6428853
-OEChem-12282222253D
26 26 0 0 0 0 0 0 0999 V2000
-0.4835 1.9883 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1135 0.3486 0.1913 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 -1.5241 -0.4847 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4319 0.2757 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5388 0.1918 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 -0.2587 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5976 -1.0901 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8021 0.8336 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8516 0.8226 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3681 -1.0018 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4077 -1.8710 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 1.2850 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9794 0.9590 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4894 1.1568 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9531 -0.5249 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3319 -1.0339 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9438 -1.8469 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6610 -1.4369 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7042 1.8259 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4453 0.9324 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3097 0.1809 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3680 -1.3201 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6195 -2.9348 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8170 2.3194 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5080 1.0683 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0026 1.1650 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 6 2 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
7 16 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
8 20 1 0 0 0 0
8 21 1 0 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6428853
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 -0.04
11 0.02
12 0.3
2 -0.47
22 0.15
23 0.15
3 -0.62
5 0.06
6 0.39
9 0.63
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
3 4 7 8 hydrophobe
6 2 3 6 9 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <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>
006218B500000001
> <PUBCHEM_MMFF94_ENERGY>
23.8604
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271524303000439683
12251169 10 18408888446732331416
12382932 28 18411705369858183489
12932764 1 17967247581523662484
13024252 1 15502365738553492687
13839132 238 17846230903279616925
14325111 11 18413109446238482276
15076042 46 18337665296426293298
15219456 202 17917724486934521726
15669948 3 18341608265293112934
15775835 57 18410014321138233400
16945 1 18192710046832920927
17846911 113 18271520905834607817
20510252 161 18202291315906435841
20645464 45 17989496224759727766
20653085 51 13973965423792250778
20871998 184 18201162173204709431
21040471 1 18340220591561501623
22445834 79 18187077364991770250
23236772 104 18187080710749980418
23402539 116 18200865275501442967
23463225 33 18334576823787195842
23552423 10 17829329438339470733
2748010 2 18196674929245312247
369184 2 18260822700487517710
6333449 129 18272089417807321309
75552 356 18339926016586313348
> <PUBCHEM_SHAPE_MULTIPOLES>
231.12
5.17
1.8
0.85
2.37
0.14
-0.04
-1.15
-1.17
-0.87
-0.03
0.28
0.09
-0.48
> <PUBCHEM_SHAPE_SELFOVERLAP>
463.813
> <PUBCHEM_SHAPE_VOLUME>
136.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$