53481523
-OEChem-09042100383D
48 48 0 0 0 0 0 0 0999 V2000
6.6590 0.5669 0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0190 -1.0718 0.6837 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2377 0.8089 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 -0.1005 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5527 0.0269 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4332 -1.4284 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6075 -2.1218 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3041 -1.4164 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8785 1.3684 1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5314 1.9698 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 0.5509 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2855 -2.3389 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6618 -0.0307 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6645 0.5595 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 1.9579 -0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8222 -0.0654 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 0.4271 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2560 -0.3038 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6555 0.1076 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9367 1.4869 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7048 -0.6576 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1388 -0.2956 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9726 -1.5128 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4312 -1.8759 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1817 -2.2012 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4073 -3.1441 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 1.9270 2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6299 0.5643 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 2.0489 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3944 2.5621 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 2.6716 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7596 1.5942 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8628 1.5418 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5565 -1.8251 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 -2.9255 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 -3.0454 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6391 -1.0070 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 2.6499 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2774 1.9754 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7205 2.3963 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7499 -1.0738 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3349 1.4185 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1036 -1.3042 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9758 1.7995 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4428 2.2431 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5371 1.5688 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5229 -1.6535 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4106 0.6887 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 8 2 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53481523
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
16
1
6
7
5
10
4
9
14
15
2
3
8
20
19
13
21
11
18
17
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
11 -0.15
12 0.14
13 -0.15
14 -0.14
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 0.14
21 -0.14
22 0.5
3 0.2
33 0.15
37 0.15
4 -0.14
41 0.15
42 0.15
43 0.15
47 0.15
48 0.06
5 0.45
6 0.06
7 0.14
8 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 20 hydrophobe
3 3 9 10 hydrophobe
6 3 4 5 6 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_CONFORMER_ID>
033010330000000C
> <PUBCHEM_MMFF94_ENERGY>
58.5556
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447
> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18341895255920863752
11719270 70 18342455924154680063
12516196 113 18413671305681946337
12730499 353 18272087193362440982
13073987 5 18201442420395519777
13533116 47 18131633352710092578
13685833 64 18334860515747753027
13885169 127 18187644675286608237
14251764 18 18202283611378645751
15183329 4 11963388531767162215
15419008 91 17749935761773740861
15475509 35 17459452379090981754
15510794 2 18259706719111140891
15716309 27 18411418428258510439
16120349 18 18271803554065357857
17844677 252 18261116236117959445
20157964 124 18413390934311351282
20397935 70 18272656722799864166
21267235 1 18342177718544393206
21315763 28 18260547818866069501
21623969 137 18341615897671706543
220451 1 17775284984897199799
22224240 67 18202278134530731606
239999 70 18335704910370839206
29717793 49 12973602218475302002
3004659 81 17240769479695276357
3383291 50 17894639184428295259
4073 2 18041002907108599043
42630746 31 18202283581071489686
4340502 62 18060699498263140286
5104073 3 18270396066621105457
59682541 35 18410291453787099841
6441014 3 17115795414771336455
> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
22.34
1.96
1
44.73
0.31
0.14
4.04
5.81
-2.37
-0.42
-0.75
-0.11
1.11
> <PUBCHEM_SHAPE_SELFOVERLAP>
891.743
> <PUBCHEM_SHAPE_VOLUME>
257.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$