4491338 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 35 16 8 8 8 8 7 7 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 2 2 2 2 3 3 6 7 7 8 9 9 9 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 4 5 7 12 14 16 10 8 10 11 10 11 13 15 17 18 14 30 19 31 32 33 20 21 22 34 23 35 20 36 37 25 26 24 38 24 39 40 27 41 28 42 29 43 29 44 1 2 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 9 10 11 13 14 30 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 8.9215 -4.2588 2.5553 -4.4257 -4.7878 -2.3405 -2.6522 -1.9194 -0.7329 -1.9704 -0.8178 -5.0238 0.2489 1.4873 0.2332 3.4915 -5.4892 -5.1387 1.6456 2.9811 4.7648 -6.091 -5.7408 -6.2169 5.8018 4.9771 7.0388 6.2141 7.245 0.1638 -0.058 0.3144 1.189 -5.3927 -4.7681 0.9284 3.4929 -6.4598 -5.8371 -6.6846 5.6729 4.1992 7.8318 6.3587 -1.3195 -1.7264 0.0469 -2.4525 -2.295 -1.1839 -1.2843 -0.7537 -0.33 -0.981 -0.2357 -0.143 0.0963 0.769 0.3982 0.9664 0.5342 0.3814 2.0929 2.2395 0.4301 1.7812 1.6284 2.3282 1.2862 -0.9521 0.7654 -1.473 -0.6142 -0.0405 0.3057 1.464 -0.1152 0.1284 -0.1445 2.8777 3.1668 2.3273 2.0555 3.2996 2.3656 -1.6541 1.4481 -2.5503 1.1869 0.1704 -0.8316 1.4241 -1.0642 -2.3946 -0.0372 1.1491 -0.7924 -1.2543 0.676 0.3841 -1.5844 -1.1446 1.524 -0.4782 -0.7276 1.658 -1.0253 -0.5805 -0.0885 -0.5594 1.8261 0.7174 0.2949 -0.0881 0.6747 0.2919 0.6734 -2.6599 2.5761 1.3057 1.4099 -1.7298 2.5322 -1.2197 -0.3652 -1.4227 2.82 0.8483 0.307 -0.3782 0.9691 0.2854 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044884A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.3321 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.768 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 12468650412402886156 10299344 5 12107791795731100177 10429389 143 15697994102815641544 10674148 151 17022619750607074168 11103572 155 15503486033491403000 11475781 23 16988292971095650797 11973863 73 17023735703290336944 12107183 9 18335706022413791505 12236239 1 18273215330994769622 12422481 6 18413110541370890237 13673619 4 15646775599850818676 13685833 64 17967247616421490342 13782708 43 16660358225353109442 13914758 101 18060137618099271844 14347424 109 18342452643838564776 14428016 545 18409448047038575092 14444916 359 16443349737103588810 14767858 380 9223225248105757628 14856354 85 13912331179185860849 14955137 171 14707219837431348935 15021287 119 17821451283092587429 15142383 8 18411979140207208796 15183329 4 17458337555081640994 15352257 5 14490476378380790424 15461852 350 16845287272003799525 16993427 108 17832435572497240547 17093844 174 18201434792217136555 18335252 98 7997965795634682360 18608769 82 14779273011868918320 18927931 339 14562525215613234907 20105231 36 14851609856175075672 20511986 3 17989199352589154258 20567600 254 14333126365099788764 21130935 74 18261954150278415618 21150785 3 7925908197617778474 21585481 151 18412827980807378334 21814621 53 18410574028402006936 21859007 373 18059301937490972564 21987440 362 17755580439384813605 2303208 19 14562530716775166900 23081809 10 18261116330485407764 23424782 7 8286187349812493180 23522609 53 17605583069836637292 23559900 14 16516249681728732998 23569943 247 17459173115252477258 249057 25 18338241582643799709 2838139 119 18272369763809682317 3504750 166 18189900988615621043 4258327 124 11671197783831376162 4325135 7 9799688207916876137 444769 64 17821729416405023387 445580 167 10015574013533159290 5104073 3 18337679731600690537 5381727 24 18335422353784608435 550186 72 10735886053594562579 6009941 240 18408324375982194259 6691757 9 16774077409915696806 7226269 152 17131837568570778251 9980921 7 12534757489279001802 999808 66 16153707605001025874 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.16 22.65 2.26 1.64 25.06 0.04 -0.06 -1.35 9.22 -1.88 0.01 -1.67 -0.1 -1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1233.698 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 12 14 13 7 3 15 10 17 2 6 8 9 5 11 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.11 10 0.79 11 0.37 12 -0.01 13 -0.11 14 0.09 15 0.06 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.11 3 -0.28 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.57 7 -0.39 8 -0.43 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 3 14 16 19 20 rings 5 7 8 9 10 11 rings 6 12 17 18 22 23 24 rings 6 21 25 26 27 28 29 rings 29 0 0 0 1 0 1 0 1 1