55677494 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 8 8 8 7 7 7 7 7 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 2 2 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 11 11 12 12 13 14 15 16 16 16 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 14 20 13 24 17 10 17 32 6 7 16 18 8 18 10 11 12 28 29 13 30 15 31 14 15 33 17 34 35 19 21 22 23 36 37 25 38 26 39 40 41 42 43 44 45 27 46 27 47 48 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 41 42 43 44 45 46 47 48 -3.3753 -4.0346 -0.6485 -0.4997 2.2454 2.0762 3.1293 3.5839 -2.2979 -1.9083 -2.992 -1.9673 -3.3555 -3.025 -2.3308 1.521 0.0152 2.9358 3.1666 -2.5218 4.0825 2.4756 -2.5661 -4.3335 4.3076 2.7007 3.6167 -2.1202 -2.4895 -3.2205 -1.4318 0.134 -2.0794 1.8134 1.837 -2.8698 -1.4762 4.6359 1.7539 -2.2331 -3.5905 -1.9292 -3.4226 -5.0014 -4.8741 5.0206 2.1622 3.7917 -2.5638 -0.3631 3.7491 2.8925 2.4216 1.2355 2.4512 1.2067 1.2578 2.6382 1.08 0.1533 -0.2022 -1.3066 -1.1288 3.5955 3.4315 0.5061 -0.8933 -3.6308 -1.5845 -1.5613 -4.726 0.8171 -2.9438 -2.9205 -3.6118 2.761 3.4016 1.974 0.2809 2.6377 -1.9563 4.4324 3.8366 -4.0212 -3.3097 -1.0913 -1.0547 -4.3462 -5.0888 -5.5673 1.3228 1.4853 0.5029 -3.4824 -3.4412 -4.6701 0.1361 1.7007 0.8309 -1.3231 0.1796 -0.4218 1.1867 1.2675 -1.0774 -1.521 0.1193 -1.8628 0.5308 -0.2545 -1.4514 -0.2324 -0.1526 0.2941 0.0694 -0.2731 0.8624 -0.9416 0.7711 2.4439 0.6446 -1.1594 -0.3664 -2.5893 -0.9908 0.6894 -2.7999 -2.0752 -2.1081 0.4114 -1.2531 -1.2357 -0.3625 1.6577 -1.5776 1.7428 0.9059 0.4838 2.7824 1.8897 3.3429 1.262 -1.9459 -0.5359 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0351923600000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.0009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 18261117326818223666 11135609 12 18188494554155559496 12156800 1 14209329305454194324 12553582 1 18341615863274642326 12633257 1 18342466893701393063 12712778 12 17683220501139751746 13122387 1 16826144439372049478 13402501 40 17908975509445166076 1361 2 17112125803292278051 14251757 5 18194416489423100982 14725015 67 18049985715444214077 15322534 239 16754659682318849446 17974551 9 17918000472927197729 19315092 285 16123816350386583068 19930381 70 18048874392577609843 20775530 9 18410571820535770550 3383291 50 18050269385449782733 3493558 16 15836225615778301707 3737641 26 18339934744603749060 404807 14 18268424638822074207 445580 42 17831011330579639770 5309563 4 18048872193506686927 56633871 153 18411142429038256171 6287921 2 18124329447375073415 7097593 13 18268723860244435605 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.13 8.9 6.26 1.63 3.8 1.48 -0.27 5.75 -3.22 0.12 -0.19 -1.52 -0.26 1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1091.064 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 8 26 81 59 79 27 73 66 17 24 3 75 57 93 11 35 56 92 36 61 10 1 46 52 83 69 15 2 19 13 20 60 23 39 12 31 48 4 42 25 88 45 7 38 91 70 50 95 64 32 62 14 82 94 65 84 41 97 30 34 58 80 18 16 87 44 85 43 90 22 68 6 28 96 63 33 49 74 21 89 47 78 76 67 77 55 72 51 37 5 29 53 71 86 40 54 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.36 10 0.44 11 -0.15 12 -0.15 13 0.08 14 0.08 15 -0.15 16 0.32 17 0.57 18 0.46 19 0.05 2 -0.36 20 0.28 21 -0.15 22 -0.15 24 0.28 25 -0.15 26 -0.15 27 -0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 38 0.15 39 0.15 4 -0.73 46 0.15 47 0.15 48 0.15 5 0.58 6 -0.71 7 -0.42 8 -0.23 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 6 8 18 cation 5 5 6 7 8 18 rings 6 19 21 22 25 26 27 rings 6 9 11 12 13 14 15 rings 27 0 0 0 0 0 0 0 1 2