59304031 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 6 35 15 37 17 38 5 8 22 6 7 18 9 19 10 20 21 11 12 23 13 14 24 25 26 30 31 32 27 28 29 15 33 16 34 17 17 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 5 4 6 7 18 3 1 6 1 9 5 19 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 -0.7365 3.2576 4.7823 -2.9748 -1.6318 -0.6498 -1.7032 -3.0542 0.801 -2.6958 -4.2207 -3.2022 1.3728 1.5664 2.7101 2.9035 3.4755 -1.2736 -0.8773 -0.7171 -1.9866 -3.1913 -2.1603 -3.7264 -2.6364 -2.4746 -3.3729 -2.3135 -4.0584 -4.2887 -4.0957 -5.1755 0.7739 1.1483 -1.639 3.4883 2.5811 5.1517 -1.3413 2.3251 0.0087 -0.0752 -0.5441 -0.2827 -2.0369 1.371 -0.2016 -2.3295 1.8977 1.7677 1.0356 -1.364 1.1105 -1.2891 -0.0519 -0.0151 0.6357 -2.3817 -2.6522 -0.3797 1.8684 -2.1288 -3.3846 -1.7261 2.8471 1.5437 1.2657 2.9886 1.6445 1.4796 1.9404 -2.3422 -1.3338 -2.2025 3.0137 -0.891 1.9253 -0.4282 -0.6159 0.166 -0.2022 0.9673 -0.5819 0.0624 0.543 -1.7021 0.8935 -1.4031 0.2464 0.4498 -0.1435 0.0598 -0.2367 -1.0921 1.5185 -0.9109 0.2804 1.1144 0.4537 -1.394 -1.9885 -2.5883 -1.4892 -1.9997 -1.8689 0.8201 1.9522 0.555 0.3172 0.6702 2.287 -0.0098 -0.3092 -0.6244 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0388E85F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.6945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18337379487859645426 10608611 8 18260270788827088960 10922523 26 18408606937416747556 11578080 2 17489012885503106008 11715629 250 18335695078668335724 12173636 292 18130499786829711789 12403260 363 18051116292919082256 12491281 212 18408322198307180811 12500047 106 18060414698971082206 13296908 3 16343417427004147834 14115302 16 17846495898530200954 14251751 93 18413387635792435223 15775835 57 18334860468070726025 16752209 62 17774142600684991655 18186145 218 18335702689318618921 18785283 64 17839479799555229219 200 152 9006765459065802521 20361792 2 14548740663488335291 20645476 183 18272650113109004423 20645477 56 18342174487900798633 20653085 51 18409171004241059563 20871999 31 18130499808104244223 21501502 16 18410567422562911078 21524375 3 18337391535511546129 22094290 62 18335979757722083449 22907989 373 17987502875151667189 231179 274 17896316922289966741 23402539 116 17967525766819129500 23402655 69 18411985754314231444 23557571 272 17772444993132632043 23559900 14 17775562019125938410 23598291 2 18337093580202625206 25 1 18187649055082131234 298252 57 18270399382821161027 3082319 5 18340479066650926959 4028521 119 18186792565784284085 474 4 17895758516317142116 53777708 50 18411412951294603702 58051976 100 18413390959944050711 59027123 10 18341053012126528732 633830 44 18041003977156491190 69090 78 18411979135700887541 74978 22 18131062744924661865 7615 1 18190436381335626058 7832392 63 18411697690441041668 81228 2 16010738249580380235 93112 12 18342454859102387180 9939556 21 18413384336914523950 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 327.26 7.79 2.45 1.26 2.04 0.26 -0.06 -3.41 1.64 -1.61 0.71 -0.94 0.3 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 659.591 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 193.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 27 51 55 82 42 63 53 54 68 15 76 22 80 41 74 72 65 28 38 31 52 56 46 79 17 75 5 78 43 64 77 45 57 66 26 20 24 61 71 16 40 59 73 34 4 83 69 70 37 32 9 29 23 67 35 18 47 58 8 30 62 25 13 50 48 21 3 60 19 44 33 39 6 11 14 7 10 36 12 49 81 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.68 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.08 2 -0.53 22 0.36 3 -0.53 33 0.15 34 0.15 35 0.4 36 0.15 37 0.45 38 0.45 4 -0.9 5 0.27 6 0.42 8 0.27 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 2 donor 1 3 donor 1 4 cation 1 4 donor 3 8 11 12 hydrophobe 6 9 13 14 15 16 17 rings 17 2 1 1 0 0 0 0 1 10