20055473 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 48 49 50 51 52 53 54 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 20 20 21 21 22 23 24 24 25 26 26 27 27 27 28 29 29 29 10 18 16 25 22 28 25 28 9 14 20 8 10 11 12 9 17 30 13 31 16 32 14 33 34 15 18 15 35 36 37 38 21 19 39 19 40 22 41 24 42 43 23 44 23 45 26 46 27 47 48 49 50 51 29 52 53 54 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 8 10 11 12 1 1 8 7 17 9 30 2 1 9 6 8 13 31 1 1 10 1 16 7 32 2 1 16 2 19 10 39 2 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 48 49 50 51 52 53 54 -1.443 -2.6418 -2.7224 -2.9276 -3.6884 3.6728 0.8096 1.5505 2.7394 -0.5774 1.7626 0.3591 2.2638 3.0938 1.0248 -1.2333 0.6161 -0.8942 -0.6616 4.9618 0.4307 -1.4967 -0.8133 6.0642 -3.371 6.8394 -4.8257 -3.7926 -5.0997 1.9676 3.2677 -0.5062 1.2948 1.9757 3.0671 2.0322 2.9469 3.7792 -1.0279 1 -1.291 5.2329 4.9274 0.9087 -1.2603 6.2449 7.6252 6.7047 -5.1681 -5.4025 -4.9841 -5.1498 -5.9211 -5.2018 -0.2114 -1.8781 2.3898 -3.6102 1.6251 -0.408 -0.7147 -1.2651 -0.2908 -1.3133 -0.7092 0.6755 1.1688 0.0017 1.5992 -2.0972 -1.4742 0.9088 -1.836 0.2352 2.8533 2.141 3.1262 -0.4536 -2.7114 0.1454 -2.3658 2.0798 2.389 -2.257 -0.6655 -1.9944 -0.2365 -1.7486 1.8928 1.2131 1.0884 -0.241 -3.1661 -1.3699 -2.0222 0.1642 1.3074 3.619 4.1085 -1.5017 -0.4083 1.1892 -2.5029 -3.0283 -1.3341 3.4545 2.1419 1.7867 1.1377 -0.4761 0.97 1.0256 -1.0202 -0.0061 0.3605 -0.8677 -1.1525 0.6919 1.572 0.0545 -1.4693 1.2773 -0.731 -0.4747 -2.032 0.5743 -1.8428 -0.2386 -0.881 0.4469 -0.2773 0.5055 0.3236 1.4168 0.2223 0.1113 0.779 -0.6363 -2.0402 1.5498 2.4452 1.8564 -1.2956 -2.5421 1.3137 2.0986 -0.3151 -3.042 -2.7083 -1.3004 -0.0073 -1.4861 -0.4118 0.2795 1.9188 1.6776 -0.8064 0.8739 0.5467 1.0161 0.1005 1.685 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013205B100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.5715 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18270968925486064926 10948715 1 17986389984474085588 1100329 8 18408045112745400857 11578080 2 17488759890760489690 12035758 1 18339096912374544425 12107698 1 18337670944018306026 12422481 6 18128842839453935306 12788726 201 18265630955394183246 13140716 1 18411422842557093016 13583140 156 17167869634387298241 13782708 43 17703803496519651998 15042514 8 18409731746697393404 16945 1 18191043226197619380 17980427 23 18335422387437978652 1813 80 18270405035172319270 20600515 1 18341903956786270420 20691752 17 18050857619992012917 20905425 154 18050864500292217981 21033648 29 17703495666916484234 21041028 32 18194403522642059599 21236236 1 18413103970065561178 22182313 1 17845394205180546862 229495 10 16516795953923424575 23402539 116 18409165510782656878 23419403 2 14977952645309810071 23557571 272 18343023302276892594 23559900 14 18199202698188198478 25147074 1 18041290954013013484 3052486 1 18336555945171042263 3380486 145 18269573687810734473 34934 24 18261114028451709776 4340502 62 17774162288456139636 5104073 3 18339907270246323618 59554788 191 18410859901156215725 7471813 234 18193553595616046518 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 562.48 10 3.64 1.51 9.81 0.14 -0.31 -0.15 4.07 -6.03 -0.1 0.74 -0.34 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1239.392 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 19 14 8 4 13 12 2 10 9 5 3 20 7 6 11 15 16 17 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.36 10 0.28 12 -0.14 13 0.14 14 0.27 15 -0.14 16 0.42 17 -0.29 18 0.08 19 -0.29 2 -0.43 20 0.41 21 -0.15 22 0.08 23 -0.15 24 -0.29 25 0.66 26 -0.3 27 0.06 28 0.66 29 0.06 3 -0.23 4 -0.57 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.81 7 0.14 8 0.14 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 26 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 5 1 7 10 12 18 rings 6 12 15 18 21 22 23 rings 6 6 7 8 9 11 14 rings 6 7 8 10 16 17 19 rings 6 7 8 9 12 13 15 rings 29 5 5 0 0 0 0 0 1 1