21157 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 16 8 8 8 7 7 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 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 2 5 7 8 14 32 14 26 11 30 31 9 15 16 10 17 18 11 19 20 12 21 22 14 23 13 24 25 27 28 29 2 2 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 11 6 9 14 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 1.1035 1.0899 -4.249 -4.9946 1.1462 -2.8552 -0.2876 2.4824 -1.5978 3.8069 -2.822 4.9882 6.3157 -4.1269 -0.2149 -0.1971 2.3707 2.4102 -1.6473 -1.6321 3.843 3.8951 -2.7986 4.9277 4.9492 0.3125 6.4219 7.147 6.4008 -2.9151 -3.6854 -5.0987 0.4329 0.1155 1.4429 -0.4375 1.8655 -1.8634 -0.3775 -0.4459 0.2359 0.1061 -0.4707 -0.6618 -0.0893 0.1473 -1.4337 -0.297 -1.4991 -0.3619 0.2126 1.2974 0.0502 1.1672 -0.4418 -1.7176 -0.6222 2.4259 0.9569 -0.6547 -0.1409 -1.913 -2.327 1.8351 -0.3045 -1.7251 0.461 -0.567 0.2812 0.0965 0.42 0.3998 -0.0618 -0.1043 0.5354 0.4855 0.0149 0.0684 0.1417 1.5082 0.1219 1.4891 -1.1587 0.2113 -1.1992 0.1578 1.6301 0.1965 1.5803 0.0849 0.319 0.4476 -1.0752 -0.9198 0.463 0.1668 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000052A500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.5111 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11401426 45 18260266356483987106 114248 4 11169913883802671706 124424 183 18411419527015796753 12815109 37 18334857212474803802 12932764 1 13118556424486579899 13533116 47 12823304460386145348 14123238 8 18186801370387794410 1420 363 13542465388443633444 14251731 8 18259701185916357716 15048467 5 17967535679614406076 17834072 33 18409731807074855460 17834072 8 17894906330607673719 17834076 25 18407760330991427738 18186145 218 13407079249214271678 187816 3 13262398848032686900 19489759 90 17988923353632267353 20279233 1 17775294871574551663 20621476 66 18271252603971396489 20767249 13 18341892991623201154 22485316 2 18335137592393298042 23402539 116 18130782343890397573 23559900 14 18340479079562209352 23622692 118 17915168242664678463 42788 4 18413388735472426298 4463277 17 18410575094134234968 68521 5 18337111168536742500 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 264.39 12.47 1.23 0.87 7 0.11 -0.25 -1.33 0.64 -0.76 0.15 0.09 0.04 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 483.806 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 167.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 75 49 20 23 63 28 54 79 42 26 3 82 58 44 21 61 85 76 71 16 50 45 46 83 22 81 34 38 33 14 78 64 39 32 12 77 41 10 2 55 80 30 9 15 86 6 72 8 24 73 68 62 11 60 13 56 53 65 25 31 18 59 17 52 37 43 70 67 69 4 48 57 36 29 66 27 84 51 40 19 47 35 7 74 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 1.03 11 0.33 14 0.66 2 -0.65 26 0.4 3 -0.65 30 0.36 31 0.36 32 0.5 4 -0.57 5 -0.99 6 -0.99 7 0.11 8 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 3 3 4 14 anion 14 1 0 1 0 0 0 0 1 1