70171739 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 55 56 57 58 59 60 8 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 12 12 14 9 36 10 39 13 50 19 8 19 33 9 12 26 10 27 11 28 13 29 30 31 32 15 34 35 16 37 38 17 40 41 18 42 43 20 44 45 23 21 46 47 22 48 49 24 51 52 53 54 55 25 56 57 58 59 60 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 9 12 26 1 1 9 3 10 8 27 2 1 10 4 9 11 28 1 1 11 1 10 13 29 1 1 12 1 8 2 30 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 55 56 57 58 59 60 2.5743 1.2052 3.3804 1.8916 1.4153 5.2076 4.6532 3.2239 2.6346 2.6171 1.9493 2.5351 2.0413 0.6841 -0.7343 -1.6758 -3.1008 -4.0466 5.5199 -5.4823 -6.4442 -7.8755 6.9454 -8.8454 -10.2735 3.0635 1.6094 3.6371 0.8852 3.0935 3.0864 1.543 5.0248 1.3112 0.6821 3.3695 -0.7125 -1.1149 0.9733 -1.3135 -1.6803 -3.4661 -3.0998 -3.665 -4.0526 -5.4837 -5.8458 -6.1152 -6.4171 1.4879 -7.9079 -8.191 7.2075 7.6171 7.0684 -8.55 -8.8039 -10.3569 -10.6106 -10.9499 0.5016 -1.1307 1.1114 3.0703 2.3511 -2.5393 -0.2886 -0.4196 0.8157 2.0229 1.6484 -0.67 2.7766 -1.7993 -2.2797 -1.1261 -1.6284 -0.4711 -1.3657 -0.9204 0.242 -0.2592 -0.9531 0.9018 0.4094 -1.2848 0.601 2.3891 1.422 -1.4487 3.006 3.6826 0.629 -2.6662 -1.1212 0.3171 -2.987 -2.8164 2.7727 -0.6097 -0.3926 -2.1572 -2.3475 0.0756 0.2358 -1.5917 -1.5063 0.8039 0.9317 3.0817 -0.9342 -0.8397 -0.0913 -1.7795 -0.6936 1.4719 1.5875 -0.256 -0.1361 1.2557 -1.3455 -0.3002 2.686 1.2075 -2.9814 0.8378 0.6277 0.8195 1.5078 0.5682 -0.7614 -0.5254 -1.785 -1.4397 -1.1574 -0.799 -0.5526 -0.2242 0.6544 0.0617 0.3173 0.5245 0.4025 0.7421 0.9148 1.4759 1.8359 0.4072 -0.6108 -1.0607 -2.0184 -1.4271 0.4001 -1.6788 -2.3011 3.2469 -0.3193 -2.034 1.3249 0.0979 -1.6145 -1.4412 0.2752 0.6471 -1.0632 0.9294 -0.7918 1.1996 -0.5349 -3.6189 1.3884 -0.3511 1.0231 0.6511 -0.6525 1.6306 -0.1122 1.78 0.0276 1.0706 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042EBC5B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.3992 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.95 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18273206505407039871 11135609 127 12607103137571887723 12778500 126 18409729573359552218 13150687 139 9222946024277388480 13968360 50 12031792457329862996 15183329 4 14548746123425425379 15419008 145 18269551642255463081 15840311 113 18412828014950338684 17810953 82 18201157745531003913 20715895 44 17775565364483468835 20721686 124 15554450682408616356 20721686 146 16916214628788089568 20812841 46 18200876175870470755 21150785 3 10879988056879974139 21521239 73 11530751554472629160 21774942 28 15984833579968731091 22956985 138 11548948350651847470 2838139 119 18201712952185664597 3472631 163 16773793740716449959 445580 126 17704071773061666427 57359948 33 13326585008283792363 57634706 306 11311184630998099674 58260988 587 16081666590032629652 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 474.29 23.02 2.78 1.84 69.49 1.23 0.54 -0.37 -11.79 -3.46 0.84 -2.15 1.24 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 914.422 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 31 49 70 42 51 27 22 13 5 45 15 30 55 14 46 17 36 58 69 24 54 57 39 32 71 56 38 29 40 11 60 4 21 34 65 64 43 61 48 67 44 23 16 59 26 41 35 53 7 37 52 63 9 28 20 66 8 68 18 19 62 10 33 50 25 12 47 6 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.28 19 0.57 2 -0.56 23 0.06 3 -0.68 33 0.37 36 0.4 39 0.4 4 -0.68 5 -0.68 50 0.4 6 -0.57 7 -0.73 8 0.3 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings 25 5 5 0 0 0 0 0 1 2