68947656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 24 24 25 25 27 27 28 28 29 26 13 13 15 34 10 19 22 46 47 7 9 12 10 14 9 11 13 30 16 17 18 19 31 20 32 22 23 21 33 24 35 25 36 37 21 38 39 27 28 40 26 41 26 42 29 43 29 44 45 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 8 11 13 9 6 30 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 6.8113 0.4762 -0.0607 -3.2731 -1.1926 -0.6429 -1.6673 1.3909 0.7596 -2.9861 2.8186 -0.9355 0.5581 -1.4039 -0.9049 -4.0033 3.2698 3.7164 -2.2554 -2.4404 -3.7417 -1.4579 -1.18 4.6185 5.065 5.5162 -2.2861 -2.0079 -2.5609 1.3106 -0.1691 -0.398 -5.0313 0.1127 2.5842 3.3835 -2.5443 -2.2332 -4.5566 -0.7966 4.9701 5.7645 -2.7239 -2.223 -3.2056 -1.6104 -0.6162 -0.0088 -0.7048 -1.2319 2.6552 -2.5305 2.1089 2.0063 0.6439 1.8376 2.2924 0.4718 2.4826 -0.5025 1.6303 -2.3603 2.1903 0.7428 0.0384 2.7425 1.5361 1.8165 -2.9944 -2.8357 0.58 -0.1244 0.1465 -4.104 -3.9454 -4.5796 2.7063 2.5729 1.4078 2.4045 -0.9292 1.0766 -0.1739 3.0386 1.2453 1.7453 -2.4088 0.7898 -0.461 -4.6079 -4.3169 -5.4436 -3.0066 -1.7198 -0.8252 2.1826 -0.0335 1.3632 -2.3066 0.6382 -0.3124 0.4467 0.3322 0.0988 0.1107 1.942 0.9742 -1.6406 0.1137 -0.8462 -1.1811 1.0863 2.2502 -2.5648 -2.1666 -0.9987 1.3959 -1.4974 0.7702 -0.5216 -0.829 1.5656 0.4532 -0.0247 2.705 -1.9875 -0.5595 -0.9868 -1.9564 2.0993 3.2533 -3.59 -2.881 2.3104 -2.5032 1.5298 -1.687 2.5634 0.5855 -3.0958 -2.4744 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C0EC800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.2192 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18056771931983065926 10764073 3 15332432866369648470 11456790 92 11383535868356208581 11578080 2 17630041796253819280 11991303 11 18187937148419257367 121448 382 18270106920854064977 12160290 23 18338502131832916634 12788726 201 18193282012471569674 13052359 8 18408598158625017834 13149001 5 18270380802381610344 133893 2 17546154208836140497 13583140 156 16878237376647087184 13692115 46 17843434939741928551 13911987 19 18187646839016851828 14251757 5 18337387248580654063 14713325 29 18412832412411397918 15775530 1 17843955073673070368 17138139 8 17982692447345120775 17980427 23 13841141073773187313 1813 80 17768549522404817934 20587220 17 11534363428801773223 21033648 144 18410571804348211340 21033650 10 17273983433054381384 21049683 271 17328029175134105044 21344244 181 18200318693209775663 21792938 131 17344039920161193927 23419403 2 15547479727217615933 23559900 14 18342453730586590400 24893989 43 14580648499485299849 27425 322 17986971651526646624 4058900 60 18048591526464265581 437795 70 18127388259239310767 4409770 3 18412548729731748283 469060 322 17603877727517622929 5080951 261 18408599288697120274 59025328 239 16980371255989277959 59755656 520 18268999700071112088 6669772 16 18192152594881269974 6691757 9 18269827641449545314 7237137 82 18263651813221484828 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 568.72 8.86 5.43 2.28 18.09 6.83 0.27 -2.37 3.17 -9.2 -1 -1.52 -0.78 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1264.207 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 35 32 39 25 29 41 6 23 11 40 12 38 18 2 42 9 31 7 36 34 37 5 33 13 10 17 3 28 16 19 30 24 4 27 14 21 8 15 26 20 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.19 10 0.31 11 0.03 12 -0.15 13 0.62 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.57 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.4 5 -0.9 6 0.03 8 -0.01 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 11 17 18 24 25 26 rings 6 15 22 23 27 28 29 rings 6 4 6 7 10 12 19 rings 6 7 10 14 16 20 21 rings 29 0 0 0 1 0 1 0 1 2