5341680 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 8 8 8 8 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 9 10 17 31 21 6 9 10 13 24 8 9 11 10 12 15 22 16 23 14 25 17 18 16 26 27 19 20 28 21 29 21 30 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 13 6 25 14 17 18 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 0.6999 2.0393 -2.0333 -6.0613 1.0208 -0.2118 2.7483 3.1502 1.3512 2.0188 3.6004 4.4227 -1.1313 -2.3435 4.8952 5.3018 -2.8602 -3.1794 -4.0824 -4.4026 -4.9428 3.2894 4.7365 -0.5217 -0.7498 5.6014 6.3151 -2.8006 -4.4774 -5.0261 -1.2378 1.8818 -2.5647 0.9544 0.8494 -0.4433 -0.8031 0.7867 -0.5476 0.8589 -1.3577 1.7943 -0.9356 -1.1767 -0.6553 1.4216 0.0713 0.4576 -1.2167 0.9618 -0.734 0.3969 2.8319 -1.9724 -0.3216 -1.9548 2.1822 -0.1877 -2.0441 1.7869 -1.1493 1.2895 -0.4415 -0.5578 -1.7248 0.7839 -0.6266 -1.0684 0.0843 0.0489 -0.3586 -0.4168 0.4854 0.4134 -0.1499 0.0563 0.8583 0.8228 -0.7384 1.1109 -0.5089 1.3628 0.5646 0.5136 0.387 -1.9042 0.5072 1.1814 1.119 1.7039 -1.0908 2.1459 -1.2748 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005181F000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.7598 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18188202204353109088 10498660 4 13686027457878415627 11089746 13 17274815870208309944 12236239 1 17060616685775610599 12507557 5 18342179990175800649 12507560 40 18334574620526982487 12596602 18 17418093243424792275 12633257 1 17968380142782375897 13583140 156 17096620219876028308 13675066 3 18260263062254536062 14341114 176 18113056034628315520 14350574 20 8934998179073498035 14386348 63 18259705575378169943 14790565 3 17905047307214895772 15188451 53 17168713067485979547 15653759 3 17894630361610120957 17870717 6 11095887085993458777 1813 80 15285358405560620270 18785283 64 18115594905650835460 19784866 170 18408884044839025124 19784866 240 13045940192415581531 19784866 9 18272650151742286426 20157964 124 18201440234288769119 20739085 24 18335707169697775252 20871999 31 12103852254564739387 21033648 29 18340187644503961912 21065199 12 18334016081737271075 21637258 2 14490473127591278033 22122407 14 17703522051375448193 22393880 68 10519992534501169905 22646028 1 13623526861531423067 22854114 59 18411701006060660271 23559900 14 17895763863493689382 26918003 58 18335422369983419217 3472631 163 15697998552596945209 351380 3 13840264797054092465 4028521 119 12247683764176687677 5104073 3 18339072795806123346 542803 24 17060620001405856419 5924683 9 18265051517346734075 602551 16 16877946061440820090 633830 44 17774720974050140956 8272917 22 18059859420087968174 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 398.73 12.3 1.82 1.13 4.21 0.23 -0.01 -2.78 5.03 -1.11 -0.12 0.72 -0.01 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 888.025 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 2 5 3 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.54 11 -0.15 12 -0.15 13 -0.05 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.14 2 -0.57 20 -0.14 21 0.54 22 0.15 23 0.15 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 4 -0.57 5 -0.1 6 -0.52 7 0.09 8 0.09 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 6 donor 5 5 7 8 9 10 rings 6 14 17 18 19 20 21 rings 6 7 8 11 12 15 16 rings 21 0 0 0 1 1 0 0 1 12