68252278 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 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 15 15 16 17 17 18 19 19 20 21 22 22 22 11 22 8 13 26 5 9 17 13 14 16 14 21 18 36 37 11 12 23 10 15 14 16 24 25 27 28 29 19 18 30 31 20 32 20 21 33 34 35 38 39 40 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 8 2 12 11 23 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 35 36 37 38 39 40 4.4005 2.9298 -3.4889 0.5675 -4.0168 -0.3607 -1.4076 2.8245 -2.1161 -1.7725 4.1376 2.4829 1.7977 -0.4514 -1.4032 -2.979 -4.1607 -2.0426 2.0259 -3.4843 0.8979 5.6194 2.0399 4.0673 4.9668 3.7903 3.2423 1.5197 2.4223 -0.3387 -3.1541 -5.2264 3.0184 -3.9962 0.9773 -0.411 -1.9305 5.5754 6.4617 5.769 1.4744 -0.6634 0.196 -0.925 -1.033 -2.9971 3.6842 0.6673 0.1095 -1.216 1.4103 0.6047 -1.451 -1.7407 1.3094 -1.8667 1.4194 2.5013 -2.7246 2.5483 -3.4595 2.1523 1.2135 2.4283 0.8944 -1.1745 0.0484 0.1157 1.6125 1.2736 -2.9209 1.4071 -3.1353 3.5044 -4.4711 3.6932 4.5511 3.1822 1.6243 2.1744 -0.7876 0.3394 0.1656 0.1912 0.4138 -0.6165 -0.6418 0.8435 -0.0707 0.0323 0.6095 2.3266 0.0164 -0.1401 -0.3488 0.3307 0.134 -0.3822 -0.4635 -0.1286 -0.7665 -1.0567 0.3051 1.0114 1.1104 0.5119 2.8882 2.5045 2.7513 -0.5525 0.4945 0.3273 -0.6002 -0.1556 -1.1501 -0.8204 -0.6544 -0.6897 -0.5992 -2.1395 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411727600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.4856 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.99 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18130238149753092810 10411042 1 17402333071465470550 10498660 4 18409165523757593452 10608611 8 18195806254792650663 10616163 171 18408323314914593537 10670039 82 18335707182619516380 10759866 29 18260825995381549000 10871710 139 18268425909540991447 10906281 52 18335145302281301485 11615756 256 18340767018443692201 12390115 104 18271823331545763401 12403260 363 18194664991661306643 12596602 18 17095518556100346224 13140716 1 18265056830178697963 14114211 80 18129399200943361601 14223421 5 18339080363659771963 14251757 5 18196664106096725940 14341114 328 17530960336803855008 14466204 15 17832416497776799882 14787075 74 17388821073954583339 14790565 3 18266751344594988005 14957384 54 17316178260510344052 15575132 122 18187929542174659796 19784866 170 18410300232905831467 20101258 96 17399246738199647602 23114952 82 18058741186592175830 23366157 5 18116714015362036914 23536364 44 17700155222343369620 23559900 14 18125149438167491907 350125 39 18339645529795257978 3524813 1 18058723735944503363 5252454 2 18202001027488035203 53794403 172 17903076629452209541 54672768 99 18122337983046742996 6287921 2 18264217919559202476 7097593 13 17391334226886748235 7808743 9 18266741458117563248 81228 2 17407650262294187730 9709674 26 18125157130992288167 9981440 41 18335139816959790386 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 416.99 8.83 4.23 1.09 6.02 0.52 -0.5 -7.04 0.51 -0.19 1.47 1.2 -0.3 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 898.413 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 78 44 21 103 77 105 107 7 58 95 41 43 91 12 49 10 38 6 66 51 57 29 17 19 2 74 13 37 101 40 99 47 90 73 71 45 84 85 86 39 106 5 93 96 70 20 88 100 83 52 8 54 33 64 61 50 22 25 60 76 18 92 4 81 87 102 72 97 9 24 67 69 89 34 62 27 3 104 53 94 11 65 42 59 23 75 46 48 28 68 14 35 16 15 30 36 32 56 31 63 26 55 82 79 80 98 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.56 10 -0.05 11 0.28 13 0.41 14 0.67 15 -0.11 16 0.14 17 -0.18 18 0.1 19 -0.15 2 -0.87 20 -0.15 21 0.16 22 0.28 26 0.4 3 0.6 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 4 -0.62 5 -0.71 6 -0.62 7 -0.9 8 0.37 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 donor 1 5 acceptor 1 7 cation 1 7 donor 3 2 4 13 cation 3 4 6 14 cation 5 3 5 9 10 16 rings 6 3 9 15 17 18 20 rings 6 4 6 13 14 19 21 rings 22 1 1 0 0 0 0 0 1 12