6393417
  -OEChem-05231318303D

 38 38  0     0  0  0  0  0  0999 V2000
    0.6779   -0.5910    0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    0.0145    1.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3865    0.2456   -0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -1.7341   -1.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    1.3864    1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -1.5108    0.3508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355   -1.2760    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080   -0.1938    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694   -0.5165   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    1.1346    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -0.8400    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4867    0.4890   -1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817    2.1402    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -1.2866   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429    1.8175   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -0.9197   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    0.9444   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -0.1056    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7346    0.4728   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -0.2427   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    0.5719    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905   -2.2206    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -1.0191    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -2.1891   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8888   -1.5474   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    1.4008    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1570    0.2379   -2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    3.1744    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -2.3637    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -1.0737   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9015    2.6003   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666    0.7390    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4214    2.0212   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.5851    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -0.6060   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5423    0.6550   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6560    0.9878   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -0.9333   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6393417

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
62
26
22
45
27
18
53
25
20
42
33
35
57
7
58
51
5
37
12
10
29
13
38
2
9
40
44
43
46
56
30
47
6
59
16
19
17
60
3
14
24
34
8
28
36
54
32
61
11
23
49
52
31
15
48
55
41
50
39
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 -0.15
11 0.57
12 -0.15
13 -0.15
14 0.34
15 -0.15
16 0.71
17 0.28
18 -0.14
2 -0.57
20 -0.14
21 0.71
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.43
31 0.15
34 0.15
38 0.15
4 -0.57
5 -0.57
6 -0.73
7 0.44
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00618E4900000001

> <PUBCHEM_MMFF94_ENERGY>
35.5666

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 14692026726204445124
10087517 78 18113615664772802461
10299344 5 10735876188138234448
10666366 153 18342748378338722702
10763959 59 18412828014713072384
11315181 36 17386006200355786435
11386260 185 17275109479507570352
117890 112 18259703389086958939
12091667 2 18334016128966360051
125118 31 18113902715128831068
13288520 33 11815895661477831587
13673619 4 9943804486767180507
13685833 64 8142087559436908398
13968360 50 17489872609850967070
14123256 34 9511461138773820786
14251757 52 17968381260355354404
14251764 18 15864072100117826522
14251764 30 10879993553535870499
14556957 393 16199881647339018929
14729087 3 18260546727617166372
15183329 4 18413386518763146616
15348495 7 13190635952838281101
15461852 350 18343301513231627879
155225 5 18191302672335483709
15716309 27 10015862093831993203
16079462 125 18411976962099302227
17093844 174 16660646280261837619
1754908 1 8358259203732649244
17780758 139 11674876680981657295
1818759 1 8142097468581140352
18927931 339 11167940265200450489
195137 175 17531252777211822100
20281389 69 18113336393024058745
20567600 254 18273496780254690318
21054139 6 13326855526192373228
21150785 3 16630524046342394951
21521721 280 13407081435948847836
22288116 15 17489299832795646303
23035841 295 11167940277615847327
246663 6 11312057664245583917
2767999 5 18187362121386635941
2838139 119 18409445903770909733
28498 318 18343025476775419830
4325135 7 17060339625856514021
437795 83 17917435289201217184
441001 317 18408604747737755219
445580 167 14333119810921757666
5104073 3 12613291163237399196
59567204 34 18260547805717904677
7226269 152 17313101943324903445
8863177 126 8862645898449586109
999808 66 8718829794711131664

> <PUBCHEM_SHAPE_MULTIPOLES>
397.84
24.46
1.71
1.15
32.42
0.33
-0.02
13.14
-5.57
-2.26
-0.04
-0.71
0.02
1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.099

> <PUBCHEM_SHAPE_VOLUME>
229.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$