62329049 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 16 16 16 17 17 19 19 20 21 21 21 6 9 15 7 15 30 18 21 37 18 20 8 22 23 10 11 16 24 25 12 13 12 26 13 27 28 29 15 17 19 31 32 33 18 34 20 35 36 38 39 40 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 -5.1141 1.2726 0.3492 6.0985 5.3418 -5.9552 -1.025 -7.2109 -3.7732 -1.5064 -1.9179 -2.8804 -3.2919 2.7602 1.3871 -8.1508 3.794 5.0553 3.0158 4.3118 7.4396 -5.4593 -6.2192 -6.9341 -7.7268 -0.881 -1.5565 -3.251 -3.9513 0.5942 -9.0457 -7.6683 -8.4678 3.6199 2.2659 4.5658 5.9242 7.8628 7.4932 8.0686 -0.4624 -1.6864 0.4454 -1.0538 1.0912 0.3864 0.2175 -0.3822 -0.2394 -1.069 1.2755 -1.2975 1.0472 0.0616 -0.4852 0.4566 -0.7611 -0.2029 1.3986 1.8602 -0.6003 0.703 1.2698 -1.2936 -0.7179 -1.9389 2.2843 -2.3015 1.9029 1.4057 -0.1189 0.7666 1.3554 -1.8071 2.0851 2.8926 -2.0526 -0.2372 0.1999 -1.4239 0.508 0.5839 0.2206 -0.8025 -0.0935 -0.2717 0.2928 -0.6536 0.4373 0.5355 0.1225 0.6077 0.1946 0.2056 0.3649 -1.5009 -0.2279 -0.3599 0.4897 0.3256 -0.9786 -1.1986 0.3212 -1.1971 0.254 0.6779 -0.061 0.7968 0.084 -0.0032 -1.7573 -2.4333 -0.9624 -0.4618 0.8649 0.5421 -0.7737 -0.0364 -1.7239 -1.3308 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03B710D900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.3575 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17203611488993790279 106641 1 11239992356657603318 10968037 39 18334577949907403971 11315181 36 18335149699489315721 12011746 2 18408602565614780801 12236239 1 17203614782669385945 13533116 47 17458614571613455563 13668630 136 16702027456829731926 13685833 64 11024110958115271509 14123256 10 18410009932145743887 14251757 52 16225771843617202932 14251764 46 18410292510180041235 15048467 5 14129058110733116311 15183329 4 18410576158515744531 15690457 1 16200429156779125646 16120349 18 17703504481149568760 17834072 8 18407761434497381446 200 152 17775569731984927121 20645477 70 18131358471236051854 20735858 18 11239997858763754605 21095123 145 16081382852009287945 21150785 3 16343701079703318529 21267235 1 18411710888796154897 21315759 40 16630529531237327407 21344244 246 17489035838442033846 220451 1 13840263718969880489 221357 26 18342458132158026368 2215653 11 18412826897578060825 22224240 67 7997680962251697188 23035841 295 15554446314996483535 23559900 14 18339078297490411152 29717793 49 17917997174049422348 300161 21 17749102305772766323 3004659 81 18409449185341961424 335352 9 18413112758539398286 3545911 37 18260551125442092483 4073 2 18114470071301726506 4214541 1 18412269415228991728 4325135 7 18060418006544053135 542803 24 15068340128958674896 59755656 215 18334579014584877510 59755656 520 17749384892993727395 6438161 24 18336823105512729794 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 20.71 1.45 0.92 11.71 0.22 0.2 -0.39 9.74 -1.13 -0.19 0.57 -0.07 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 850.049 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 20 32 39 26 15 14 17 35 38 13 36 21 23 33 27 12 37 10 8 34 19 11 31 5 24 18 4 29 25 7 2 30 16 28 3 9 6 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.54 17 -0.15 18 0.41 19 -0.15 2 -0.57 20 0.16 21 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.37 34 0.15 35 0.15 36 0.15 37 0.4 4 -0.87 5 -0.62 6 0.28 7 0.12 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 donor 1 4 donor 3 4 5 18 cation 6 5 14 17 18 19 20 rings 6 7 9 10 11 12 13 rings 21 0 0 0 0 0 0 0 1 4