255019
  -OEChem-05221304493D

 39 40  0     0  0  0  0  0  0999 V2000
    5.2546   -1.7217   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    0.9686    0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -0.1215    0.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    0.6134    0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560   -0.4784   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    0.0739    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.3779   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -0.0627    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    0.5592   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    0.4296    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    0.1185    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    0.5214   -2.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -1.4216   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    0.9986    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -2.4974   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    2.3147    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -0.2942   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158    0.0158   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510   -0.4231    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987    0.1986   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -0.2403    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7076    0.0706    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   -0.3044    2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    0.8023   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    0.0164    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    1.2834   -2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.4298   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    0.8256   -3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   -2.6152    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -2.3060   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -3.4512   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    2.2933    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    3.0984    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    2.5961   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712    0.1166   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -0.6659    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233    0.4405   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5859   -0.3401    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7843    0.2128    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 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
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
255019

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.18
11 -0.15
12 0.14
13 0.57
14 0.57
15 0.06
16 0.06
17 0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
3 -0.24
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.18
5 -0.18
6 0.12
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 17 18 19 20 21 22 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0003E42B00000004

> <PUBCHEM_MMFF94_ENERGY>
90.9873

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15985105240839746131
10912923 1 17489870449291888627
11796584 16 18202283593729947511
12107183 9 17411071538720746203
12236239 1 17418093226070602825
12596602 18 18272653476421734443
13533116 47 18342459210057550650
13675066 3 18040715896208764943
13955234 65 18341888602541204066
15183329 4 15985106306487111697
15788980 27 18260267456317387815
1601671 61 15864064351854204823
17844677 252 18341052939165384041
20645477 70 18342455902880050190
21033648 29 18263061319616900921
21421861 104 17416701149745078679
220451 1 17846499253363778783
22224240 67 18338227267717891552
23081809 10 17489869349891063121
23402539 116 12973876023120417839
23522609 53 17417270834745401601
23536379 177 18342457028435418145
23557571 272 17968086500116388853
23559900 14 18409729607772064344
23569943 247 17316474007779633186
239999 70 17821731632766604722
300161 21 17275103938270952089
3004659 81 17346323691315628252
3411729 13 15122639558442603258
34797466 226 17530975691375033759
4340502 62 18343294895172230114
465052 167 17346596382926164462
4990 188 17167868551796849219
542803 24 17346882264955915585
59755656 215 17603863373367927547
633830 44 16226332620253952607
7495541 125 17346590911153439377
8272917 22 18273217512943540558
8988823 20 18343018891461394052

> <PUBCHEM_SHAPE_MULTIPOLES>
426.07
15.46
1.52
1.44
17.98
0.43
-0.37
0.97
0.64
-3
-0.04
0.27
-0.24
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.968

> <PUBCHEM_SHAPE_VOLUME>
237.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$