59974259 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 8 7 7 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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 9 10 10 10 11 12 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 12 3 13 17 35 5 8 11 9 12 7 8 14 9 15 23 24 11 13 16 25 13 26 27 28 29 30 31 32 33 34 18 19 20 36 21 37 22 38 22 39 40 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 -1 3 13 10 12 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 -0.7011 1.464 2.4971 -2.2291 -2.1459 -4.5959 -4.4987 -3.467 -3.2733 0.1673 -1.0504 -0.8459 0.3534 -5.8991 -5.6942 1.3519 3.6328 4.6958 3.6982 5.8242 4.8265 5.8895 -3.5498 -3.1976 -1.1987 -6.2687 -6.6446 -5.8053 -6.4725 -6.0957 -5.4487 2.1009 1.0257 1.7493 2.6545 4.6568 2.8896 6.6519 4.8778 6.768 -2.2511 -0.7172 0.1426 0.8835 -0.488 0.6129 -0.7534 1.4284 -1.3091 1.2974 1.7443 -1.0617 -0.1528 1.2289 -1.6421 2.208 -0.0268 0.8715 -1.0933 0.7032 -1.2617 -0.3634 2.4946 -2.3747 2.7994 0.7898 1.0886 2.3076 -1.3285 -1.6271 -2.6839 2.0211 3.2346 2.3047 0.6076 1.7068 -1.8122 1.4027 -2.092 -0.4944 0.8253 1.0337 1.111 -0.0499 0.2053 -0.5205 -0.2628 -0.4148 0.1012 0.4025 0.0593 0.5883 0.6935 -0.912 -0.3703 0.5042 0.3035 0.3975 -0.593 -0.4051 -1.3955 -1.3016 -0.6173 0.302 -0.1554 -1.8444 -0.1226 -1.0788 0.3329 -1.3888 -0.1359 -0.2679 0.278 1.5178 2.0001 1.092 -0.6933 -0.3321 -2.0938 -1.9266 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0393227300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.713 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.477 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18261109639047841692 10554248 39 17316170594732166975 12011746 2 18413388726344473564 12236239 1 17313099748390607538 12390115 104 18196373620358035481 12516196 113 17989205962607243464 12596602 18 12679458677764760078 12670543 26 18411981325691116447 12788726 201 18340204081554768136 12954195 1 18129105528275497449 13288520 33 18272089413976532141 13402501 40 18343867718817745054 13533116 47 17417531431532326712 13631057 29 15792588507574887315 13668630 136 16271928220390118244 14528608 73 18113899364336317460 14573314 32 18342176656943497164 14790565 3 17476082328646356145 15048467 5 17095521781794890965 15099037 51 18410855477318587011 15183329 4 18342459201177166818 15196674 1 18335976502326790259 15348495 7 8286188449155088804 15475509 8 18199761253762704553 15575132 122 17313381180533846397 15788980 27 15267342924929979793 17349148 13 13038906663518986345 17870717 6 18413112745005454975 200 152 16988847159599916938 20645477 70 17703799094130466414 20871999 31 18410579448671897432 21033650 10 17678754340641774548 21150785 3 15430312569039008139 21267235 1 18337674222112340659 21279426 13 18339078181489110909 21285901 2 18200315416450012956 21637258 2 15841544146135823822 22061861 79 17704073980094250806 22122407 14 14851896811239873549 221357 26 18343017796097365353 2215653 11 18202275892721314141 22393880 68 18335972130356141781 2297311 6 18341897398570883173 23402539 116 18409725170780580183 23559900 14 18342731966045221136 2838139 119 15574713599276490174 2871803 45 18342181042706635838 3004659 81 18187363174181501610 335352 9 18410569592555422765 3472631 163 17604159215753684894 34797466 226 18341900735565417028 350125 39 18334292068252484773 351380 3 14405185054111797118 3759504 43 17240488030430763355 4340502 62 15140963919998431433 465052 167 15913330217063559948 4990 188 18342173358445504568 5283173 99 18338517443687024684 53794403 172 17824270516969620764 542803 24 16515402962684762005 59755656 215 18410570674359757911 9709674 26 18267301130383067074 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.92 14.37 1.96 1.05 4.11 0.11 -0.11 -1.55 -6.12 -0.99 0.07 0.74 -0.16 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 957.376 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 -0.12 11 -0.18 12 0.48 13 0.44 14 0.14 15 0.14 16 0.14 17 0.1 18 -0.15 19 -0.15 2 -0.49 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.15 3 -0.46 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 5 0.09 6 -0.14 7 -0.14 8 -0.15 9 -0.15 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 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 17 18 19 20 21 22 rings 6 4 5 10 11 12 13 rings 6 4 5 6 7 8 9 rings 22 0 0 0 1 0 1 0 1 117