11507134
  -OEChem-03122011263D

 34 35  0     1  0  0  0  0  0999 V2000
   -1.9507    0.3581   -1.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -2.4254    0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064   -2.2376   -0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    2.4952   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518   -1.7713   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    0.1914   -0.2761 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    0.1527    0.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -1.1340    0.7297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9358   -0.5283   -0.5476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9832   -1.1547    0.4465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1786    0.1427   -0.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4148    1.3488    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -0.4401   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    1.5333    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    0.1766   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    1.6270    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    2.2499    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376   -0.5845   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -0.5016    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626   -1.2931   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027   -1.2515    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791    0.0693   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    1.5283    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317    1.2162    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -1.4813   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -2.3377    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -2.1114   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072    2.0007    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    2.2063   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    1.7246    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    3.2896    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    3.2508    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723   -0.2862    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    1.1301    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11507134

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.28
11 0.28
12 0.28
13 -0.05
14 -0.05
15 -0.12
16 0.28
17 -0.29
18 0.62
2 -0.68
25 0.15
26 0.4
27 0.4
28 0.15
3 -0.68
31 0.15
32 0.4
33 0.37
34 0.37
4 -0.68
5 -0.57
6 -0.57
7 -0.8
8 0.28
9 0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 cation
1 7 donor
5 1 8 9 10 11 rings
6 6 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00AF95BE00000001

> <PUBCHEM_MMFF94_ENERGY>
46.6298

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.914

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410009923276403352
10366900 7 18051132797950438368
10608611 8 18339921627172370153
1100329 8 16681193609526631192
11578080 2 16772361072296081657
12403259 226 18269270338913582017
124424 183 18342174453435571588
12500047 106 18335417958793445644
13296908 3 18412543245126660708
13675066 3 17988639714102913056
14115302 16 18114194016393972828
14866123 147 17046558072526583306
14965852 173 18410857693780207109
15196674 1 18411982455826690838
15209289 33 18333454257017808699
15219456 202 18338514261121182168
15375358 24 18341892987644770918
15442244 35 18412265042762380152
15653759 3 18409167739939372192
16945 1 18262785268745502525
17804303 29 18336271214202718551
18186145 218 18259978258483115684
19049666 15 18339359772398452432
200 152 17917141810344080831
20281475 54 18407759235927657204
20510252 161 18338234998358480457
21501502 16 18337961215235829421
21524375 3 18338238151028142189
2306618 200 18060146453063187097
23402539 116 18412537691517727892
23559900 14 18267578185859788912
3084891 72 18196651800360898961
3286 77 18339358690135116255
4214541 1 18411982459567945596
5104073 3 18412260645111261920
74978 22 18409730702746092448
81228 2 17824824687972127227
8809292 202 18409169904602947896
9709674 26 18265898136482563890

> <PUBCHEM_SHAPE_MULTIPOLES>
331.12
7.99
2.44
0.82
4.59
0.28
0.03
-0.61
-0.13
-1.19
0.31
-0.29
-0.11
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.851

> <PUBCHEM_SHAPE_VOLUME>
186.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$