8361
  -OEChem-04192407403D

 26 27  0     0  0  0  0  0  0999 V2000
    0.5798    0.6452    0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -2.2579   -0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -1.2638   -0.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    0.0531   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -0.9445   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118    1.3916    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    0.3859    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -0.2810   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -0.6034    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535    1.7326    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    0.7351    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    0.9325   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -0.4064    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    0.6728   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -0.6658    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -0.1261   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    2.1939    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304   -1.3699    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    2.7750    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724    1.0009    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    1.5548   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -0.8259    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    1.0930   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -1.2880    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -0.3281   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -2.8002   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8361

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
30
4
35
34
2
20
31
3
36
12
39
6
28
40
32
9
23
5
43
8
24
38
41
7
33
21
42
17
10
25
27
22
26
11
18
19
14
13
16
29
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
3 -0.57
4 0.09
5 0.08
6 -0.15
7 0.08
8 0.63
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
6 4 5 6 9 10 11 rings
6 7 12 13 14 15 16 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>
4

> <PUBCHEM_CONFORMER_ID>
000020A900000001

> <PUBCHEM_MMFF94_ENERGY>
53.5473

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18336549407835705114
10751810 167 18410016550210370484
12107183 9 17538835884947931672
12236239 1 18187365428759399608
12251169 10 18334855004634799245
12346177 29 17560509698778218207
12670546 56 18261104188497005284
13167823 11 18187083953350152994
13380535 76 18343582906851827391
13675066 3 18060415820295065610
13760787 19 18333453153279746138
13862211 1 18269833272315485775
13897977 58 18335426780857030621
14144814 61 18407757036435085072
15042514 8 18340208617689214911
15375358 24 17132111342713311864
15669948 3 18411416258593332663
16752209 62 18341880927028794967
17804303 29 18271806856335948521
17834072 33 17895196631494121242
1813 80 17023470720845702382
18186145 218 16877660167280215752
19026448 5 18113337522394761632
19050596 39 18113897169560550080
19422 9 18187363246668047994
200 152 17385720309482717473
20233049 118 18272651238480093784
20279233 1 16845574222994993444
20281475 54 18187637020652579882
20645477 70 15502640582280092538
21267235 1 18334585645671276859
2255824 54 17530966908467515528
22646028 1 18259700103574030096
23048698 100 17676205770982142328
23175994 123 16845577525766991105
23402539 116 18342166774814527997
23402655 69 17894910715859083676
23463225 33 18335136466784578326
23559900 14 18129391410268325918
300161 21 18260541238733449036
42 15 18335980896189019322
4214541 1 18409448076681262048
474 4 17314800817765742580
5104073 3 18335984246000033200
573450 72 18408597054697051571
58051976 100 18335423490843354318
6430166 295 18341611490597157308
69090 78 15195561308025962636
77492 1 18113898277688492500
77779 3 18260268551127820768
8272917 22 17968659302761398522

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
9.41
1.52
0.93
2.29
0.23
-0.04
-0.75
-0.61
-1.31
0.12
0.77
0.05
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.569

> <PUBCHEM_SHAPE_VOLUME>
167.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$