440656
-OEChem-10221916163D
45 46 0 1 0 0 0 0 0999 V2000
2.3986 0.5804 -1.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5187 1.2885 -0.7002 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 -0.6408 -0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5507 -1.5037 -1.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7977 -1.9269 -1.2868 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 -2.1174 1.4500 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0685 0.7225 2.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3892 -2.2230 0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7313 0.3064 0.7725 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5536 1.9205 1.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4661 3.2942 -0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 0.2958 -0.1236 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3415 -1.0766 -0.1081 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6915 -1.7155 -0.4076 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1901 -1.2055 0.9455 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7621 -0.6987 -1.0684 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7917 0.1945 0.8101 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6882 -0.9885 0.6154 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8042 1.1252 0.0952 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5364 0.1341 0.0176 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3655 0.2916 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7550 1.4503 0.0001 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4232 2.4927 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 0.5865 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7140 -1.8370 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1921 -2.6813 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -1.1883 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5550 -1.0200 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7419 0.1285 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 -0.8158 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9117 1.2841 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8380 -0.1412 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0565 1.3034 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 0.0391 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3442 2.2108 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3021 2.4113 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7101 3.0070 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 -0.7693 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4484 -2.3004 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4906 -1.7555 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 1.4901 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2471 -2.1158 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2384 1.0258 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4563 2.8866 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 2.8314 -1.6650 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>
440656
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
38
43
46
37
7
32
30
36
33
29
4
8
44
6
19
42
28
20
26
3
18
24
10
25
34
12
23
9
14
27
35
45
22
17
21
41
11
31
1
39
5
40
15
16
> <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>
0006B95000000002
> <PUBCHEM_MMFF94_ENERGY>
63.3624
> <PUBCHEM_FEATURE_SELFOVERLAP>
106.713
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 11959724979981628707
11405975 8 18411141299071395667
12107183 9 18048032965529272393
12633257 1 18337112246172126537
13224815 77 18334857238075874119
13533116 47 18040155119625119651
13583140 156 18041261202204698999
13675066 3 18272087171476440303
14289901 80 18271247217638697535
14341114 176 18410575063436234032
14866123 147 16393245782088906774
15210252 30 12607401143877941450
17492 89 18411422834056978711
1813 80 16877947148320773285
18186145 218 18336829697337534423
19050596 39 18408320020827229605
19078846 21 18262239889793485132
19862831 5 10015862089489527343
20715895 44 18053663582251445329
21033648 29 17416386681003348946
21065198 57 18411704244787865399
21065199 12 18343581832724855395
21503847 285 18413113853281064492
21756936 100 17839455932564650204
21859007 373 17532635851197185109
23503953 91 18411414020888763769
23557571 272 14619938473756203189
23559900 14 18270973361765197863
2838139 119 15049736500466770248
312423 11 18409175427941342863
474 4 18409165545379876048
5104073 3 18336273405253244579
5374978 207 18341897385459043587
6823239 73 18270978885625858070
7097593 13 18335412427092203462
9709674 26 18335146439688570931
9841814 1 18187645778507289890
> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
11.13
2.6
1.34
7.14
1.01
-0.24
-0.51
-3.55
-1.81
0.17
-1.03
-0.14
-0.48
> <PUBCHEM_SHAPE_SELFOVERLAP>
837.945
> <PUBCHEM_SHAPE_VOLUME>
230.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$