5375166
-OEChem-09042103043D
35 36 0 0 0 0 0 0 0999 V2000
-4.5208 -2.1567 0.4615 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6240 0.5652 -0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6045 2.7385 0.3786 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6512 -0.4835 -0.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2574 -0.8600 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 0.3368 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7516 -0.7222 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9862 0.2455 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8405 -0.8206 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9707 0.1683 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5998 -0.7824 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2084 -0.8422 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1051 1.5779 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2217 0.4634 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4928 1.6465 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4214 -1.9758 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 -1.8710 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4307 -0.5633 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0365 3.3356 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2687 -1.4983 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4631 1.0366 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6543 0.1426 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9228 -0.9943 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4148 -1.6139 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0474 -0.0347 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8333 1.1908 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6122 0.1143 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2707 -1.8185 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9997 2.6072 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9414 -2.9482 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4834 -2.2958 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3691 -2.7573 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6150 4.2311 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6756 2.6509 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1746 3.6310 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 31 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 2 0 0 0 0
7 8 2 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5375166
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
10
12
9
8
13
5
2
7
16
6
11
4
15
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
11 0.03
12 -0.15
13 0.08
14 0.08
15 -0.15
16 -0.18
17 -0.14
18 0.71
19 0.28
2 -0.23
20 0.15
21 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.4
32 0.15
4 -0.57
5 0.42
6 0.03
7 -0.29
8 -0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 acceptor
3 5 9 10 hydrophobe
6 2 11 14 16 17 18 rings
6 6 11 12 13 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
19
> <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>
1
> <PUBCHEM_CONFORMER_ID>
005204BE00000001
> <PUBCHEM_MMFF94_ENERGY>
68.838
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548
> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18040998431953312061
11806522 49 18410013221805992378
12236239 1 17775288291948307211
12553582 1 18411970369356573483
12788726 201 18261387789355765104
13134695 92 18129938009476695853
13140716 1 18195519527286877498
13544653 18 18335988596812309719
13583140 156 14189287119808660895
13862211 1 18412539916659407770
14576447 43 18343294903076641791
14790565 3 17761498392727378116
15196674 1 18412546534813153209
15527383 91 18342744013950180177
15848700 24 18411411834513228084
17357779 13 18334844014056439749
17492 89 18193838129021779362
1813 80 18341349828605263957
18186145 218 17967245421424267899
18222031 100 18201426000160683543
19141452 34 18201722838794321303
200 152 18272652346228091859
20645477 70 18263081166185424563
20871999 31 18188204312875868789
21029758 27 18411421730418428607
21250096 35 18342454842017625859
21267235 1 18341060661400427246
21421861 104 17899418588762831371
21641784 216 18041859323904121492
221357 26 18335686257744312317
221490 88 18119253011085599595
22182313 1 18266432421924894148
23402539 116 18410573968008576691
23557571 272 18200037235481135316
23559900 14 18337668727836215584
23622692 118 18118954803164347002
2871803 45 18408602535450049218
2916195 48 11891338685481322110
314194 84 18272369793267765991
350125 39 18412827980474718248
46194498 28 17532086279981819063
5104073 3 18127121984362421866
5283173 99 18041831805911375461
602551 16 15123501575141787903
68521 5 18336548222408536853
7164475 11 18263647273335544908
9971528 1 18341323500645961497
> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
10.42
2.66
0.84
2
2.06
0.17
-6.26
0.99
0.47
0.32
0.87
0.02
0.04
> <PUBCHEM_SHAPE_SELFOVERLAP>
779.78
> <PUBCHEM_SHAPE_VOLUME>
206.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$