445154
-OEChem-09032120433D
29 30 0 0 0 0 0 0 0999 V2000
-4.8060 -2.1619 -0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1010 2.4953 0.3775 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2037 -0.3631 0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7324 -0.2540 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1022 0.2574 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 -0.4793 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6650 0.4755 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2240 1.0281 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 -1.3290 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9593 -1.1159 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6023 1.2414 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6160 -0.8654 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9667 1.1719 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 0.1693 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9944 -1.0739 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3451 0.9632 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8590 -0.1596 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 -1.5130 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3752 1.4977 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5829 1.8840 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1858 -2.3318 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9849 -1.5927 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5852 2.0524 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5451 0.3285 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3829 -1.9498 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 1.6788 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2831 -2.9751 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0717 2.4585 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3814 -1.1862 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 28 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 12 2 0 0 0 0
5 13 1 0 0 0 0
6 7 2 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
9 10 2 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 16 2 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
445154
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
28 0.45
29 0.45
3 -0.53
4 0.03
5 0.03
6 -0.18
7 -0.18
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 3 donor
6 4 8 9 10 11 14 rings
6 5 12 13 15 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
20
> <PUBCHEM_CONFORMER_ID>
0006CAE200000002
> <PUBCHEM_MMFF94_ENERGY>
49.607
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373
> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18113896031716294869
10595046 47 18336547204748856716
10616163 171 18411139168604729455
10912923 1 18187081750179493368
11315181 36 18408040727672988104
12107183 9 17759799252039973274
12236239 1 18409449181189184810
12670546 56 18335415789967024916
13167823 11 18409165519488960790
13288520 33 18341894117163180047
13583140 156 17418363684266412222
13675066 3 17917988373888227614
13760787 5 17095249124728923956
14251718 22 18342739650105047618
14508225 48 18268695264937878261
14528608 73 18261398892510980172
15042514 8 18197498635496392455
15196674 1 18410012152227455220
15788980 27 18335424569011851848
17834072 33 18335421296283708566
17844677 252 18342745143141762304
18186145 218 16805040731158450208
18681886 176 18341610452132742322
19489759 90 18273493468396678499
200 152 18409728490811561187
20279233 1 16343705430420501028
20281475 54 18334286548670597554
20300324 65 18411419544506804761
20612939 158 17531251699174972428
20645477 56 18343023242838589761
20645477 70 18113333094642728002
21033648 29 16199857384941753498
21065198 48 18335136479680159738
21267235 1 18336553788659707179
21426921 1 18413670210707749065
21709351 56 18333446543356635732
22646028 1 18408039628150693958
2297311 6 18060430126488230821
2306618 200 18060146427472796449
23402539 116 18411415107288824917
23402655 69 18334859407387734340
23557571 272 18131357401076973429
23559900 14 18341321301327255049
29717793 49 18412825789666403054
300161 21 18334006181684594920
34797466 226 17559968769623523516
3545911 37 18342178830044039441
4214541 1 18410292501738007581
474 4 17387136575323497100
4990 188 18272660034662488046
5104073 3 18407759244275226768
542803 24 18342177765198079148
559249 180 18410570643915243458
573450 72 18410005520634134347
6327066 14 18045495310569268317
67856867 119 18336545040212544260
7495541 125 17774720977917645392
77779 3 18409731759423929284
9709674 26 18409738356367816490
9971528 1 17822009839695352596
> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
12.88
1.74
0.72
5.99
0.25
0
-0.98
-0.25
-2.21
0.01
0.19
0.01
-1.17
> <PUBCHEM_SHAPE_SELFOVERLAP>
719.006
> <PUBCHEM_SHAPE_VOLUME>
182.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$