17586266 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 16 8 8 8 8 8 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 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 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 26 27 28 28 29 29 29 30 30 31 14 23 11 15 24 25 29 25 26 27 31 19 20 24 21 22 26 23 24 50 12 17 18 13 32 33 14 16 15 34 35 23 25 36 37 38 39 40 41 21 42 43 22 44 45 46 47 48 49 27 28 30 51 52 53 54 31 55 56 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 52 53 54 55 56 -2.6512 -6.5293 -0.0283 -1.4856 -3.6883 6.1151 6.0476 1.5696 4.3671 -0.6819 -6.8189 -5.6421 -4.3294 -4.2393 -5.3979 -3.0582 -8.0715 -7.1389 1.9626 2.6434 3.3263 3.9471 -2.0562 0.2426 -2.8077 5.6991 6.5922 7.9498 -1.1661 8.2593 7.0688 -5.7647 -5.6469 -5.1788 -5.6663 -8.3605 -7.9075 -8.9165 -6.267 -7.4926 -7.911 1.2222 1.9662 2.3548 2.7658 3.293 3.6147 3.8018 4.7491 -0.3635 8.6344 -1.6973 -1.4172 -0.0903 9.2287 6.7939 1.8593 1.6242 2.2901 -2.4148 -2.8957 -1.5036 0.3662 0.6201 -0.1909 0.0826 0.2904 -0.6572 -0.0166 1.3455 2.2802 -0.6494 -0.1621 0.288 -0.7942 1.578 -1.0612 1.1608 0.2561 1.0915 -2.0604 -0.6495 -0.0609 0.1602 -3.8038 0.7617 0.8655 -1.6053 -0.8766 3.165 2.6154 -1.1842 -0.1183 0.5041 0.5446 -0.6949 1.0305 -1.4154 -1.0648 2.5795 1.6179 -0.8721 -2.1091 1.1472 1.8696 -0.8715 -0.0801 -4.39 -4.1498 -3.9212 1.0801 1.2501 0.2395 -0.7099 0.6908 -0.1502 -0.566 1.4962 -1.4537 0.7392 0.7378 0.3127 -0.2362 -0.5853 -0.2747 -0.0846 -0.1102 -0.1592 -0.9991 1.2673 0.6586 1.0126 1.2865 0.3407 0.1194 0.593 -0.3121 0.7107 -0.2844 -0.2745 -0.2888 -1.5176 -2.1986 -0.0509 -1.6612 -0.7162 0.897 -0.7329 -2.082 -0.7897 1.8773 1.5969 1.4986 1.1715 -0.4037 0.6774 2.1016 2.3665 1.1473 -0.7456 0.5717 0.1989 0.5265 0.4668 -1.2956 -0.1338 -1.8727 -3.1697 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010C585A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.8921 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.885 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18124871510844388824 10076449 9 18341617027474919825 10299344 5 18260829284999475624 10674148 151 17704075079447616770 10940486 97 18336826519082769877 11524674 6 17275379919726120135 11638347 137 14261351370956266165 12236239 1 17968094196771044872 13165053 68 16663199453704859451 13914758 101 14692578693108760323 14251764 18 18408602548097541961 14617045 38 18411699876547831434 14840074 17 17749105590921574950 15183329 4 18413389826130570296 15276724 80 17458339711276861772 15301273 46 16343704318240508912 15361156 5 18187085100349157003 15510794 2 17418092127455845430 1577012 14 18187079581522208666 15849732 13 17749390364818147789 19301679 30 11599465550968015828 19319366 153 17822566123532918554 2026 5 16701190651883948310 21150785 3 17749111092785528944 21267235 1 18341894113068867873 21360443 120 18334857186584382427 21781055 127 17631475426736870945 21796203 349 18192460596040238201 22224240 67 14201400490740629960 23522609 53 18190762850902121072 23559900 14 18130213973445857560 23576562 1 18189621711970660716 249057 3 18411419544201297956 3004659 81 18411978079134099944 335352 9 18413102879829507927 3383291 50 17418089932057891335 34797466 226 17489584581033581160 4017518 198 17703791426875859319 4073 2 18188487007918431338 4149490 64 17095242506606542250 4325135 7 18187083945430027484 437815 12 17418376904466218360 5265222 85 18339364179261686294 58902169 19 17968100846171587108 59755656 215 18201719526736343286 6328613 192 18333171682729982180 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 591.66 24.86 2.59 1.28 18.09 2.05 0.27 -4.68 8.36 -2.7 0.08 2.11 -0.13 -1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1256.988 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 72 59 43 4 65 86 61 31 64 53 68 25 48 67 28 7 80 27 62 63 6 41 45 23 22 85 46 87 70 32 15 44 20 39 78 50 73 51 14 17 40 77 58 54 16 36 52 33 49 34 76 38 37 18 8 47 35 19 79 10 55 69 75 81 89 12 71 5 57 24 82 66 9 56 2 88 21 60 30 83 3 13 26 11 84 29 74 42 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.08 10 -0.49 11 0.28 12 0.18 13 -0.18 14 -0.14 15 0.46 16 -0.09 19 0.3 2 -0.56 20 0.3 21 0.3 22 0.3 23 0.1 24 0.69 25 0.81 26 0.71 27 0.05 28 -0.15 29 0.28 3 -0.57 30 -0.15 31 -0.01 4 -0.43 5 -0.57 50 0.37 51 0.15 55 0.15 56 0.15 6 -0.57 7 -0.28 8 -0.66 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 11 17 18 hydrophobe 5 1 13 14 16 23 rings 5 7 27 28 30 31 rings 6 2 11 12 13 14 15 rings 6 8 9 19 20 21 22 rings 31 0 0 0 0 0 0 0 1 4