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1.1193 0.1063 1.7101 2.2331 2.4891 2.0264 1.223 0.9823 -0.415 0.4563 -1.9841 -2.2084 -1.7739 1.1141 0.6597 0.4294 -1.1246 0.1727 2.5169 2.1731 2.4675 -1.6208 1.6815 -3.0259 -1.2432 -0.1763 0.6472 -0.2095 -1.5538 -0.9189 2.1794 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBAB4900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 126.0307 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.078 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967817124505571308 10906281 52 17988086595345807388 11007060 377 18186799171533603889 11578080 2 17988093179799613275 12107698 1 18337387252864753515 12236239 1 14635162174758813796 13782708 43 18342178877431624158 13811026 1 18343298158666984110 13947920 75 18113616790175156947 15131766 46 15766658806445678425 15183329 4 18187362125581578050 15799311 1 17822007584557720114 18608769 82 18341610447241851350 19377110 9 17022623066157769938 21033648 144 18340762633324450237 21033648 29 17917698116188667778 21236236 1 18409729565065049159 21792961 116 17988647381315836302 23559900 14 18342168956268050176 25269216 80 18114761416086922358 2747138 104 18264219164984225746 3383291 50 18187650271107418755 350125 39 18271807972921716470 397830 11 18340766031133983472 4073 2 18342177739106444060 4340502 62 17531530876475957408 469060 322 17312821581140140743 5080951 261 18336811040664297687 5104073 3 18341885273894102850 6081469 158 18201998889533714551 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 699.78 18.6 3.14 1.67 6.61 0.08 0.04 -3.23 2.69 -5.61 0.16 -0.35 0.1 1.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1485.294 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 390.5 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 34 30 28 32 49 39 47 14 21 3 10 17 45 41 7 33 25 26 20 43 31 46 29 22 19 48 35 38 36 13 16 2 24 15 11 23 6 18 8 37 27 5 42 4 12 40 9 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.56 13 0.28 2 -0.43 25 0.42 26 0.28 29 -0.28 3 -0.43 30 0.7 31 -0.14 32 0.66 33 0.71 34 0.06 35 0.28 4 -0.68 5 -0.57 6 -0.57 7 -0.68 72 0.15 73 0.4 80 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 3 17 27 28 hydrophobe 5 1 12 13 20 25 rings 5 3 29 30 31 33 rings 6 10 11 17 18 23 24 rings 6 8 9 10 11 14 16 rings 6 8 9 12 13 15 19 rings 36 9 6 3 0 0 0 0 1 1