670263
  -OEChem-04242420393D

 29 30  0     0  0  0  0  0  0999 V2000
   -4.4821   -1.2796    0.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426   -0.1662    0.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    1.8647   -0.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -0.4022    0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -1.6226    0.3279 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    0.4918   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    0.7223   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105   -0.4875    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    1.5288    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -0.7664   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.0495    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    1.3076    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -0.9875   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    0.5978   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858    0.0451   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    0.5804   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033   -1.4761   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    2.5151    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -1.5925   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -1.2918    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    2.1188    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -1.9858   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    1.6327   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9262    1.6518   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729    0.0744   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5163    0.4364    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -1.7337   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258   -2.2242    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941   -1.4685   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
670263

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.02
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.04
16 0.18
17 0.28
18 0.15
19 0.15
2 -0.36
20 0.37
21 0.15
22 0.15
23 0.15
3 -0.57
4 -0.49
5 -0.41
6 0.09
7 0.54
8 0.35
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 5 8 14 15 rings
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000A3A3700000001

> <PUBCHEM_MMFF94_ENERGY>
48.4632

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17274816952730063497
11128504 68 16226054405136165086
11471102 20 18342737442391825544
12236239 1 16917064464606146349
12815109 37 18410573980861784578
12916748 109 9511464437256047590
13288520 33 18410294683502064884
13533116 47 14189305815848624580
14115302 16 17603596252483104278
14251731 8 18260827077307060365
14251752 14 17458899332208167119
14251764 18 18343868827393788049
14252887 29 17418101988305066358
14341114 176 18410860979193110616
14386348 63 18409450284378815823
15196674 1 18338797922009341163
15242439 84 18407758140494725217
15375358 24 18412827997263917903
15531645 54 18410573968446504557
17834072 33 18060134388225700213
17834072 8 18261106362256632077
18186145 218 16226043452674264813
19141452 34 18341331171531197399
200 152 17989485212389779689
20279233 1 18341620321408653111
20374829 77 18334856112630918586
20645477 70 18272652333258891558
21065198 57 18339642351403154681
21267235 1 18410582776975996771
21682296 61 17488194686350561270
221490 88 18191594248963361330
2215653 11 18411695470169634407
22224240 67 16988551404321541118
22485316 2 18409728482432584131
23218964 4 18408321064667858237
23402539 116 18202558484837778253
23557571 272 17967812700166803292
23559900 14 18410006675901598904
26918003 58 18272932730330361187
2871803 45 18334012766196526858
29717793 49 17775289347998702220
3004659 81 18186803557048549878
335352 9 18411138026063567303
3545911 37 18407759231775140531
4047638 21 10015865388488627628
42 15 18411139151529608269
4214541 1 18411138022254130129
42788 4 18411418414735285525
4463277 17 18410576193334613396
465052 167 18342462547537309622
5104073 3 18340770441563925537
542803 24 14779264207011679735
59755656 215 18261672571542085471
633830 44 17604143847580113907
77779 3 18410575127924053233
9709674 26 18191026918143564443
9971528 1 18260264191667911564

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
12.92
1.56
0.64
3.45
0.1
0.01
-3.21
0.12
-0.55
-0.04
-0.03
0.01
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.035

> <PUBCHEM_SHAPE_VOLUME>
180.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$