68141643 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 10 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 20 20 21 22 22 23 25 25 25 26 26 26 27 27 27 10 18 23 26 24 27 10 10 11 12 15 13 14 16 16 21 19 21 13 29 30 14 28 31 32 33 34 35 18 36 37 17 19 20 38 39 22 23 40 25 24 41 24 42 43 44 45 46 47 48 49 50 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 -6.2904 2.6968 5.3138 -7.1681 -8.4211 -2.8628 -0.0687 1.5218 3.8537 -7.3972 -2.014 -2.0947 -0.8 -0.8844 -4.0462 1.2682 2.2473 -5.1576 3.5654 1.9575 2.8165 4.5729 2.9838 4.2928 3.1441 1.3277 5.6432 -1.7529 -2.5805 -1.676 -2.7042 -0.1471 -1.1191 -1.2138 -0.2959 -3.8222 -4.4394 -5.4152 -4.8327 0.9249 5.6042 3.225 2.3681 4.0946 1.2841 0.9369 0.7123 6.4683 4.7879 5.965 0.8014 3.2135 2.3741 -0.1378 1.2849 -0.5187 -1.0378 -2.7108 -2.15 0.6449 -0.6958 0.1249 -1.5718 -0.7245 0.2745 -1.3989 -0.4096 0.0258 -0.8476 0.9548 -3.0108 0.1136 1.8937 1.4723 -4.4534 3.5586 2.9304 1.1213 -1.1835 0.2772 0.2593 -1.6027 -2.6002 -1.659 -0.1728 1.3464 -0.0148 -1.0416 0.3211 1.2395 -0.1981 -4.6778 -5.0919 -4.6984 4.6469 3.1272 3.3061 3.6345 3.4708 2.1445 0.2666 0.3758 -0.0342 -1.5359 -0.362 0.5743 0.287 -0.0795 -0.3123 -0.613 1.7588 -0.4987 1.44 -0.893 0.9048 0.0851 0.0638 -0.1023 -0.1443 0.2383 -0.2708 -0.172 0.206 0.0006 -0.4584 0.5809 -1.3055 -0.1869 2.5614 2.1408 -1.3983 2.3209 1.2281 -1.3651 -1.6365 0.9869 1.8893 -0.0969 -1.1063 0.4025 -0.3309 -1.5261 -0.0247 0.0257 0.6945 1.5088 -0.2895 -1.1679 -1.7233 -1.9961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040FC24B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.9934 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.997 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17979073774353987406 10595046 47 18343863312782373887 10693767 8 17844820196293487254 10835480 77 18408603669859258291 12236239 1 17489587822995300539 12730499 353 18409458002356237482 12838862 33 18341883152307566992 13140716 1 18337956788048155210 13402501 40 18187363246536705445 13533116 47 18342455907396128243 13540713 4 18115047275993679763 13878862 14 18335685136251569221 13944108 23 18335424564649449892 14117953 113 18411705400936181292 14415360 78 18051962916630331580 14681490 219 18411696561524617081 14790565 3 18194982940044146632 14931854 50 18200888351991978444 15183329 4 17489591152312379873 15483637 11 18049724018882669773 17980427 23 17169553128048863238 1813 80 17628090996845171686 19427546 62 18409167744377387926 20157964 124 18411702075887442091 21033648 29 17530693117208409899 21033650 10 15266522667812952179 21344244 78 18126266568115386610 221357 26 18337391526578817533 23081809 10 17704070652196378691 23522609 53 17631752486740169121 23559900 14 17677349228863497215 23845131 108 18336263569425474938 249057 25 17916871197402725307 255183 451 17913777115637508222 335352 9 18412268329372360302 3663271 9 10953752067352207749 397830 11 18041575732109452523 4073 2 18259989310135984779 44555599 121 18128824050001027385 474 4 18342181106782979474 57527293 21 17023738061253489318 6025842 7 18341613689879376134 6327066 14 18264491874565343612 70251023 43 18124315995653962762 8272917 22 18413394224383004590 9658208 31 17240777168193795203 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.4 16.03 4.14 1.08 39.75 1.14 0.11 -9.48 -5.66 -8.38 -0.35 0.83 0.01 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1058.517 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 5 28 15 27 23 9 25 11 29 7 17 24 10 18 21 2 16 4 13 20 3 12 26 14 22 6 19 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.27 10 1.03 11 0.27 12 0.27 13 0.37 14 0.37 15 0.27 16 0.41 18 0.28 19 0.31 2 -0.36 20 -0.15 21 0.48 22 -0.15 23 0.08 24 0.08 25 0.14 26 0.28 27 0.28 3 -0.36 4 -0.52 40 0.15 41 0.15 5 -0.52 6 -0.81 7 -0.84 8 -0.62 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 7 8 16 cation 3 8 9 21 cation 6 17 19 20 22 23 24 rings 6 6 7 11 12 13 14 rings 6 8 9 16 17 19 21 rings 27 0 0 0 0 0 0 0 1 1