2809 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 17 8 8 8 7 7 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 2 3 3 4 5 5 5 6 6 7 7 7 8 9 10 10 10 11 11 13 13 14 14 15 16 17 17 18 18 20 20 21 21 22 15 12 19 33 19 9 12 24 8 10 8 9 13 11 14 12 19 23 17 18 15 25 16 26 16 27 20 28 21 29 22 30 22 31 32 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 10 6 12 19 23 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 3.2241 -3.4825 -4.448 -3.1283 -1.691 -1.0279 0.3401 0.1208 -0.4863 -2.2097 1.2972 -2.5121 1.4776 -0.1002 1.8217 1.0431 2.3819 1.2941 -3.2786 3.4821 2.3941 3.488 -2.083 -2.0243 2.104 -0.7067 1.3063 2.3971 0.4576 4.33 2.3998 4.3438 -5.1636 -3.3972 -0.1297 0.5696 2.4269 -1.4967 1.079 -0.9738 0.5039 -1.8622 0.2661 1.3993 -0.435 -1.4633 -3.2059 -2.8117 -3.6791 0.9535 2.6688 1.2219 1.7913 3.5065 3.0677 -0.4512 -2.1192 -0.7959 -3.9069 -4.7297 -0.016 3.0292 1.4536 4.4999 3.7207 1.1805 -1.5102 1.5907 -1.0428 -0.9695 1.2156 -0.2116 -0.1264 -0.1024 0.5803 -0.4092 0.0938 0.8955 -0.7892 0.6996 -0.7024 0.0561 0.8381 -0.4698 -0.8322 1.022 -0.2861 0.4597 -1.2297 1.9475 -1.3777 1.2693 0.1478 1.327 -1.0622 1.6107 -0.7251 0.6043 -1.3201 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000AF900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.415 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.11 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17833313969541516525 10764073 3 13849481809930569237 10871710 139 16675292058090137212 12035758 1 18410860958425078410 12293681 160 17613445436894548406 12553582 1 17690846653121931843 12788726 201 17399493007118157106 13134695 92 18050565145002923655 13140716 1 18338810021006366282 133893 2 18201731608437045019 13583140 156 16735208638623048944 13590594 115 17692820281100714817 13681431 1 18056762031291617990 13931106 250 17405407284363680302 15042514 8 17543916062570781506 15230672 131 18264779934455036604 15309172 13 18267868478367577945 15475509 8 16908348387231345165 16752209 62 17693080173781619562 16945 1 18339929216542943595 1813 80 17486226512590406399 21524375 3 18197494245242516347 21731228 192 18266177429620955264 22182313 1 18114188536327062603 22907989 373 17542778063535182388 23402539 116 17550104109791134759 23419403 2 17973762174664263667 23559900 14 18337664209841869293 23598288 3 17686886629378180504 238 59 18338220627202774815 2748010 2 18261122867468011587 3027735 51 17697875118062850678 3091708 16 9693153223355816296 3298306 158 18411425025069723766 352729 6 18192708075474671509 474 4 18411127035643527393 532947 4 18340764850012448966 6138700 20 18268140977838403906 7364860 26 18268701736582875533 81228 2 17116907570681000202 90316 7 17256526851452822946 90525 40 17977381969217606832 9862522 239 18120075424186903136 9981440 41 18337374037667674249 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 427.05 5.97 5.16 1.21 2.64 3.23 0.05 -4.83 -0.14 -4.67 -1.18 0.3 0.29 2.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 933.923 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 3 5 2 8 4 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.37 11 0.09 12 0.57 13 -0.15 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.66 2 -0.57 20 -0.15 21 -0.15 22 -0.15 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.5 4 -0.57 5 -0.55 6 -0.7 7 0.09 8 0.28 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 3 3 4 19 anion 6 11 17 18 20 21 22 rings 6 7 9 13 14 15 16 rings 7 5 6 7 8 9 10 12 rings 22 1 0 1 0 0 0 0 1 3