39071311 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 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 9 10 11 11 12 13 14 14 15 15 16 17 17 18 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 16 8 11 12 9 10 15 7 12 8 13 7 8 9 10 14 16 13 17 18 21 19 30 20 31 22 23 32 33 34 35 20 36 37 24 38 25 26 24 39 40 27 41 28 42 29 43 29 44 45 2 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 3.0895 -2.3174 1.3795 -0.0812 -2.9586 -0.6365 0.2724 -1.9596 0.0405 1.5126 -3.6803 -1.3447 -4.039 -0.2935 2.3716 2.7386 -4.636 -1.8287 0.6666 2.0457 -5.3742 3.681 -5.9595 -6.3253 4.8587 3.3752 5.7307 4.247 5.4249 -1.3169 3.3838 -4.3907 -2.2353 -0.993 -2.5754 0.4316 2.7829 -5.6648 -6.7146 -7.3595 5.1222 2.4681 6.6479 4.0093 6.1037 0.284 0.8587 -1.7284 1.5207 -1.2128 -0.8044 0.183 -0.4577 -1.9891 -0.3919 0.9355 1.8043 -0.3674 -3.3227 -2.7094 0.2385 1.961 3.2014 -4.2666 -3.9623 -0.6614 0.8823 1.6489 0.3593 1.4785 0.8836 2.076 1.481 2.0773 -3.5711 -2.4293 2.9759 3.6204 3.8355 3.2168 -5.2868 -4.7549 -1.6659 2.4306 0.1437 1.4925 0.4287 2.5403 1.4822 2.5424 -2.2834 -0.2299 -0.3557 -0.8259 0.3814 -0.173 -0.583 0.0072 -0.0307 -0.6938 0.0215 -0.643 0.3968 0.3454 -0.3225 -1.0833 -0.0296 -0.875 0.3759 0.0337 0.729 -0.1009 0.3043 0.6779 -0.5516 1.26 0.3586 2.1702 1.7195 0.6047 -0.5876 -0.3153 0.0489 -1.1887 -1.6728 0.6595 0.0732 1.0213 0.2705 0.9323 -1.6056 1.6464 0.008 3.23 2.4283 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02542E4F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.8908 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.291 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18057883546359215489 10074138 170 18047735277277931290 10165383 225 18413392059904110288 10692045 39 18341881962759531170 10906281 52 17968959559788421277 1100329 8 18120659294757062397 11112241 14 17202188802103973617 11445158 3 17532655835400081485 11578080 2 18270113488550456321 11582403 64 17917421060575322166 11725454 13 17845930840375519950 12422481 6 17895182269086579628 12788726 201 17394745307462312938 12925494 130 18051122601804560177 13140716 1 18047757284257552733 13402501 40 18272650185965576408 13540713 4 17971187028775801597 13757389 114 18122916596813990982 13955234 65 18266744580063532851 14341114 328 17530961423304019352 14739800 52 18060132094565848473 14790565 3 18263938798277791669 15064986 96 18048285905397389906 15324884 4 17484548946495264134 15338160 23 17764575917853092792 15420108 30 18340476850574961207 15927050 60 18412545448751943254 16728300 4 17534030057689396624 18222031 100 8935004754388840548 18681886 176 18042144174872650828 19784866 170 18408886247883168521 1979834 28 18334021570705390777 20028762 73 18126290985279160303 20567600 254 18342451564973455208 20642791 13 17984414415139515382 20775438 99 17392721849763781701 21033648 29 18199461229312704112 21130935 74 18339090273083111531 21452121 103 18410291372040341586 21792934 111 18189335663824496121 21859007 373 17025984135696675101 22149856 69 18191048763206978073 22182313 1 17824254913299829357 22224240 67 18341327894344420057 22956985 138 17678730129790392786 23559900 14 18116719499955659063 249999 5 18339078186037928858 3411729 13 18409445856251891690 34797466 226 17060064735634516845 34934 24 18412826885131041623 350125 39 18336551491321624494 4093350 32 17274833411282235589 4340502 62 18413110567151184462 469060 322 18192448565456630963 5104073 3 18263653870721602297 5265222 85 18194126437338716232 5385378 56 18411985723769328339 57124632 79 18338226064615650914 58807428 26 18335975445886447066 59755656 215 18335711481496722654 6004065 56 18337667646411805029 6442390 28 18411982485743833846 67856867 119 18338233735443345139 7399639 24 18334571296364947845 7808743 9 18193275424255585444 9658208 31 18341061816973561526 9896288 288 17975688713312560194 9981440 41 18335142024530795571 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.01 12.61 4.18 1.28 6.64 4.7 0.14 -10.45 4.56 -2.4 0.27 -1.72 -0.65 1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1316.741 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 -0.24 11 -0.15 12 0.4 13 0.23 14 -0.11 15 -0.18 16 0.57 17 -0.15 18 0.06 19 -0.15 2 0.29 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.33 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 7 0.12 8 0.19 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 3 cation 3 2 4 12 cation 3 2 5 8 cation 5 2 5 8 11 13 rings 5 3 6 7 9 10 rings 6 11 13 17 21 23 24 rings 6 2 4 6 7 8 12 rings 6 22 25 26 27 28 29 rings 6 3 9 14 15 19 20 rings 29 0 0 0 0 0 0 0 1 1