15509898
-OEChem-09042108283D
23 24 0 0 0 0 0 0 0999 V2000
2.4549 -3.2438 0.0067 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.1071 -0.8943 -2.8697 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.1022 -0.8724 2.8750 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 3.3176 -0.0065 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.0046 1.7810 -0.0036 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.3309 1.5798 -0.0042 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.1062 -1.4618 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0473 -0.7351 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3024 -0.7662 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 -1.3546 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 0.6568 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8903 -0.4287 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8884 -0.4198 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1202 1.4294 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4586 -0.5821 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0957 0.2732 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0938 0.2823 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3701 0.8100 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6974 0.6286 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0189 1.1983 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4320 -1.0683 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5680 0.5443 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5647 0.5606 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
15509898
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.11
10 0.11
11 -0.15
12 0.11
13 0.11
14 0.11
15 -0.15
16 -0.15
17 -0.15
18 0.11
19 0.11
2 -0.11
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.11
4 -0.11
5 -0.11
6 -0.11
7 -0.17
8 0.08
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 acceptor
6 8 10 11 14 15 18 rings
6 9 12 13 16 17 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
19
> <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>
1
> <PUBCHEM_CONFORMER_ID>
00ECA98A00000001
> <PUBCHEM_MMFF94_ENERGY>
58.0241
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.676
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17967818283497368614
11640471 11 17846785138844608504
12236239 1 17775279426634810735
12633257 1 17022900206848334304
13134695 92 18338515214461334884
133893 2 16699240113228167023
13583140 156 18411708716123120603
14115302 16 17131541787200481183
14790565 3 18264497367887154596
15295992 7 18114184163480948801
16752209 62 16128377021876778051
16945 1 18410855447417554082
1813 80 17698733502048346150
18219364 16 18263934408973487744
19049666 15 17677610856658734906
19784866 34 18339077194263876036
19862831 5 17132116865767006464
20600515 1 16298680455201747767
20645476 183 17917986209361978007
20645477 70 18340207397506786566
20832881 197 17681555827238732227
20871999 31 15339124550128792585
21033648 29 17313669235870283597
21041028 32 18048871901533124692
21475661 188 18114456774109773821
21486144 27 18113620079508331471
23175994 123 18046070350121949542
23402539 116 15123520193814459609
23559900 14 17314244279781775186
23598288 3 17560227141723229751
23598291 2 18060127713672819606
25 1 18335698360344823940
27216 239 17970630920183069033
2838139 119 18121770635432309757
3286 77 18114745911096630463
34934 24 18272366482032135860
350125 39 17977110381197686746
474 4 18339921614387558640
77492 1 17703786981531491459
81228 2 14652256011305052731
8272917 22 18341052904320186847
9981440 41 17979341285690068296
> <PUBCHEM_SHAPE_MULTIPOLES>
420.8
8.54
2.9
1.98
2.12
0.32
-0.01
5.24
0.02
-3.4
0.01
1.89
-0.98
-0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
818.546
> <PUBCHEM_SHAPE_VOLUME>
267.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$