3282696 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 9 8 7 7 7 7 6 6 6 6 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 24 25 25 26 26 27 27 28 23 13 7 8 11 5 15 24 41 24 27 9 13 10 12 10 14 15 16 29 17 30 18 31 32 33 34 17 35 36 19 20 21 37 22 38 23 39 23 40 25 26 42 28 43 28 44 45 1 2 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 4 -1 5 15 10 34 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 34 35 36 37 38 39 40 41 42 43 44 45 6.8357 3.5435 1.0093 -2.8684 -3.9601 -6.2686 1.6592 -0.3318 0.742 -0.5142 1.5369 -1.1882 3.0576 1.0166 -1.7671 0.7257 -0.6815 4.0704 3.632 5.3951 4.5759 6.3391 5.9295 -5.2075 -5.3997 -6.6652 -7.4839 -7.7325 2.5925 -2.2417 2.0441 0.3501 0.8575 -1.7597 1.0897 -1.3153 2.5905 5.7435 4.2579 7.3932 -3.8652 -4.5831 -6.8198 -8.2825 -8.7275 1.536 -0.5772 -1.3208 0.4677 1.2706 1.7764 -0.2443 -0.9883 0.7667 0.2988 -2.5599 -1.9747 -0.2142 2.1001 1.0018 -3.4859 -3.1719 0.255 0.6602 0.2605 1.0975 0.6979 1.1165 0.9046 -0.3818 -0.7696 1.3641 0.1142 -2.7404 -1.7861 2.1937 2.297 2.8806 2.0319 -4.4615 -3.9371 0.66 -0.0586 1.4232 0.7129 2.2039 -1.0903 -1.7585 2.0901 -0.1666 -2.4153 2.3944 0.4268 0.2718 0.3466 0.0447 0.9865 0.2615 1.177 0.7201 0.0622 -0.3081 1.3046 1.7551 0.7191 -0.4741 -0.6604 0.3072 -0.9303 0.6724 -1.8596 -0.2567 -1.5228 -0.0671 -0.6126 -1.0388 -0.3803 -0.9239 0.2242 -0.4658 2.1195 2.6014 1.0037 1.1194 -0.7721 -1.0955 -1.2312 1.6494 -2.8456 0.0048 0.7322 -0.7133 -1.4598 -0.2689 -1.2496 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0032170800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.2356 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.773 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 17560802065702665310 10906281 52 18262528005106081881 11297750 10 12686745063964881904 11719270 70 18270667676543675315 11991303 11 18187081810352136223 12236239 1 18040998479651119498 12522641 126 18338518517693080110 13257819 37 18342183283988799678 13383665 225 18191878834056473405 13540713 4 17771619337367826322 13540713 5 17770510732993539443 13617811 41 18412824676869595848 13685833 64 15052016762126878701 13782708 43 11887660789665263677 13968360 50 18409446947247775250 14767858 380 18342455945998210045 14840074 17 18040715883303011669 15131766 46 16589725667542288436 15183329 4 16415765215050220007 15301273 46 12540690406118151968 15352257 5 14836115590109362397 15629462 23 15841287990482382171 15961568 22 17821730499133025509 17492 54 18410579487041578504 18335252 114 17967252001356565108 18681886 176 18341884238801963025 19841028 212 13326309035223972732 20105231 36 17703795842988053119 20157964 124 17095521777705807952 20505436 4 17895194446184508274 20771845 171 18261675878783084234 21344244 181 16774082881619441166 21344244 246 17916313732329159390 21360443 126 18408038529325388223 21781051 124 18413111675179647651 22122407 14 17095538304482130540 23569917 315 18342740672145007014 23569943 247 16485589614878091462 23576562 1 18191310587632480909 27425 322 17749963271002029502 2838139 119 17530682125812541437 3103668 31 18053660558652829495 33382 64 13901913288789676692 3472631 163 18335990873830974228 4058900 60 18334862688711704555 4073 2 11022662914218190583 4325135 7 18040992926105483397 439807 62 12319738077355551703 45377200 153 15912746411587642503 465052 167 13039190303713589280 484989 97 18198346354354658531 5486654 2 18343860018315617611 57359948 33 18117552930460772789 57527306 92 16950281840795964052 58260988 647 15195298512246929742 59755656 215 17561362872772782423 9658208 31 17988065807292878674 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.16 18.84 2.63 1.61 22.84 2.78 -0.23 -10.49 -10.14 0.33 -0.17 -2.98 -0.64 -1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1204.121 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 31 45 72 57 68 74 11 43 41 76 60 65 59 25 67 29 37 71 33 69 61 58 56 70 38 62 36 26 53 30 55 54 79 3 73 17 66 42 16 64 35 47 18 63 48 22 19 40 51 32 4 75 50 21 7 46 78 1 52 6 12 24 10 14 39 8 28 34 77 5 15 44 49 20 23 9 13 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.19 10 -0.09 11 -0.18 12 -0.11 13 0.57 14 0.18 15 0.48 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 0.41 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 0.15 3 0.33 30 0.15 34 0.06 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.49 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.46 6 -0.62 7 -0.24 8 -0.2 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 donor 1 6 acceptor 5 3 7 8 9 10 rings 6 18 19 20 21 22 23 rings 6 3 8 11 12 16 17 rings 6 6 24 25 26 27 28 rings 28 0 0 0 1 0 1 0 1 2