439531 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 31 31 32 32 32 33 33 34 34 35 35 36 36 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 22 25 22 26 25 27 32 34 33 34 23 71 24 73 28 74 29 75 30 76 39 40 40 44 31 77 35 78 36 79 37 80 38 83 41 84 42 85 43 86 45 87 23 31 24 46 26 47 28 48 38 49 29 33 50 30 51 30 52 53 54 55 35 39 56 57 58 36 59 37 60 37 61 62 63 64 65 66 41 67 42 68 43 69 44 70 45 72 81 82 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 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 22 1 23 2 31 2 1 23 6 24 22 46 2 1 24 7 23 26 47 1 1 25 1 3 28 48 1 1 26 2 24 38 49 1 1 27 3 29 33 50 1 1 28 8 25 30 51 1 1 29 9 30 27 52 2 1 30 10 29 28 53 2 1 32 4 35 39 56 1 1 34 4 36 5 59 2 1 35 14 32 37 60 1 1 36 15 34 37 61 1 1 37 16 35 36 62 1 1 40 11 12 41 67 1 1 41 18 40 42 68 1 1 42 19 43 41 69 2 1 43 20 44 42 70 2 1 44 12 43 45 72 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 2.4731 2.3617 2.0254 -1.3131 0.6495 4.2479 5.7681 2.1907 1.5542 -1.2009 -2.2188 -4.5292 1.3797 -1.11 1.3986 1.4725 5.0499 -2.5834 -3.7379 -5.8615 -5.0663 2.4374 3.762 4.6504 1.4912 3.6962 1.1096 1.0496 0.5298 0.0496 1.2379 -0.7908 0.046 -0.3179 -0.1178 0.3724 0.9587 3.9649 -1.9532 -3.5333 -3.6231 -3.5153 -4.5432 -4.4157 -5.4958 3.6865 5.0185 0.6084 3.7384 1.7271 0.6108 -0.2849 -0.1007 1.1878 0.2784 -0.0505 -0.4256 -0.7376 -0.8204 0.3191 -0.3418 1.8018 3.0944 4.2147 -2.8391 -1.6955 -3.7368 -4.573 -2.4992 -4.4168 3.5816 -3.4316 5.4473 1.8812 1.8029 -1.8302 0.6149 -1.6446 0.9844 1.8213 -6.4442 -5.652 5.1947 -2.6848 -3.6761 -6.0721 -5.766 -2.2525 -0.0442 -0.8513 2.4505 1.7648 -2.8754 -0.1859 -3.6991 -1.9593 -2.4016 0.4659 0.5443 -3.1541 4.5735 4.4017 5.2783 2.049 -1.8341 -3.5333 -1.9099 1.8489 -1.431 -1.5496 -0.6445 -1.8456 0.5027 -0.3571 -3.0755 -1.4959 -2.6985 -1.8066 2.2675 0.5372 2.8007 3.5523 4.1091 4.0073 1.1456 1.8366 0.1023 -1.4127 -2.1407 -1.5837 -0.0577 0.5613 -1.1612 -1.1583 -1.4473 1.27 0.2768 -3.804 -1.1175 -3.559 -1.1666 -1.7034 1.4585 0.0893 0.7271 2.9512 3.4089 4.9404 3.3088 1.7059 0.4049 2.4447 1.9496 0.5822 -1.6764 -2.0326 -2.054 -3.4079 0.202 0.2435 -4.4938 -1.2163 -2.178 -3.3622 4.5864 4.4536 5.1887 0.6684 -0.0338 2.4517 -1.3436 -3.9678 -1.3518 2.2218 0.1912 0.9806 -1.6318 -0.4877 -1.6188 2.1742 2.0171 -2.1467 -4.3595 -2.0379 1.4885 0.9819 2.6314 1.4672 -2.0023 0.7367 -0.2511 2.9846 0.9706 0.2262 -1.6015 1.3593 2.1062 1.2795 -0.76 0.9669 -2.6175 -1.5559 -3.4742 -2.6513 2.2153 0.8376 -1.9836 -1.453 1.338 -1.0597 0.3485 -0.3828 1.7257 1.9081 2.1079 0.768 -0.2209 -0.3171 -1.1979 3.13 0.3845 -0.2588 1.7503 -3.2669 -0.8633 -4.1023 -3.3147 3.1038 1.7034 0.812 -1.1073 -2.7279 -2.4164 2.332 -1.0959 0.355 -0.7301 -1.1483 1.505 2.7846 2.8741 2.5881 0.371 -1.2019 2.6406 -0.729 2.8282 -2.6138 -4.9354 -2.7445 3.1945 0.6556 -2.8806 1.64 -0.6616 -2.1032 -1.1243 3.8181 0.1028 0.9935 -2.1645 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B4EB00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 143.4329 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 198.262 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 16462449086969617778 11582403 64 17115536462675672862 11828532 37 17531247293086983749 12160290 23 17613458648536048825 14068700 675 17750783355724734890 17809404 112 18341057333143839839 17974551 9 17968370264626834663 19319366 153 17257366878341757435 20600515 1 18188779331803527353 20764821 26 17619638986099279243 21860390 5 18336837497325406082 35225 105 17542212472482815311 469060 322 17341769471024488973 46939830 39 16950568800651094188 563151 248 17626392586371934336 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 802.82 9.45 6.02 3.58 5.48 6.28 1.89 -3.67 -4.4 -1.49 0.57 -1.25 -2.72 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1673.408 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 448.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 38 43 45 24 46 48 37 29 52 19 5 41 33 44 28 10 26 25 39 14 51 22 32 35 4 8 36 50 9 11 23 12 27 49 21 40 17 18 47 31 42 34 6 13 30 7 15 16 3 20 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 59 1 -0.56 10 -0.68 11 -0.56 12 -0.56 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 -0.68 18 -0.68 19 -0.68 2 -0.56 20 -0.68 21 -0.68 22 0.56 23 0.28 24 0.28 25 0.56 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.56 35 0.28 36 0.28 37 0.28 38 0.28 39 0.28 4 -0.56 40 0.56 41 0.28 42 0.28 43 0.28 44 0.28 45 0.28 5 -0.56 6 -0.68 7 -0.68 71 0.4 73 0.4 74 0.4 75 0.4 76 0.4 77 0.4 78 0.4 79 0.4 8 -0.68 80 0.4 83 0.4 84 0.4 85 0.4 86 0.4 87 0.4 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 39 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 17 acceptor 1 17 donor 1 18 acceptor 1 18 donor 1 19 acceptor 1 19 donor 1 2 acceptor 1 20 acceptor 1 20 donor 1 21 acceptor 1 21 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 2 22 23 24 26 rings 6 12 40 41 42 43 44 rings 6 3 25 27 28 29 30 rings 6 4 32 34 35 36 37 rings 45 19 19 0 0 0 0 0 1 1