4420032 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 35 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 17 20 20 21 21 22 22 22 23 23 23 24 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 40 24 14 18 19 14 15 41 8 16 26 9 17 27 18 28 19 29 11 12 13 14 15 20 16 18 17 19 21 22 23 24 42 25 30 43 44 45 46 47 48 25 49 50 51 52 53 54 55 31 33 32 34 56 57 58 35 59 36 60 37 61 38 62 39 63 40 64 39 65 40 66 67 68 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 4.8114 0.6235 -1.6154 -0.1959 2.6843 -1.4513 0.906 -2.2172 0.2042 1.1901 2.4892 0.0127 0.9714 1.4124 3.3177 -0.1208 1.2967 -1.3722 0.2716 2.9179 4.5761 0.9649 2.0306 4.189 5.0107 -1.9952 1.803 -3.5226 -0.6767 5.4491 -4.3321 -1.1298 -4.011 -1.0999 -5.617 -1.9971 -5.296 -1.9672 -6.099 -2.4159 3.0986 2.299 0.6053 1.2014 1.8354 2.5042 1.3482 2.853 5.9963 -1.6409 -3.088 -1.6755 2.8314 1.537 1.7874 6.4049 4.96 5.67 -4.0053 -0.8053 -3.406 -0.7984 -6.245 -2.3419 -5.669 -2.2989 -7.0995 -3.0914 0.7563 1.1674 0.3652 -1.174 1.7862 2.4526 -3.0359 1.8608 -2.9784 0.5979 0.9416 1.2611 -0.8594 1.1991 1.6365 2.1044 -1.7351 1.0579 -1.6678 0.6676 2.0822 2.6187 -1.4448 1.1083 1.81 2.4797 -4.164 2.2919 -3.9973 2.8227 1.5002 -4.0122 3.5118 -4.9946 1.9241 -5.0144 3.9356 -5.9968 3.1418 -6.0069 2.2575 0.0905 3.5244 1.9244 2.9878 -2.3455 -1.0874 -0.7415 2.1435 3.3686 2.4938 1.5923 -3.9044 -5.0526 -4.4453 3.1006 3.7462 2.2042 0.5338 -3.2752 4.174 -5.0046 1.3034 -5.0261 4.8871 -6.7659 3.4719 -6.7871 -3.5831 2.8761 1.4175 -1.3854 1.948 -1.3436 1.3214 -0.3287 0.1087 0.5271 -0.1605 -0.0782 0.6712 1.9422 0.7201 -1.1148 1.6361 0.442 -0.3714 -1.4489 0.3676 -2 2.9025 -1.8312 -0.9305 -2.6981 1.5529 0.0159 -0.3328 1.3178 0.8364 -1.6556 -0.4624 0.5514 1.1753 -2.09 -0.1236 0.1169 0.6954 -1.2038 2.7432 -2.1288 -2.5078 -2.8083 -1.4576 3.3065 3.6786 2.7605 -1.2494 -3.2297 -2.727 -3.257 1.2752 0.9733 2.6109 0.861 1.645 2.1939 1.2064 -2.383 -1.0751 1.5949 1.8077 -3.1198 -0.4913 0.8084 0.9594 -1.542 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004371C000000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 162.1357 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.917 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17553195911292864448 10721379 63 17621056269303975869 10815517 723 18053397766788422731 11115154 58 17472972282729175695 11297750 10 17554040331596207344 11445158 3 17825942624735777750 11488393 25 17757294590268981418 11513181 2 18342744009724525511 11720765 8 17042321117237403191 11991303 11 18265920070885631510 12788726 201 17686624949710369988 12857493 111 17403727239219172112 12977781 61 17916880122724665526 131258 43 16977595607710221702 13757389 114 18192733312634340981 140371 6 16537919097111809275 14400156 350 17974560308643100932 14955137 171 17906444438405490082 15219462 58 17624937868047150400 15361156 5 15749205720879901415 15420108 30 18408595955296265097 15444296 7 18115311052106209486 15484559 13 18057334876807641630 15927050 60 18411415120844049034 16114785 44 17972334068496058840 18365409 1 18267306607178584909 19319366 153 18128807543745051341 20642791 13 17978224191093597752 21716022 299 17259084903857082134 21857420 4 17546995790461090887 22899556 56 17697843172359373560 23559900 14 17830733149964645225 255183 313 18261664956897703760 27425 322 18343014514869653956 3388396 114 16821962481388243308 38695281 34 18337121081020250221 4015057 19 13376046194730019586 4461854 278 18194150558444523227 44802255 64 17465433825193079134 563151 248 18187068569436922672 57527585 21 16597636756593902788 9658208 31 18341904012646751244 9831232 110 17689714161574784029 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 786.61 9.59 8.39 2.75 0.91 15.68 -0.65 -13.84 -1 12.32 -1.94 -2.83 0.1 -1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1750.043 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 430 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 9 13 5 7 24 21 14 16 8 20 19 17 18 11 3 4 10 6 22 15 23 12 2 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 53 1 -0.11 10 0.48 11 -0.14 12 -0.12 13 -0.12 14 0.57 15 0.12 16 -0.04 17 -0.04 18 0.62 19 0.62 2 -0.57 20 -0.15 21 -0.14 22 0.14 23 0.14 24 0.11 25 -0.15 26 0.37 27 0.37 28 0.12 29 0.12 3 -0.57 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 0.37 42 0.15 49 0.15 5 -0.55 59 0.15 6 -0.49 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.49 8 -0.16 9 -0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 5 10 11 14 15 rings 5 6 8 12 16 18 rings 5 7 9 13 17 19 rings 6 11 15 20 21 24 25 rings 6 28 31 33 35 37 39 rings 6 29 32 34 36 38 40 rings 40 0 0 0 0 0 0 0 1 2