54714260
-OEChem-09042105203D
43 46 0 0 0 0 0 0 0999 V2000
2.2118 -2.0155 0.4101 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2139 2.0173 0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3699 1.7359 -1.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3656 -1.7413 -1.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 -2.4304 -0.5791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2053 2.4283 -0.5771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0117 -0.0060 -1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1990 -0.3196 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 0.3156 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 0.0890 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3603 -0.0888 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2518 0.4952 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 -0.4983 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3056 -1.1599 0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3083 1.1626 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4789 0.8935 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4804 -0.8923 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1467 -1.6605 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 1.6590 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3182 -1.6228 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3239 1.6287 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5032 0.4449 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5077 -0.4404 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6761 2.2590 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 -2.2600 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4226 -0.8120 1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4291 0.8189 1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1857 0.8238 -2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1714 -0.8363 -2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2510 -2.6026 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2584 2.6104 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3758 1.0605 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3810 -1.0552 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6154 2.7139 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8825 2.9413 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7404 2.2160 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6162 -2.7136 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8832 -2.9411 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7361 -2.2214 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2194 -1.1570 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2282 1.1664 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 1.9596 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5546 -1.9636 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 42 1 0 0 0 0
4 13 1 0 0 0 0
4 43 1 0 0 0 0
5 18 2 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 12 2 0 0 0 0
8 18 1 0 0 0 0
9 13 2 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
14 20 2 0 0 0 0
15 21 2 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
20 26 1 0 0 0 0
20 30 1 0 0 0 0
21 27 1 0 0 0 0
21 31 1 0 0 0 0
22 26 2 0 0 0 0
22 32 1 0 0 0 0
23 27 2 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
54714260
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
10
9
4
12
3
2
11
8
5
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.23
10 0.03
11 0.03
12 0.05
13 0.05
14 0.08
15 0.08
16 -0.14
17 -0.14
18 0.71
19 0.71
2 -0.23
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.14
25 0.14
26 -0.15
27 -0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.53
40 0.15
41 0.15
42 0.45
43 0.45
5 -0.57
6 -0.57
7 0.28
8 -0.12
9 -0.12
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
6 1 8 10 12 14 18 rings
6 10 14 16 20 22 26 rings
6 11 15 17 21 23 27 rings
6 2 9 11 13 15 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
27
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
105
> <PUBCHEM_CONFORMER_ID>
0342DF9400000001
> <PUBCHEM_MMFF94_ENERGY>
99.859
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65
> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18059301950269969878
10498660 4 14907892748088096715
10674148 151 18272384101011760820
11796584 16 14056997221890952041
12363563 72 15430044227127751103
12422481 6 18338797801665724421
12596602 18 18342741840074171472
12633257 1 18410855447248534960
12730499 353 14189580749178855445
128238 76 18341047539927139494
12969540 114 14333406727289826233
13224815 77 18410856542459920573
13544653 18 17458063755005675469
13583140 156 18340190917458841453
13782708 43 16009859526001518266
14251751 18 15140972789311437553
14341114 176 18336547127592627706
14341114 328 18341618130664017825
14787075 74 18335137643452649778
14848178 5 15791736286572061841
14849402 71 18266170807831892232
15210252 30 13542453268378955386
15238133 3 17775568624268506296
15788980 27 17095242518958381199
17349148 13 17603875493712720195
1813 80 17458920257542034791
19377110 9 18410575119022817417
19862831 5 9727627315322862100
20028762 73 18334850636833524962
20511986 3 18336254692149332995
20739085 24 18187368710145984836
20775438 99 11895608205597442153
21033648 29 16343992403134659569
21065198 48 18410574002331320438
21756936 100 17703779354101902222
21859007 373 17461719498805526845
221357 26 10159697971695136131
23559900 14 17700719297172014943
2838139 119 13686301248820945587
3633792 109 18262220159246750583
3680242 22 18335146392295815624
38570 142 18044396013815931628
392239 28 18407757036403417562
4058900 60 11599464477020125613
5104073 3 18410575088958046907
7064713 232 18201721721612214097
7808743 9 17561080336501331882
86090 222 16226621666936384138
960060 61 9583516521272837170
9849439 229 16984085033476292977
> <PUBCHEM_SHAPE_MULTIPOLES>
520.43
13.09
2.43
1.58
0.05
0
0.1
-0.02
7.92
0.01
-0.14
-0.02
0
-1.97
> <PUBCHEM_SHAPE_SELFOVERLAP>
1167.041
> <PUBCHEM_SHAPE_VOLUME>
272.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$