54741876 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 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 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 5 6 6 7 7 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 16 16 18 18 18 19 20 20 20 21 22 22 22 23 24 24 26 26 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 35 36 36 36 14 25 13 49 15 17 19 21 51 23 56 25 10 12 14 37 13 16 38 12 15 17 18 19 39 15 20 21 22 17 23 40 41 42 26 43 44 45 24 46 47 48 27 25 28 29 50 30 52 53 54 55 31 57 32 58 33 59 34 60 35 61 36 62 63 64 65 66 67 68 1 1 1 1 2 2 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 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 9 10 12 14 37 1 1 10 9 13 16 38 3 1 11 12 15 17 18 1 1 12 9 19 11 39 2 1 13 2 10 15 20 1 1 14 1 9 21 22 1 1 16 10 17 23 7 27 3 1 26 19 50 29 57 31 2 1 27 23 52 30 58 32 2 1 31 29 59 33 61 35 2 1 32 30 60 34 62 36 2 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 0.5603 -0.501 -0.6217 1.8964 -2.8571 -2.6155 3.5325 0.3585 -0.4909 0.8134 -0.1638 -1.0163 0.4774 -0.2856 -0.1481 1.809 1.2645 -0.6645 -2.4718 1.6924 -1.5278 0.4013 3.0284 -1.4461 -0.0986 -3.4134 3.9127 -2.431 -4.7284 5.1467 -5.6827 5.9781 -7.0008 7.211 -7.9959 8.0789 -1.2356 1.1725 -0.926 0.0066 -0.7128 -1.6593 2.1686 1.3947 2.4389 1.4654 0.3623 -0.085 -0.6814 -3.0023 -3.3226 3.6413 -2.6429 -3.3819 -2.036 2.979 -5.1261 5.5691 -5.2941 5.571 -7.3993 7.6313 -8.528 -8.7285 -7.5263 7.594 9.0101 8.3285 -1.5758 3.3975 3.8344 0.4601 1.9786 -1.3294 0.3515 -3.4712 0.5527 1.4098 1.4372 0.5102 2.8758 -0.8642 2.8355 0.8433 0.8632 1.4833 0.8833 3.8033 -1.6692 -0.8384 0.3712 -2.726 -2.6695 -0.1513 -0.1544 -3.784 0.097 -0.6429 -0.8742 -1.1536 -0.6371 -1.6425 -1.6315 -2.1725 1.035 1.4435 -0.4867 2.0817 0.4794 1.935 3.7982 4.84 3.531 -0.6069 -1.8316 -0.1402 4.3191 -1.0984 -1.9761 -0.2 -3.7986 -3.6463 -4.7649 0.8892 1.0547 -0.6691 -1.8376 -1.134 0.3232 -1.6685 -1.2224 -1.8521 -2.5728 -2.116 -1.5998 -3.2196 0.8567 1.784 -1.0422 -2.0611 0.1265 2.5184 1.8678 -0.4286 1.2276 1.2966 -1.1559 -0.2416 0.8937 1.7767 -0.506 0.3051 -1.0931 -2.5982 -0.2756 0.9105 1.7639 3.1379 0.5795 0.9557 0.3683 -0.7872 -0.447 0.6433 -0.852 -0.2411 -1.3396 -1.3095 -1.4091 -1.11 -1.9106 -2.2039 1.877 2.3269 -0.6806 -3.2257 -3.0345 -2.6736 1.8972 0.7132 0.158 3.0755 3.6042 3.8276 1.5316 -1.1181 2.3627 -1.4846 -0.4307 1.1646 0.9264 2.4527 -0.5264 0.7603 -1.6605 -2.3174 -1.0903 -0.1075 -2.7748 -1.1282 -2.2134 -3.1836 -2.2507 -2.0068 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03434B7400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.5476 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.9 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18337687368585370422 10162869 55 10879989204247613693 10483366 6 18410009918829059535 10930396 42 18194091171841797560 11578080 2 17901382617040833085 12788726 201 18263078825813298712 13383665 225 16661473006291237487 14068700 675 17775287161775770616 15927050 60 17765161565917012032 17492 54 17458060439285628441 19958102 18 18042133068483179902 20775438 99 17839435015161094774 21307412 95 18411426123896458558 21344244 181 18341325669288279239 22899556 105 18198906916322925918 23559900 14 18335989740165420316 23576562 1 16951136204322363887 469060 322 14333414441272980162 484989 97 18042411395127575819 563151 40 18050858718892197689 57527306 92 14779264215507202382 58260988 647 17846779615501159794 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 693.91 13.45 4.14 2.47 3.7 1.24 0.57 -12.93 -13.89 0.14 0.69 0.01 -0.43 1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1489.229 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 380.3 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 8 7 10 6 4 9 2 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.43 10 0.14 11 0.12 12 0.06 13 0.34 14 0.42 15 0.45 16 -0.12 17 0.49 19 0.49 2 -0.68 21 -0.06 23 0.08 24 -0.12 25 0.71 26 -0.14 27 -0.15 28 0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.29 34 -0.29 35 0.14 36 0.14 4 -0.57 49 0.4 5 -0.57 50 0.15 51 0.45 52 0.15 56 0.45 57 0.15 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.15 62 0.15 7 -0.53 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 35 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 14 21 24 25 rings 8 9 10 11 12 13 15 16 17 rings 36 6 5 1 5 4 1 0 1 231