60152157 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 61 62 63 64 65 66 67 68 69 70 71 72 16 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 15 15 16 16 16 17 18 19 19 20 21 22 22 23 23 24 24 25 26 26 27 27 28 29 30 32 32 33 34 34 35 35 36 36 37 38 38 38 39 39 39 40 40 40 41 41 41 12 19 11 13 14 15 21 38 29 39 30 40 31 41 12 20 12 18 24 17 22 23 17 21 14 42 43 44 45 18 32 25 26 27 46 47 20 34 35 28 25 48 28 49 33 51 50 30 52 29 53 54 31 31 33 55 56 36 57 37 58 37 59 60 61 62 63 64 65 66 67 68 69 70 71 72 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 22 10 48 25 16 50 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 6.8453 -0.9035 0.872 -2.0067 -5.4348 -3.1056 -3.9146 5.82 4.3669 -4.2316 -2.18 5.5887 -0.752 0.7215 2.015 -4.9721 -2.9305 3.1948 7.8092 7.0899 -2.7305 -5.0152 -4.7819 4.3592 -5.3481 -4.2072 -5.3822 -4.0316 -5.0275 -3.8527 -4.2627 2.0073 3.1795 9.1083 7.6945 9.6834 8.9875 -2.6428 -6.2131 -2.7281 -2.6879 -1.3039 -1.1499 1.1352 1.234 -2.487 3.2256 -5.3666 -5.7953 -5.922 5.2404 -3.9159 -5.9906 -4.5236 1.0914 3.1737 9.6576 7.1599 10.6881 9.451 -2.8798 -3.518 -1.9247 -6.4437 -7.1712 -5.648 -2.14 -2.0785 -3.6013 -1.8447 -2.718 -2.5493 -1.4488 2.1207 -0.8213 4.2983 -1.0479 -3.7886 -3.2949 0.5091 -1.4441 2.27 2.5361 -0.7066 0.789 0.5076 -1.4811 -0.6775 1.8574 -0.768 -0.033 0.9094 3.6273 1.5628 3.3614 -2.8333 0.2513 -1.8083 -0.4259 4.04 -1.3051 -2.6879 -2.4361 -2.8703 -3.5464 0.225 2.1533 1.4639 2.417 5.4022 0.1295 -3.9718 -3.0342 0.6629 0.0582 1.2197 0.6548 1.0277 0.3115 2.1582 3.6933 -0.1816 -3.4225 -1.9521 0.4566 4.8775 -3.431 -4.6287 -0.5143 2.9051 1.6839 3.3751 6.2004 5.0843 5.817 0.1793 0.0782 1.0357 -4.8942 -3.1627 -4.1174 -3.0785 -2.0551 -3.8026 -0.837 -0.0382 1.1582 1.299 2.1789 -0.9834 1.6188 0.4925 0.2737 -1.5606 -0.3125 0.0551 0.4384 0.6607 0.8261 -1.4278 -1.2727 0.613 -0.6382 0.1028 0.3598 -2.5613 -0.8884 0.1476 -2.5082 -1.7139 -0.1185 0.0719 0.9047 -0.6908 0.6186 0.7 0.361 -1.1046 0.3858 -0.8107 -0.0753 1.9401 2.385 -2.3468 2.2973 1.3785 -0.2758 1.3846 -0.2995 -1.8183 0.7348 -3.4001 -1.1018 -3.3235 -0.0867 -2.7495 0.0496 0.5541 0.8659 0.2691 -1.6794 0.9594 -1.1622 0.1437 1.2284 2.5169 2.6551 3.4544 1.8565 2.1408 -2.3964 -2.6979 -2.9919 1.6004 2.7858 3.0626 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395D95D00000016 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 172.4678 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.989 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10454371 7 18410291402643209004 10462674 296 17625244691252033582 10669705 176 18335139779143471086 11200772 71 18409720742843637854 11621639 254 18194686093505473988 12821665 9 18409163294864758764 14856354 85 15410621431701745950 15064986 266 18337957775277949775 15274700 242 17604141515687400755 15276724 80 18410296869641029395 15289351 153 18410286988344899242 15361156 5 18411412934273022615 19246450 95 8286209357462716820 20766409 102 18189347934235123396 21895439 516 17988371352326373254 335507 130 18335146414425123852 4073 2 18335138644470296872 437795 83 18410575093907420612 4616759 239 17894623803327293138 469060 322 15430618147335319539 50677037 204 18187926110590716380 5265222 85 18263637373800392381 6036956 94 18194955237225012821 70634741 139 18260546718948337997 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 807.41 25.38 6.16 2.1 67.28 3.17 -0.18 8.81 -5.92 -7.79 1.38 -4.83 -0.41 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1748.03 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 445.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 22 79 31 67 33 3 13 62 7 56 20 76 6 66 80 68 47 46 11 55 18 26 27 29 51 71 1 45 34 38 69 2 77 54 41 19 59 64 8 48 32 44 58 40 37 63 9 74 17 73 39 53 61 78 15 50 35 25 43 57 52 75 12 42 24 49 60 65 70 14 72 30 28 16 36 10 23 21 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.08 10 0.03 11 0.08 12 0.33 13 0.28 14 0.28 15 0.08 16 0.03 17 -0.15 18 -0.15 19 0.04 2 -0.36 20 0.23 21 0.08 22 -0.18 23 -0.15 24 -0.15 25 -0.18 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.08 31 0.08 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.36 40 0.28 41 0.28 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 7 -0.36 8 -0.57 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 1 8 12 19 20 rings 6 10 11 17 21 23 28 rings 6 16 26 27 29 30 31 rings 6 19 20 34 35 36 37 rings 6 9 15 18 24 32 33 rings 41 0 0 0 1 1 0 0 1 1