70680602 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 17 16 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 20 21 22 22 23 23 23 24 25 25 26 26 26 27 28 19 22 24 13 14 12 38 16 23 17 41 21 29 48 29 15 21 37 24 28 13 17 30 31 32 18 19 16 20 18 33 34 35 20 36 22 39 40 42 43 44 25 27 45 27 28 29 46 47 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 12 4 17 13 30 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 2.839 -4.7117 3.6573 6.4536 -0.7512 7.086 -2.0008 -2.2685 -1.26 -1.8171 -4.0653 5.4846 4.0956 2.3107 -0.4416 0.0732 5.7924 1.4493 1.796 0.42 -2.4984 -3.9972 -0.1354 -3.8805 -3.1003 -2.6352 -2.4692 -3.4361 -1.9892 5.5935 4.1103 3.3944 5.8038 5.0649 1.9066 0.0866 -2.3786 7.3314 -4.2456 -4.4118 7.2539 -0.9381 0.517 0.3773 -2.9718 -1.8517 -3.618 -1.8253 3.1906 1.6707 0.7827 -0.3616 -0.4528 -1.2569 3.6643 -4.0215 -4.1721 1.7229 -0.4853 -0.3241 -0.4715 1.0287 1.4818 0.3972 -1.4618 0.1707 2.1133 2.3399 2.7573 2.6844 -1.5332 0.1058 -0.426 -2.2813 -1.6427 -1.6666 -3.5527 0.6458 -1.1963 -0.8203 -2.4255 -1.4967 -0.6473 3.1955 1.0633 -0.2796 2.273 3.6958 -1.997 -2.1064 -1.1765 -2.2174 0.0762 -2.0771 -2.0937 -4.879 -0.8833 -1.1799 0.7236 0.6513 2.0126 -1.922 -0.7236 1.0455 -0.986 0.5939 0.28 -0.399 0.2117 0.6799 0.6268 1.3372 -1.3636 1.3637 -0.0304 -0.0568 -0.0611 0.1373 2.7103 -0.9217 -1.9358 -0.4776 -1.7016 0.4712 -0.2025 -0.8977 1.034 -0.5578 -0.8436 -2.1804 1.9092 -0.6263 1.1277 0.2405 1.1206 0.0849 -2.5301 3.186 3.5146 2.0254 -2.8891 -2.4831 1.4521 1.2206 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436801A00000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.2464 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.119 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 17774434971898572369 107951 10 18340767023276600087 11200772 48 18336834095911767590 12156800 1 16810157820125933603 13941206 138 18262514771874531747 14251740 79 18060417971904772113 14251757 5 18409728469336705350 14279260 333 18040709226494287962 15274700 242 18115579341111185890 17627616 140 18050289159137134254 17909252 39 17908422798746662192 19958102 18 18339072675736611622 20775438 99 16544061983215503263 21634736 98 18188479289335315777 23379529 103 18269276940283993502 23559900 14 18342727551198753112 249057 3 18411135801339911037 25122255 55 17417818297178141260 2838139 119 14201396076131226710 3383291 50 18341603841973020983 5265222 85 18412264999786762325 57527585 21 14779804080328016127 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 551.48 11.81 4.65 1.81 21.63 1.74 -0.35 2.33 6.03 -4.1 0.73 0.3 0.94 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1135.496 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 6 63 7 25 23 56 10 37 44 45 50 16 22 52 53 26 40 47 28 48 58 13 12 29 60 19 59 34 27 55 20 11 46 35 68 17 64 18 32 30 66 38 67 31 15 24 42 21 54 49 1 4 43 51 14 39 2 3 36 61 65 62 9 41 33 57 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.18 10 -0.55 11 -0.62 12 0.28 13 0.28 14 0.08 15 0.12 16 0.08 17 0.28 18 -0.15 19 0.18 2 -0.33 20 -0.15 21 0.57 22 0.29 23 0.28 24 0.41 25 -0.15 26 0.09 27 -0.15 28 0.16 29 0.63 3 -0.36 35 0.15 36 0.15 37 0.37 38 0.4 4 -0.68 41 0.4 45 0.15 46 0.15 47 0.15 48 0.5 5 -0.36 6 -0.68 7 -0.57 8 -0.65 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 donor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 29 anion 6 11 24 25 26 27 28 rings 6 14 15 16 18 19 20 rings 29 1 1 0 0 0 0 0 1 3