49851326 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 8 8 8 7 7 7 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 17 17 19 19 20 20 21 21 22 23 23 24 24 24 25 25 26 27 27 28 28 28 29 29 30 30 31 32 33 33 34 34 35 35 36 15 18 22 9 12 15 9 14 22 18 20 50 31 32 62 9 10 11 13 37 12 38 39 16 17 19 18 40 14 21 23 20 41 42 43 44 45 46 27 47 24 48 25 49 28 26 51 29 52 53 26 54 55 56 57 58 59 60 30 31 32 33 61 34 35 63 36 64 36 65 66 2 2 2 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 8 9 11 10 13 2 1 9 4 8 5 37 2 1 12 4 10 18 40 1 1 20 6 24 15 48 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 0.2875 0.7753 -3.0631 -0.6467 -2.5514 1.7192 6.1196 -2.7877 -2.0908 -1.7452 -4.0962 -0.4129 -3.0494 -2.9368 0.4053 -5.0307 -4.7902 0.7104 -3.7755 1.7705 -3.4301 -2.6764 -3.2265 2.899 -3.7007 -3.6025 -3.6767 -2.4035 4.2414 4.9956 4.9584 6.1692 4.7918 7.1531 5.7674 6.9291 -2.2654 -1.8557 -1.7449 -0.1169 -5.9647 -4.6359 -5.3398 -5.5978 -4.1179 -5.2818 -3.5971 1.9091 -3.5024 2.5321 -3.1498 2.7326 2.9162 -3.9926 -3.8208 -3.4342 -3.8428 -2.0494 -1.6622 -3.3427 4.7479 6.837 3.8922 8.0578 5.6156 7.6737 -0.431 2.7944 -2.5009 0.501 -0.9058 1.6039 1.5084 0.6835 0.4393 1.4301 1.4616 0.873 -0.7415 -1.6215 0.1237 0.7087 1.5345 1.8901 2.8856 0.333 -1.197 -1.3758 -2.9694 0.3193 -2.5559 -3.4338 3.3585 -0.3618 0.5397 -0.4179 1.7138 0.2154 -1.7667 -0.4352 -2.4303 -1.7729 1.1911 1.2709 2.5122 -0.0239 1.2773 0.6098 -0.2774 2.279 1.8433 0.5995 3.6091 -0.4577 -0.533 2.2116 -3.6756 1.0929 -0.6379 -2.9381 -4.4891 4.4026 2.7395 -0.8892 0.3929 0.1446 2.6773 2.2048 -2.2941 0.0757 -3.4707 -2.3076 2.2786 -1.9027 2.7515 0.3596 1.1315 -0.1695 0.2312 -0.6771 0.6913 -1.5136 -0.5461 -1.033 -1.112 -0.0268 1.1894 0.4245 -1.9218 -1.0746 -0.1071 0.5369 -2.3661 2.4312 -0.1731 1.5566 -2.5258 -1.437 1.1415 3.5185 0.91 0.1756 0.9267 -0.239 -0.1772 -0.9919 -0.93 -1.3301 1.457 -2.592 -1.36 -1.5896 0.5347 1.4385 0.0642 -1.8944 -2.7288 -2.2056 -0.9029 -0.2112 -3.2201 -0.1764 0.6445 2.3185 2.0932 -3.5001 -1.5787 1.3097 2.0146 4.41 3.2716 3.7613 1.3697 0.0835 0.127 -1.3038 -1.2051 -1.9143 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F8ABBE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 139.2769 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.833 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 15502661546606509051 11135926 11 16732974307237526442 11607047 141 17400082363428508243 117089 54 17833548273352566375 11763715 3 17987251087000280552 12633046 712 17417810673241763242 12788726 201 18043238051313851888 13383661 66 17908139124647450138 13583140 156 17274528940686612312 13782708 43 16485825061053709429 14395042 70 17121992292891733041 14856354 85 17241628159764801553 14950920 106 16773516684981966522 15183329 4 18270957934796623084 15361156 5 18261119565097311876 15799311 1 18130519569570494262 17844677 252 18272371997039552624 22393880 68 18341040866065049642 23559900 14 18058997471517221072 3383291 50 18114186362989676699 4015057 19 18058996341819710561 404807 14 16908357187192268671 4073 2 18411416229108537402 44062 13 18202558475667646854 484985 159 16988564632472932487 5081480 168 16371008541884979468 508706 21 18260830431840704986 531348 171 18200875080394632650 57527293 21 16986594410783309589 70251023 43 17979627155024281791 7970288 3 17695614539515737559 9896288 288 18338522920440318345 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 703.33 15.35 3.42 2.54 30.87 1.15 -1.63 3.52 4.06 -3.42 1.13 -3.14 0.63 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1572.451 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 373.2 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 11 4 7 17 8 9 21 19 2 10 18 20 14 16 15 3 5 12 6 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.57 11 0.14 12 0.36 13 -0.14 14 0.12 15 0.57 18 0.57 19 -0.29 2 -0.57 20 0.36 21 -0.15 22 0.57 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.3 28 0.06 29 -0.18 3 -0.57 31 -0.3 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.66 47 0.15 49 0.15 5 -0.48 50 0.37 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 61 0.15 62 0.27 63 0.15 64 0.15 65 0.15 66 0.15 7 0.03 8 0.14 9 0.6 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 6 donor 1 7 cation 1 7 donor 3 11 16 17 hydrophobe 5 4 8 9 10 12 rings 5 5 8 9 13 14 rings 5 7 29 30 31 32 rings 6 13 14 21 23 25 26 rings 6 30 32 33 34 35 36 rings 6 4 6 12 15 18 20 rings 36 4 4 0 0 0 0 0 1 6