45791746 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 8 8 8 8 8 8 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 1 1 1 1 1 2 2 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 24 24 24 25 25 27 27 28 29 29 29 11 52 14 55 23 27 28 26 28 8 11 12 18 9 15 30 10 17 31 13 14 32 16 23 14 33 34 19 21 22 35 16 36 37 38 39 20 40 41 42 43 44 20 25 45 46 24 47 48 49 50 51 27 26 53 54 26 56 57 58 29 59 60 61 1 1 1 1 2 1 1 2 2 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 11 12 18 1 1 8 7 15 9 30 2 1 9 8 10 17 31 1 1 10 9 13 14 32 1 1 11 1 7 16 23 1 1 13 10 19 21 22 3 1 14 2 12 10 35 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 2.4445 -0.5247 4.5097 5.4878 -6.8685 5.2321 1.1813 0.0544 -1.323 -1.7103 2.3922 0.8104 -3.164 -0.5825 0.6331 2.134 -2.3798 1.4031 -4.1567 -3.7723 -3.5367 -3.2881 3.7417 -5.0234 -5.3327 -5.8131 4.0952 5.9335 7.4226 -0.0468 -1.287 -1.7552 0.8132 1.557 -0.8122 0.1686 0.4919 2.3736 2.7023 -2.1318 -2.3824 2.0817 0.48 1.8408 -4.4873 -3.8116 -2.9886 -3.2299 -4.3376 -2.8105 -2.8432 3.1257 -5.2164 -5.3737 0.1555 -6.0037 3.596 3.769 7.7006 7.7626 7.8999 0.9852 -1.4714 1.77 -0.7135 -1.3523 -3.0095 0.6629 1.5949 1.273 -0.1939 1.3122 -0.7722 -0.5916 -1.2148 2.9925 2.832 2.2555 0.7391 0.4931 1.9186 -1.9519 -0.7263 0.928 -2.2655 0.2401 -1.1471 -0.5424 -2.0086 -2.036 1.4647 1.3795 -0.1996 -0.8489 -1.4816 -2.172 3.7299 3.3376 3.3591 3.3158 3.2775 2.2495 -0.0496 0.6295 1.6925 2.6284 2.0698 -2.7744 -1.9443 -0.7443 0.104 -1.6566 1.5364 -3.1858 -2.4129 -2.1498 1.0358 -1.0028 -1.021 -1.5262 -3.074 -1.56 1.8741 -1.7075 -0.5041 0.1857 1.3796 0.203 -0.2381 0.2599 -0.3407 0.0354 0.489 0.1887 -0.4502 -0.3119 0.0563 0.3713 0.1889 -1.7747 -0.0099 -0.3224 0.2082 -1.9847 -0.0412 0.1566 0.5886 0.7836 0.0274 0.2612 0.4278 1.3503 -1.4295 1.1378 1.283 -0.1823 0.1698 0.7188 -0.9742 1.3023 -0.4305 -0.1208 1.2869 -2.1151 -2.3471 -2.0887 0.1114 -1.4082 -0.267 1.2636 -2.3035 -2.5139 -2.3512 2.2961 0.719 -0.8698 -1.8572 0.8944 0.885 -0.9006 1.3536 0.4854 -0.4323 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02BABA0200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.7129 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.915 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18341602690203887217 10366900 7 13695867038890548941 11135926 11 18195515112335531404 11456790 92 18060150838673261379 11578080 2 12822744760662995314 11961588 58 10375875147786927053 12035758 1 17703786999169997854 12107183 9 18269564849237843105 12166972 35 17967538982053925380 12236239 1 17967817158253315181 12403259 226 18410851096758666749 12422481 6 17417808401220076398 12633257 1 16773797038560353457 13009979 54 18187372016759723469 13073987 5 18411982477122718584 13140716 1 17908981359311903105 13224815 77 18267864059568845301 13533116 47 18336267937501348290 13685833 64 18407478856204855154 13782708 43 17676483964646407579 14251764 30 18260266343514780074 14341114 176 18334860558322925177 14420673 8 18410857611959972955 14955137 171 18412825780712607720 15042514 8 18339643322082068440 15196674 1 18410854377839010500 15927050 60 17909268323837066894 16728300 4 18265043631343822726 17492 89 18266174118317344243 1813 80 17676202451663538908 18393751 57 16619236713839630121 19591789 44 18411133636807528414 1979834 28 17346325877739234782 21033648 29 17632283593194264369 21130935 74 18268996556587899963 21267235 1 18409735041121977778 21279426 13 18335135354266742620 21682296 61 18412267207489350211 22950370 63 18408888455433107132 23522609 53 18122660294351581625 23559900 14 18337945783397469761 3004659 81 18186519891743792506 335352 9 18339638945615856805 3383291 50 18334571348111037658 34797466 226 16371011861736189596 350125 39 18412266137862690693 3680242 22 18341625840468008913 46194498 28 17095805537494305372 465052 167 18413393133518943916 5104073 3 18273495663288978464 54039377 194 18410016503715329870 59755656 215 18259700091011479275 6081469 158 18187078478195337135 636775 8 18340215069131059606 7970288 3 18337669827506702819 999808 66 18113629971239988523 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.59 14.97 3.09 1.17 8.23 0.43 -0.34 -12.42 4.09 1.9 0.31 -0.58 -0.12 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1201.072 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.3 Conformer RMSD 7 2010.05.05 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 9 12 25 21 24 10 23 6 16 20 11 2 18 7 19 13 5 22 8 26 4 17 15 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings 29 7 6 1 0 0 0 0 1 10