15219456 202 18411987970285403382
15442244 35 18194681467203210066
15536298 74 18342739598613042790
15775835 57 18410862053203700032
16945 1 18265051336372083714
18186145 218 18338801108790562076
193761 8 17905890636283905445
200 152 17632291268226656790
20510252 161 18271250533216313418
20528008 55 18411131429004375724
20645477 70 18338229358539224879
21267235 1 18410864251953090670
21501502 16 18410853270006415050
2334 1 18337673143004761659
23402539 116 18270388395835803796
23402655 69 18342447111408828837
23463225 33 18407760326532923558
23557571 272 18200045061085680526
23559900 14 18342461452800313660
2748010 2 18338521940222163494
3312278 4 18410858801760411266
335352 9 18194120716046093822
34934 24 18336256907830237704
5104073 3 18409166636639147770
528886 8 18410849966896703874
53812653 166 18341891922223895392
57005193 9 18336253592073274222
6333449 129 18411699923797525387
69090 78 18411413990818886855
7364860 26 18269273474546202246
8809292 202 18334019371703565754
9709674 26 18343024350354687310

> <PUBCHEM_SHAPE_MULTIPOLES>
299.41
6.53
2.07
0.71
0.61
0.33
0.04
-1.43
0.58
-0.09
-0.14
-0.44
-0.07
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.331

> <PUBCHEM_SHAPE_VOLUME>
162.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$