5362065 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 16 16 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 3 4 4 5 6 7 7 8 8 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 19 20 22 23 23 24 25 25 26 27 29 29 29 15 19 27 28 17 21 39 21 22 12 29 30 45 30 15 17 18 16 22 33 24 26 28 28 43 44 16 31 17 32 20 21 20 34 35 23 24 25 36 26 37 38 27 40 30 41 42 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 15 1 10 16 31 1 1 16 11 15 17 32 1 1 12 -1 7 24 26 22 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 1.2677 -5.7972 1.534 4.635 4.5751 -1.6561 -1.4479 -0.0579 0.7858 2.3244 -0.7414 -2.6759 -5.0331 -7.1849 1.5565 0.4316 1.4887 3.5056 3.0496 3.9048 4.2928 -1.6577 5.1772 -2.7822 6.3164 -4.0157 -4.2465 -6.0226 -1.4154 -0.1106 1.9924 0.1399 -0.9058 3.1225 3.4137 5.1807 7.2353 6.4069 5.1635 -3.6101 -1.5027 -2.233 -7.9245 -7.3586 0.7851 -2.0984 -2.3528 0.2225 -0.1624 1.4208 -0.0409 1.9893 5.1208 3.508 -1.0514 -1.0612 1.3767 -0.0475 -0.7317 -2.2103 -1.6758 -0.6447 -0.6827 -2.1351 -1.194 0.3269 -0.3095 -0.9029 0.2174 -0.8066 -0.5511 -1.788 -0.9126 3.2427 3.9346 -3.1569 -2.3871 -1.1843 -1.8725 -3.1625 -0.7462 -0.5753 -0.9879 0.4782 -2.3784 3.0834 3.8723 -1.4262 0.1046 5.594 -1.6772 0.1605 2.3431 1.8941 0.2448 2.3015 -0.0332 -1.0733 0.2959 0.5215 0.3955 -0.319 -0.7249 -1.4264 0.1024 1.0149 1.5023 -0.0415 -2.078 -1.2315 0.687 1.111 -1.8655 0.2574 -1.191 0.062 0.6268 -0.7449 -0.698 -0.4165 0.4435 1.7968 -0.6009 -3.1392 -1.9633 -2.9403 -1.7212 -0.1266 2.4161 1.2708 -1.7782 -0.3306 -1.4155 -1.9741 -0.9072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051D19100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.9138 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.57 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18263078821138711413 10670039 82 18260838042907161036 12156800 1 14782032798718167661 12236239 1 14620798219209681011 12788726 201 18041840597978182665 1361 2 18270679895234437365 13782708 43 17988368070349262510 14725015 67 18335968823310867848 14790565 3 17617089206230723517 14840074 17 17988923405446311967 15475509 8 18341053996328439749 15664445 248 18409727374557790739 15961568 22 18336267933486618676 167882 2 17973443501514229141 17492 54 18189909780075682396 1813 80 18342460344329576975 20511986 3 16226318313628615055 21285901 2 18272089375089685476 21344244 246 18051136083922082461 235170 7 18129943369162910230 23522609 53 15553064297194340451 23557571 272 18339931415344438687 23559900 14 18337944719062673321 24771750 20 17825682320232838517 3298306 158 17756718794279998093 4017518 198 17548703332304915772 46194498 28 18202569467090104028 532947 4 18118685658901508345 54039377 194 15123522372011758206 6287921 2 17986663973027452241 6669772 16 17762631976419864981 6913067 236 18271798012787529898 7399639 24 18130213887931100202 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.09 13.68 4.02 1.84 9.09 7.36 -0.33 -8.37 5.02 0.81 1.78 -1.39 -0.49 1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1167.78 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 32 28 20 27 8 26 23 12 13 33 25 3 7 31 15 16 14 24 19 2 17 9 22 6 29 18 5 30 21 4 11 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.45 10 -0.39 11 -0.65 12 -0.51 13 -0.57 14 -0.88 15 0.44 16 0.28 17 0.58 18 0.12 19 0.37 2 -0.08 20 -0.14 21 0.71 22 0.63 23 -0.15 24 0.54 25 -0.3 26 0.14 27 -0.11 28 0.46 29 0.34 3 -0.57 30 0.66 33 0.37 36 0.15 37 0.15 38 0.15 39 0.5 4 -0.65 40 0.15 43 0.4 44 0.4 45 0.5 5 -0.57 6 -0.57 7 -0.22 8 -0.65 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 11 donor 1 12 acceptor 1 14 donor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 3 13 14 28 cation 3 4 5 21 anion 3 8 9 30 anion 4 10 15 16 17 rings 5 2 13 26 27 28 rings 6 1 10 15 18 19 20 rings 30 2 2 0 1 1 0 0 1 4