328236
  -OEChem-09042103083D

 38 40  0     1  0  0  0  0  0999 V2000
   -0.7160   -0.8499   -0.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -0.0238   -1.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -1.6613    1.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -2.8674   -0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706    1.7864   -0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    4.0152   -0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -0.2119   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -1.3667    0.4092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4870   -1.0780    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225   -0.5511   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    1.1052    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004   -0.5466   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -1.5248   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    0.7687   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -1.2594    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    1.0966    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.0794    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -2.5247   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    2.4975    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -3.4636   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    3.4489    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    3.1313    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474   -2.2646   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807   -1.9457    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -0.2274    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7120   -0.6026    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117   -1.5085   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    0.2018   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179    1.8935   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    1.0134    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338    1.4711    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -0.8563   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657   -2.1322    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    0.3119    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -2.7265    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    2.7560    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -4.5414   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    4.4945    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
328236

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
12 0.08
13 0.14
14 0.08
16 0.03
17 -0.15
18 -0.15
19 -0.18
2 -0.68
20 -0.01
21 -0.14
22 0.71
3 -0.68
32 0.4
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.28
5 -0.23
6 -0.57
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0005022C00000003

> <PUBCHEM_MMFF94_ENERGY>
68.1798

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.961

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18267583494798537062
10693767 8 18131637798634410118
10967382 1 18411136974134169980
116883 192 18123753050031762894
12553582 1 18267033755990003194
12730499 353 18265057023478567315
12788726 201 17831020122172375954
13009979 54 17774731857085896859
13052359 8 17399513425250003748
13134695 92 18410851036412346942
13140716 1 18194391419867175306
13533116 47 18411139160789559887
138480 1 18411418397392262792
14790565 3 18266186222000109628
14866123 147 16895672061434374643
15042514 8 17474106497597361274
15442244 35 18268995297587033617
16087824 20 17762904260430838345
17492 89 18340204197904318215
1813 80 17916036667856314302
18335252 114 18266444423102477149
19591789 44 18194126446044240796
19930381 70 18266456697416836347
20645477 70 18336538412966924855
20681677 76 18263364849250488267
21041028 32 18267018362605376092
21478907 32 17906451030642420163
21641784 216 18043835095149452396
221357 26 18263913368356109317
221490 88 18408609153593511442
23557571 272 17767127506352299286
23558518 356 17974854960768619522
23559900 14 18410569613270740235
238 59 17832667491269533399
2748010 2 18193280921475659532
3091708 16 9070201829748766984
350125 39 17473548426446843146
3886686 26 17047073155365306720
474 4 18268988872263048817
495365 180 18269543008938414601
54173680 148 17690842259792387646
6438718 38 17627787509669867029
6443956 14 18408887308750536374
7364860 26 18410855511673057094
81228 2 17976546009515112602
84936 182 17986950949846927752
9709674 26 18335701676350168547
9981440 41 17907287007672542601

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
7.56
4.49
0.86
8.42
2.73
-0.03
-3.44
0.13
-4.14
-0.15
0.8
-0.22
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.613

> <PUBCHEM_SHAPE_VOLUME>
229.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$