10357
  -OEChem-06042102343D

 45 46  0     1  0  0  0  0  0999 V2000
   -2.4360   -0.2369   -1.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    0.8459   -1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    0.6990   -0.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -2.3128    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    3.0765   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    2.0933    1.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.7631    2.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -1.4614    2.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -0.0321    0.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829    2.0257   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -2.9581   -1.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -0.4179   -1.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7173   -1.0174    0.3045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4276    1.9186   -0.2638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7835    1.2503    1.0628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6825    0.9622   -1.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4735   -0.0936    0.8200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1361   -1.1295    0.8628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6796   -0.9538   -0.1724 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8982    0.1863    0.7058 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3227   -0.1876   -1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713    0.7364   -0.7147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4266   -2.2301   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492   -1.0885   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -0.4081    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    2.2513   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    1.1324    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037    1.4519   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    0.0739    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -1.9516    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -1.2489    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    0.9133    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -1.1447   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    0.2734   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    0.1165   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -1.9945   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -2.8565    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -2.8634   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    3.4782   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814    2.2203    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -0.1816    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -2.2928    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172   -0.6807    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    2.4816    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308   -3.7635   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  6 15  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  1  0  0  0  0
  7 41  1  0  0  0  0
  8 18  1  0  0  0  0
  8 42  1  0  0  0  0
  9 20  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10357

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
29
24
20
58
25
49
60
10
59
22
74
48
45
26
5
75
66
7
35
30
71
78
50
47
4
18
70
17
27
33
54
77
23
31
61
63
64
44
11
2
72
34
43
55
19
41
6
68
37
28
12
38
51
52
67
8
36
16
73
3
57
9
21
39
76
40
56
13
62
15
53
14
32
46
69
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.56
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 14 15 16 17 19 rings
6 2 12 13 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
0000287500000001

> <PUBCHEM_MMFF94_ENERGY>
61.6806

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16414658045279243671
10366900 7 17560791160959710375
11265709 11 17985264321276117983
11552529 35 18130495418289335302
12346177 29 12540688223820968045
12363563 72 14201408182921457788
12633257 1 18338514123471206504
12670545 47 17703785929533282625
13032168 30 18191868035822459575
13224815 77 18187085057193599782
13583140 156 17488438859325172418
13693222 15 17603587421724258868
13764800 53 17203611445680250149
14081887 123 18273493485544925155
14289901 80 18409160004961741554
14341114 328 18411144657836314032
14787075 74 17903637724247972340
15375462 189 18188779464815378351
17349148 13 17458339779980195098
18186145 218 14692572139331343708
18981168 100 16056588846441239147
19050596 39 18187651284244250912
19433438 48 18335419075516701631
19862831 5 11311768445469153631
200 152 18040988592161780495
20442098 301 18335987467141004503
20681651 13 18335126605587139471
23503958 25 16917067780342114936
23557571 272 17775564243011454203
23559900 14 17986408697308822334
23598288 3 18187933828831251613
27216 239 17060334119972171497
392239 28 18266168629623602928
5262128 65 8501785117262313891
5281201 14 13254792460577203756
7097593 13 18190736423751135298
9882013 296 18334012817519746118

> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
9.04
2.63
1.76
6.35
0.04
0.49
0.66
3
-2.16
-0.17
-0.4
-0.26
-1.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.875

> <PUBCHEM_SHAPE_VOLUME>
231.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
