148708
-OEChem-09032121113D
24 24 0 1 0 0 0 0 0999 V2000
2.7589 2.4544 -0.5351 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.8263 1.4173 1.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0323 -0.1486 0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4917 1.4381 -0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6039 -1.3199 -0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3458 -0.9347 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3310 -0.6490 0.2428 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0943 -0.7146 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 0.5359 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 -1.7690 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6325 0.8325 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9919 0.7381 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1436 -1.5670 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7322 -0.3134 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5766 -0.3217 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 -1.9767 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9600 -1.0210 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 1.3496 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3645 -2.7480 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9978 -0.9839 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2788 -1.0946 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7141 -2.3905 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0119 2.3761 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 0.7728 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 24 1 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
10 13 2 0 0 0 0
10 19 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
148708
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
12
16
30
19
29
27
13
8
11
17
9
24
31
6
2
23
15
20
22
18
4
26
25
7
28
10
14
3
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.11
10 -0.15
11 0.66
12 0.11
13 -0.15
14 0.08
18 0.15
19 0.15
2 -0.65
20 0.36
21 0.36
22 0.15
23 0.5
24 0.45
3 -0.53
4 -0.57
5 -0.99
6 0.14
7 0.33
8 -0.14
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
3 2 4 11 anion
6 8 9 10 12 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
3
> <PUBCHEM_CONFORMER_ID>
000244E400000001
> <PUBCHEM_MMFF94_ENERGY>
26.0303
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652
> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18040443182754478130
12162725 195 18410012156279511123
12251169 10 18335703806173477135
12346645 44 18192434288916734284
12696612 119 18335986393620551238
14144814 61 18409446964290026638
15375462 478 18342454863476670727
15442244 35 18194964045796468754
15775835 57 18341059591679198997
16945 1 18265623082370801214
200 152 18341035407251203127
201361 129 18408609175469287508
20510252 161 16967181588060109260
20559304 39 18341615944715522624
20671657 1 18044100270657085556
21524375 3 18195815287129778516
21665062 11 18121232986297382881
22802520 49 14978302135340881112
230 275 18130512954750918414
23402539 116 17703496762386150727
23557571 272 16917064507587636679
53812653 8 18196941173829803470
> <PUBCHEM_SHAPE_MULTIPOLES>
271.47
6.18
2.18
0.89
1.47
0.7
-0.03
1.4
-0.72
-0.85
0.02
0.08
0.12
-0.75
> <PUBCHEM_SHAPE_SELFOVERLAP>
548.478
> <PUBCHEM_SHAPE_VOLUME>
162.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$