114924 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 16 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 16 18 19 51 19 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 44 45 46 47 48 19 49 50 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 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 6.8886 8.3605 9.3724 -2.2407 -3.4404 -0.9086 -4.7792 0.2946 -6.0257 1.6017 -7.3594 2.8009 -8.5704 4.1456 -9.9009 5.3327 -11.107 7.1348 8.4003 -2.1893 -2.3928 -3.3086 -3.4714 -0.9579 -0.7646 -4.8763 -4.7616 0.1665 0.3401 -5.9116 -6.0642 1.7377 1.551 -7.3398 -7.468 2.6776 2.8183 -8.4584 -8.5906 4.1157 4.2555 -9.8794 -10.0242 5.231 5.3762 -11.1823 -12.0281 -11.0359 6.2961 7.2193 9.195 -0.9836 2.528 0.6033 -0.5855 0.1409 -0.2182 -0.2713 -0.9261 0.3569 -0.5019 -0.0025 -1.2341 0.6128 -0.7947 0.2572 -1.5509 0.8849 0.4991 1.1858 -0.3533 -1.6687 1.2238 -0.064 -0.465 0.8673 -1.3629 -0.0186 -2.0115 -0.6922 1.4482 0.0624 0.5805 -0.7129 0.3292 -1.0939 -2.3138 -1.0654 1.7039 0.2765 -0.946 0.2829 0.5812 -0.8324 -2.6198 -1.4406 0.5545 0.5982 1.9771 1.1831 0.2427 2.9635 0.5008 -0.2731 0.3876 -0.3481 0.2649 0.3135 -0.3564 -0.3143 0.2763 0.361 -0.3869 -0.2456 0.3187 0.3446 -0.3498 -0.2469 0.332 -0.5025 -0.0759 -1.4189 -0.2657 0.1519 1.3421 1.3813 0.2455 -0.299 -1.424 -0.2246 -1.3847 0.2639 1.3327 0.2492 1.4359 -1.4322 -0.4026 -0.0951 -1.3296 0.3393 1.3625 1.4315 0.1755 -1.3971 -0.3565 -0.0314 -1.3353 1.3728 -0.1847 0.3225 -0.3491 -1.562 0.003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001C0EC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.4934 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.355 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 17894632552534162663 11211813 74 17774998034059285352 11315181 36 18272374170735759083 11638347 137 12829203374122674552 12838862 33 16153702138024921779 14251764 18 17846780689216279147 14251764 46 18335421253640211515 14344974 52 17274815904325234185 14428016 248 18202849842634600297 15061470 23 18408884011344846133 155225 1 18412262861858003544 15690457 1 8142086451156036872 15773216 30 15123243073976825436 16120349 18 18409728482744054476 20812841 46 17894908530416958248 21095086 128 9871749092036837879 21150785 3 17561084713700760526 21362267 2 18336532902308587701 21362267 313 18191299382400097339 21792934 111 16588024619346954852 22224240 67 17603304847315548594 232437 2 18335701611720099683 23521765 1 18342174441537139115 246663 6 11959731577346462918 28498 318 10592046851763809642 335352 9 17489301993570195447 33684 2 17561361756013116043 59520757 100 15267050502150750364 59521506 201 17271431720693143032 59682541 35 17603308154677119435 67123 10 18411136935769725079 8209 1 17632293455066727739 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 383.12 42.07 1.42 0.73 37.48 0.55 -0.01 19.56 -0.83 -4.17 0.1 0 -0.03 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 683.856 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 247.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 51 50 65 75 41 44 21 102 40 82 6 36 39 71 57 52 88 46 60 79 20 76 91 17 26 19 93 72 55 90 69 28 103 83 96 25 35 33 77 74 16 97 24 10 66 58 5 38 86 99 92 94 68 48 34 12 85 70 73 100 101 27 84 32 43 22 59 62 53 45 3 23 49 47 14 89 81 64 78 80 37 98 87 56 42 31 8 13 15 63 9 95 30 2 11 29 67 61 18 7 4 54 104 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 7 1 -0.46 16 0.23 18 0.29 19 0.66 2 -0.65 3 -0.57 51 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 19 anion 19 0 0 0 0 0 0 0 1 1