40488255
  -OEChem-05042421593D

 61 64  0     1  0  0  0  0  0999 V2000
   -2.2090   -0.8301    1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    1.7387   -1.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980   -1.4442   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3226    0.8499   -0.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    2.8987    1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3868    2.8035    1.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -0.8010   -0.4460 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0003   -2.0272   -0.3727 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5001   -1.7251   -0.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9364   -0.4311   -0.8817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2290   -1.2610    0.3723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3080    0.4655    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -0.2004   -0.7755 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0924    0.7863   -0.4144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6556   -3.0301    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -2.7866    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -1.7079    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -0.5751   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901   -0.2148    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -1.4388    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.0905   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -1.3596   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597   -0.7893   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    2.3444   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    0.7894    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    2.0659    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613    0.5269    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840    2.0261    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2131    2.2368   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.5147   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -2.5775   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -0.5857   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    0.3497    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.3249   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    1.3044    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -2.8338    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -4.0621    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639   -3.2253   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -3.2521    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -2.6781    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -0.9607    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.4438   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -0.3961   -2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    0.2970   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -2.3098    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -1.3346    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    1.2857   -2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968    0.9214   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752   -1.3712   -2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151   -2.3521   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3270   -1.2419   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -1.3386    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    2.7709   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427    3.1069   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377    2.5304   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957    0.7286    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416    1.3099    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    0.4479    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0832    2.2952   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6474    3.1774   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8903    1.4206   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 52  1  0  0  0  0
  2 14  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40488255

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
11 0.34
13 0.14
14 0.28
19 -0.28
2 -0.68
20 0.14
23 0.45
24 0.06
25 -0.14
26 0.49
27 0.34
28 0.66
29 0.06
3 -0.57
4 -0.43
5 -0.57
52 0.4
55 0.4
56 0.15
6 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
1 6 acceptor
5 7 8 11 15 16 rings
6 13 19 21 24 25 26 rings
6 7 8 9 10 12 14 rings
6 9 10 13 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0269CD3F00000001

> <PUBCHEM_MMFF94_ENERGY>
99.0412

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.969

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17988931088778735818
11763715 3 9799416692748513315
12107183 9 18262789653976106450
12403259 415 18342470256660655899
12403814 3 17168692167399715270
12422481 6 17240765021909867005
12633257 1 16805324434996295011
12788726 201 18270408178592761193
13073987 5 18334855060754587771
13224815 77 18042401495048148910
13782708 43 12973882624316568169
13965767 371 18186793691266032534
14251740 57 8430316835882021448
14251764 30 7997969081163201761
14347332 77 10735891555420501785
14739800 52 18270103734468133232
14790565 3 18409733928704602421
15238133 3 18410290311547253952
15840311 113 18339361856270156237
1813 80 9655566414424412723
20511986 3 18339066155881570017
20715895 44 18411417293401025665
20739085 24 17968384428964552215
21033648 29 18335148617241862113
21304253 335 18335423477789621509
21344244 181 11599710806032242109
21421861 104 17676754406468832744
21452121 103 18341611555870849862
22950370 63 8934999291602149835
23559900 14 18272377434441814878
2748736 6 18411130304409298513
2838139 119 18200594679756150357
335352 9 18336272236779975558
3472631 163 18272086089381688309
34797466 226 17274548736064045173
34934 24 18338232777649372118
350125 39 18334857169963065166
3680242 22 18040712545960473736
3862424 121 12974985314790415144
474 4 18263087635123649003
5104073 3 18040431113822783771
633830 44 18341609304501430903

> <PUBCHEM_SHAPE_MULTIPOLES>
561.59
13.51
3.25
1.49
15.41
0.45
0.12
13.29
-1.81
0.81
-0.66
-1.16
-0.02
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1199.004

> <PUBCHEM_SHAPE_VOLUME>
307.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$