10219885
-OEChem-10012103273D
31 31 0 0 0 0 0 0 0999 V2000
-0.3553 2.4324 -0.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 -2.6852 -0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2259 0.1779 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 0.5902 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 0.8701 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4214 -0.4237 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7013 1.2543 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 -1.0994 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 -1.4965 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 0.7798 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9333 2.0374 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4165 -0.1241 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7367 -0.9278 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3773 0.1303 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4826 -1.5158 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 -0.1203 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5012 1.5306 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5019 -1.9035 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5438 1.7698 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5829 2.4892 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9851 1.7711 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9078 2.8021 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5784 -1.7581 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3626 -1.2846 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2997 -0.1742 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1812 -0.5553 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2882 1.1527 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4089 -0.0124 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8681 -1.6931 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5142 -1.7460 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1770 -2.2414 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 2 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
10 12 2 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
10219885
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
3
13
11
4
10
2
6
7
14
8
5
12
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.29
11 0.14
12 -0.28
13 0.14
14 0.14
15 0.14
18 0.15
19 0.15
2 -0.57
3 -0.12
4 0.28
5 -0.12
6 -0.12
7 0.54
8 -0.14
9 0.54
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 12 14 15 hydrophobe
6 3 5 6 7 8 9 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <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>
14
> <PUBCHEM_CONFORMER_ID>
009BF16D00000001
> <PUBCHEM_MMFF94_ENERGY>
25.06
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18413387622522041056
11680986 33 18050297976773168431
12251169 10 18341332270773617688
12382932 28 18411985728122369464
12507560 40 18201999907081838794
12553582 1 18122354737281700230
13140716 1 18053111906449324419
13581323 91 18410578396214765470
14420673 8 17905042548406975898
15209294 21 17774459187203339977
15375462 189 17972047095464901236
16945 1 18269009724677411213
17804303 29 18269282266233266822
1813 80 17240769450126637430
18186145 218 14405190534448193540
19049666 15 17842561743363553662
19422 9 17968105226194378240
20361792 2 16660358178198120574
20442098 301 18408317779276638554
20510252 161 18201443549407565913
20559304 39 18263656202372086700
20871998 184 18342177756339106559
21501925 9 18408324410178350092
21650355 55 18338225055087294264
22445834 79 18259700090873907058
2334 1 18267604441527411527
23402539 116 18271515464611905143
23419403 2 16625419134651778997
23463225 33 18335710454666794046
23552423 10 17614575056485539437
23559900 14 18199203793140887638
23598291 2 17532111460779431084
257057 1 17766269152484237799
27216 239 17488723697181843144
2748010 2 18123777282606408407
4072396 5 18408328770345615715
474 4 13758354501116337922
5706482 22 18340200800389144195
58807428 26 18265057920778469083
7097593 13 18262510399945347626
90316 7 18187926136265704060
> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.83
2.24
1.04
4.73
0.16
-0.12
0.8
-3.14
-1.64
0.1
0.65
-0.09
0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
606.603
> <PUBCHEM_SHAPE_VOLUME>
172.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$