60592277
  -OEChem-04272400303D

 39 40  0     0  0  0  0  0  0999 V2000
   -4.1471    1.8051    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6637   -0.0631    0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -1.5998   -1.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    0.5319   -0.3987 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    0.2643   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    1.8843    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -0.4742   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -0.2809    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -0.8320   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    0.6258    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645   -0.4409    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    0.4629    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    2.8231   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -0.1113   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -1.0593   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -1.9220   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136   -1.7295   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    1.3610    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.7752    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992    0.5296    1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945    1.1843   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413   -0.4553   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    1.8660    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    2.2646    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    1.3323    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    2.9133   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    2.4759   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    3.8223   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.9064   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -2.0804   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -2.9304   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993   -2.5670   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774    1.8706   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481    1.6414    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -2.0831    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -2.2387    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -2.1759    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096    1.6074    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    0.1315    2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  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 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60592277

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
27
32
14
50
25
60
74
58
69
30
31
71
62
67
68
10
72
65
26
48
39
21
38
35
9
11
24
29
47
12
36
49
15
22
66
7
28
37
52
20
55
41
40
8
33
56
18
23
44
6
34
70
19
2
3
17
43
4
64
51
16
13
5
53
45
54
59
46
73
57
63
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 0.08
11 0.08
12 -0.15
14 -0.14
15 -0.18
16 -0.15
17 -0.15
18 0.56
19 0.14
2 -0.36
20 -0.3
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
38 0.15
39 0.15
4 -0.66
5 0.44
6 0.3
7 0.62
8 -0.28
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 1 2 10 11 18 rings
6 9 10 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
039C909500000001

> <PUBCHEM_MMFF94_ENERGY>
47.5138

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 17749107755875866364
10912923 1 17895196653180227262
11089746 13 18187075153410361709
11128504 68 12031783669494491426
11405975 8 18261958547623079091
12107183 9 18192147101385249544
12236239 1 17967534579870656587
12403259 118 18343017847620843479
12403260 363 18338793541195628959
12507557 5 18412825802319371369
12596602 18 17023191569261636945
12616971 3 18333734645578601541
12633257 1 18333731329610842948
13167823 11 18334293205733048658
13785724 45 18122064200773554690
13914758 101 17385991846638309111
14223995 32 17977094670055370005
14251718 22 8718823197873408578
14251764 18 18186800309894810690
14341114 176 18410013230358873930
14466204 15 18336542729340466272
15196674 1 18339646753686968093
15238133 3 18334300851238747524
15461852 350 17346590919790976868
1813 80 16732985289215818030
19050596 39 18409732897527095871
19489759 90 18272649056515238587
20645477 56 18411707578041105279
20715895 44 18269838614711509049
21033648 29 17703492390441889442
21065198 57 18335706099554482190
21315764 268 18333728044246139965
21618674 57 17894349986224237632
21859007 373 17824248311961826589
23175994 123 14634871959465367735
23402539 116 18343297076714747799
23503953 91 18410008866519107316
23559900 14 18201453440902040574
268830 7 18114456876750418052
2838139 119 18113889426531575229
2916195 48 18060695083199958969
3004659 81 18410300228727350388
345986 75 17606096430688028288
351380 180 18409167718427534553
351380 3 11746939802088711049
3545911 37 18202008711126609206
3680242 22 18337678516082494632
4214541 1 18411704292137870735
474 4 17896045519027539173
5104073 3 18336271261679617369
573450 72 18408317808824561931
653340 110 18126850382820036520
67856867 119 18339358694509535812
8509985 295 18334293163284119692
9709674 26 18341907311065941047
9971528 1 18343588417505579070
9981440 41 17252309107690813680

> <PUBCHEM_SHAPE_MULTIPOLES>
389
14.2
2.23
1.03
1.41
0.78
-0.14
0.93
-4.86
-0.41
0.36
-1.38
0.11
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.208

> <PUBCHEM_SHAPE_VOLUME>
221

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$