5352899
-OEChem-09042104153D
26 27 0 0 0 0 0 0 0999 V2000
0.5314 -2.0400 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8392 -2.2132 -0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4193 0.2858 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6268 0.0800 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3365 -0.9391 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7434 -0.0954 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0764 -0.4043 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6658 -1.0731 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0729 1.6258 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8184 -1.5517 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7831 0.8173 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0520 0.7622 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1016 2.5738 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4482 2.1718 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4925 0.6719 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4621 0.7078 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2893 -1.0352 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2417 -1.0215 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0788 -2.0795 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9444 1.9891 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8201 0.5021 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9386 1.3829 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0822 0.3940 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8920 1.3939 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8590 3.6331 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2330 2.9230 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 8 2 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5352899
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.63
11 -0.15
13 -0.15
14 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
3 0.03
4 0.14
5 0.05
6 0.09
8 -0.29
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
5 1 3 5 6 10 rings
6 3 6 9 11 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <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>
0051ADC300000001
> <PUBCHEM_MMFF94_ENERGY>
34.281
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.385
> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18411986879432204121
10608611 8 18335137626895233645
10967382 1 18410575106153778632
10980938 120 18410572924537258573
11471102 20 18410289199166431541
116883 192 18055076454196440349
12346645 6 18413670222780215855
12654215 9 18409731780793498156
13140716 1 18121771987887467792
13380535 76 18264485276851751747
14251717 144 18411695500318755767
14648413 74 18335706108360512995
14897335 6 18341046432236780327
15442244 35 18268995289218749049
15501101 241 18259985968096975389
16945 1 18338800125570150656
18186145 218 18343592849732467117
193761 8 18194402187134168072
20606313 2 18410572877276742103
20645477 70 18412543189661747519
20871998 22 18126567821358420342
21524375 3 18047745181081793583
21639500 275 18339626949861499501
221490 88 18336553806319910243
23402655 69 18343017809588759981
25 1 18336545035495083628
2748010 2 18194671584572931420
3060560 45 18060145327296770918
3071541 12 18339364162029069532
3071541 37 18335145323118062092
5104073 3 18409169913952441179
528886 8 18267300018229338328
53812653 166 18340767168894037584
54173680 148 17329427242681557706
602551 16 16081953541082229537
63268167 104 18412268354261033505
7364860 26 18413389843051788086
7832392 63 18342172327695584079
81228 2 17835815092370291138
84936 182 18059009626411962081
> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.52
2.56
0.6
10.16
0.22
0
1.19
0.07
-2.34
0
0.02
0.03
0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
592.31
> <PUBCHEM_SHAPE_VOLUME>
154.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$