439693 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 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 9 12 11 29 13 33 17 35 9 14 16 15 16 14 19 30 18 19 10 20 11 21 22 12 23 13 24 25 26 15 17 27 18 28 31 32 34 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 9 1 5 10 20 1 1 11 2 10 12 23 1 1 12 1 11 13 24 1 1 17 4 15 18 28 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 -2.2932 -3.4543 -4.3104 4.0335 -0.0775 1.1661 1.5805 4.0093 -1.2768 -1.8907 -3.3355 -3.5755 -4.1308 1.2214 1.9753 -0.0601 3.4551 4.0792 2.8844 -1.0263 -1.8181 -1.3994 -4.0271 -4.2261 -3.4373 -5.0965 -0.9606 3.7313 -2.9623 0.8684 5.1464 3.6493 -4.6659 2.9189 3.6739 0.2837 -2.4994 2.1752 1.3014 0.2544 2.0341 -1.4133 -1.4284 -0.5377 -1.1501 -1.3077 -0.0936 1.0977 -0.1582 0.9504 1.5817 1.0262 -0.2531 -1.8632 -1.3034 -0.4602 -2.0894 -1.3881 -0.3258 1.4286 0.8549 2.1683 1.8552 -2.3875 -2.0787 -0.0633 -0.5027 2.9216 -2.8021 2.1509 -0.8724 -0.2109 -0.4621 -0.9857 -0.0255 0.4677 -0.4019 -0.0242 -0.2719 0.9788 0.5632 -0.3281 0.4401 -0.0785 0.2234 0.3105 0.2881 0.8554 -0.4661 -1.0133 1.8279 1.2508 1.4059 -1.1789 1.2198 0.8942 0.4315 0.9513 -1.0412 -0.6919 1.0231 1.8338 0.0498 -1.0442 -1.2939 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B58D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.5037 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.016 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18119814857042346339 10608611 8 18410570729914686281 10616163 171 18266745859863176671 1100329 8 16608851233608636379 11405975 8 18334010566825124922 11471102 20 18413103953049215756 116883 192 18196657298241025092 12500047 106 18411414021083910035 13296908 3 18410575093316635362 13583140 156 17631720681726398811 13675066 3 18201714072185834688 13760787 19 18261114084206896900 14790565 3 18122067769706995172 14965852 173 18410855507937310987 15196674 1 18411418423314820058 15219456 202 18409730668370490723 15375358 24 18341890758013509831 15442244 35 18341616958233054057 16945 1 18200872984840982384 17834072 14 18341328920535583762 18186145 218 17749385949343892734 200 152 17988354992484536551 20281475 54 18408884057386284238 20645477 56 18408887339379803241 20645477 70 18201719513930790318 21267235 1 18412554205677906994 21421861 104 17897158014452013362 21501502 16 18335140942219609111 221490 88 18337960081527954602 23402539 116 17603575353114122364 23559900 14 18339359644166923522 26918003 58 18412257307758200418 296302 2 18335704965878035096 335352 9 18267303131811498871 34934 24 18340761559650911698 4214541 1 18410573981315452273 4921388 177 16660937663543698659 5104073 3 18410572898593310984 543358 83 18338802195717981234 633830 44 17458346342389465194 77779 3 18408042926627502999 81228 2 17981624670898566752 8809292 202 18334577923425515323 9709674 26 18336269045265872323 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.61 8.91 2.23 0.84 1.03 0.14 0.04 -0.09 -0.11 0.66 -0.09 -0.05 0.01 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 743.587 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 19 13 15 6 20 21 3 24 12 7 8 11 25 5 4 17 9 10 14 1 23 22 16 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.56 11 0.28 12 0.28 13 0.28 14 -0.07 15 0.05 16 0.04 17 0.46 18 0.25 19 0.44 2 -0.68 27 0.15 29 0.4 3 -0.68 30 0.4 33 0.4 34 0.06 35 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.53 8 -0.7 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 donor 3 5 6 16 cation 3 7 8 19 cation 5 1 9 10 11 12 rings 5 5 6 14 15 16 rings 7 7 8 14 15 17 18 19 rings 19 4 4 0 0 0 0 0 1 2