68350307 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 8 8 7 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 2 3 3 3 4 4 4 5 5 5 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 6 34 7 7 8 20 6 7 9 6 10 11 12 13 21 22 23 14 24 15 25 17 26 18 27 16 28 16 29 30 19 31 19 32 33 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 4 7 9 6 5 1 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 -3.6468 0.2944 0.5863 -1.4876 -2.0746 -2.368 -0.1002 1.9079 -1.7626 -1.727 -2.1445 2.4511 2.6678 -1.4492 -1.8667 -1.5191 3.7542 3.9707 4.5139 0.1146 -1.9489 -2.6163 -0.8994 -1.6787 -2.4099 1.8693 2.315 -1.1808 -1.9199 -1.3028 4.177 4.5634 5.5284 -3.8167 -1.0858 -2.1832 -0.7894 -1.9314 0.4907 -0.9191 -1.6467 -0.3087 -3.3896 0.8599 1.456 0.5544 -0.6974 2.1946 2.7907 3.16 1.0286 -0.2233 0.6398 -0.4693 -3.8907 -3.573 -3.87 0.1262 1.185 0.8659 -1.3596 2.4826 3.5423 4.1992 1.7009 -0.5248 1.0092 -2.0278 0.8173 -1.3679 0.5082 0.158 0.0115 0.3231 -0.3389 0.3545 0.383 -1.2879 1.0157 1.3064 -0.7486 -1.5831 0.7208 -0.5787 1.1549 -0.9001 0.0517 1.3514 -0.5723 1.0397 0.8574 -2.089 2.0347 2.1701 -1.5268 -2.5953 1.5029 -0.8084 1.8958 -1.759 -0.0664 0.9707 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412F16300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.7033 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17616849559143144325 10498660 4 18334852797016730876 11595378 159 18043791260687180096 12173636 292 18267585715053711141 128993 33 18198341762770939664 13140716 1 18121218937464242707 13764800 53 18336540542959324405 14142880 1 18410291372441508465 14251757 17 17985002409759383070 14386348 128 18266466399415999308 16945 1 18334569174545686067 17357779 13 18055051401752507719 18186145 218 18058732390926200340 18219364 16 17833280718089327321 18981168 100 18267574724342670216 19049666 15 18272375218122372446 19868273 325 18265048226868534915 20510252 161 18410573976740871291 20600515 1 18189350120257003799 21486144 27 17345752027000300450 21524375 3 18124587592110343039 22182937 141 18199756851189105049 22907989 373 18409162238112887316 23402539 116 18340201985863915327 23419403 2 17399480890988989599 23557571 272 18339645658596752350 238 59 17619044163072657757 25 1 17841999888289292920 350125 39 18192718834473412027 3524813 1 18130786802071498592 6442390 28 18195823881480553289 81228 2 18336549429341839443 90316 7 18261109724852183771 9925002 15 16476272739996635054 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 374.29 6.51 3.43 1.32 7.72 0.15 0.18 -1.2 -0.82 -3.65 0.21 0.1 -0.41 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 800.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 14 4 16 8 11 12 13 3 10 15 9 5 2 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.12 5 0.03 6 0.05 7 0.62 8 0.12 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 acceptor 1 3 donor 1 9 hydrophobe 6 5 10 11 14 15 16 rings 6 8 12 13 17 18 19 rings 19 0 0 0 1 1 0 0 1 5