24881333 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 35 8 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 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 2 2 3 4 5 5 6 6 6 7 7 7 8 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 20 20 21 21 22 22 23 23 25 25 26 26 27 28 29 30 30 31 31 32 33 33 34 32 18 58 19 24 10 62 8 17 20 19 23 50 9 29 24 60 12 13 35 36 14 37 38 15 39 40 16 41 42 19 43 44 24 45 46 18 47 48 22 49 21 29 25 26 30 31 27 28 27 51 28 52 53 54 55 32 56 33 57 34 34 59 61 1 1 1 2 2 1 1 1 1 1 1 1 1 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 1 1 2 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 18 2 17 22 49 3 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 0.9522 -3.8047 1.3261 7.3085 8.4791 -5.2849 0.2104 -6.4945 -6.8042 8.1537 4.1221 5.516 3.8127 5.8382 2.4394 7.237 -4.6808 -4.0275 1.2776 -4.7875 -3.5109 -2.7061 -1.0419 7.5645 -2.5457 -3.2417 -1.3111 -2.0072 -5.7691 -1.6703 -2.5234 -0.4518 -1.305 -0.2693 3.3802 4.0574 5.5762 6.2665 3.8672 4.5759 5.0956 5.7517 2.4146 2.2895 7.3281 7.989 -5.4926 -3.9981 -4.7229 0.3199 -2.7373 -3.9862 -0.6141 -1.8116 -5.7897 -1.8026 -3.3216 -3.2602 -1.1632 8.4765 0.6735 7.696 -0.6208 -3.4851 2.8508 -2.5383 -3.2857 -0.5237 2.9526 -0.8567 0.0295 -1.9471 1.957 1.6178 3.448 0.1333 3.8222 -0.2297 -1.3148 -2.609 3.1436 0.5819 1.1876 -2.3776 2.3583 -1.6945 1.294 1.6665 1.8794 2.2518 0.9174 -1.7219 -2.82 -1.5088 -2.6068 -1.9512 1.3538 1.6859 1.8708 2.2248 3.7161 4.0403 -0.4781 -0.1259 3.5867 4.9039 -0.0121 0.3842 -1.5781 -0.713 -3.1281 3.2743 0.9214 1.6134 1.9212 2.6243 1.7376 -1.3885 -3.3309 -4.23 -2.9503 -1.2579 -1.7918 -3.5591 1.0213 1.9041 -1.2767 -1.2504 1.0749 0.2665 0.7866 -0.2124 -1.1524 0.8191 0.2379 -0.2954 0.0723 -0.102 0.6286 -0.5981 1.3104 0.7976 -0.0867 -0.3517 -0.0604 0.0992 0.5013 -0.3938 -1.0617 1.2218 -0.7807 1.5026 -1.2502 0.7648 -1.2109 0.1201 -1.8556 -1.1901 -0.2968 1.2986 -1.3607 0.2253 -0.9899 0.5914 -0.63 0.9607 1.6992 0.5306 -1.6691 -0.0878 2.0028 1.9108 0.1269 1.7458 -2.0654 2.0125 -1.6057 2.5049 -1.9525 1.791 -1.7425 1.5968 -2.8761 1.4884 -1.707 1.5821 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BA8B500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.0245 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.896 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 18341601587267963402 11756154 67 18410299073871485524 12402354 99 17677042439955686386 12422481 6 18197504123778112269 12655364 131 17915760694906217947 13165053 137 18124318199156783018 15183329 4 18341899567951490750 15230672 131 18115298973613252424 16728300 4 18126292071768463183 20721686 56 18411418448736496671 21057603 238 17749110019888224131 21279426 13 18263641925716399049 23559900 14 18196086866608178897 32027 91 18341328989382408112 3383291 50 18273493464213046438 338550 245 18045219598668190957 373842 8 18343308054862295998 4144715 1 18044664328142558578 5265222 85 17617106144895878629 6437827 68 18338516468671413093 9896288 288 17773039644187723008 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 657.26 19.49 5.05 1.44 39.58 0.62 0.01 -14.1 -0.78 4.12 0.55 -1.03 -0.62 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1363.92 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 380.8 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 53 71 62 47 103 14 3 49 93 119 84 94 102 42 80 83 50 99 10 125 64 36 106 96 9 54 81 67 20 116 17 51 113 90 61 72 105 21 70 118 66 5 111 38 48 123 34 109 79 58 46 77 12 60 88 26 2 98 76 101 122 115 40 112 108 32 117 120 100 104 95 75 121 97 35 4 7 110 87 37 92 43 33 59 24 114 91 23 8 124 65 22 6 30 68 44 107 52 15 85 19 13 41 31 56 73 11 29 27 55 74 57 28 69 63 78 39 45 25 16 82 89 18 86 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.11 10 -0.39 15 0.06 16 0.06 17 0.26 18 0.42 19 0.57 2 -0.68 20 -0.2 21 0.05 22 -0.14 23 0.12 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 0.11 33 -0.15 34 -0.15 4 -0.57 5 -0.44 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 0.31 60 0.37 61 0.15 62 0.4 7 -0.55 8 -0.42 9 -0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 hydrophobe 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 donor 3 11 13 15 hydrophobe 3 12 14 16 hydrophobe 5 6 8 9 20 29 rings 6 21 23 25 26 27 28 rings 6 22 30 31 32 33 34 rings 34 1 0 1 0 0 0 0 1 9