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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 62 63 64 65 66 67 68 69 70 71 1.9584 -1.5316 7.1975 -5.2313 -1.0596 -0.4255 3.2347 -2.7616 -6.0685 0.6048 0.0148 0.8296 -3.1488 -0.3924 1.8984 -1.1614 0.315 -1.7044 -4.1752 -4.0677 1.9614 0.8498 3.1954 4.0086 1.05 -1.5868 3.7627 5.3549 5.1072 5.8908 -3.9102 -3.9487 -5.257 7.948 -2.9287 -5.8225 0.3222 1.8857 0.802 -0.2935 -3.3189 -0.0887 -1.3859 -1.2282 -2.089 0.3614 0.9648 -1.6163 -1.2029 -3.6748 -4.8496 -5.0317 -3.8538 0.8187 3.5573 0.1076 1.4408 3.1705 5.9093 5.5361 -2.9118 2.0682 8.0289 7.5518 8.9642 -2.7071 -3.2718 -2.0008 -5.4544 -6.9165 -5.535 4.0343 3.3887 -0.678 1.9373 -3.1268 1.5592 1.792 1.4987 1.5464 -0.7626 -1.1624 -2.0313 -4.1831 0.1804 0.0089 -2.146 -3.3251 -4.3857 -5.0744 -3.637 1.3842 2.3158 -0.4258 0.7101 2.9577 2.2411 -1.6706 0.659 -1.7371 -0.588 1.5955 1.9629 1.3478 0.5342 2.3585 0.9212 -1.9139 -2.1693 -1.6337 -0.2747 -3.8815 0.2931 -0.2712 -2.6324 -1.5764 -4.1136 -3.6422 -5.0855 -4.8612 -3.4322 -2.9581 -5.362 -5.8287 3.1043 2.7497 3.3669 2.2486 -2.5802 1.5889 -2.7006 0.9744 4.431 0.982 1.2367 0.2774 3.4264 2.1668 1.7966 -0.0746 0.8785 1.6173 -2.0993 0.0825 1.2081 2.1259 -0.385 -0.805 -0.229 -0.4607 1.0879 -0.5968 0.7795 -1.475 0.2981 -1.3597 -0.3758 0.7007 -0.833 -0.0268 -0.3375 -0.755 -0.5104 -0.8634 0.0521 0.1211 -2.2356 -0.3671 0.4008 0.5017 0.7838 0.8304 0.3626 1.6816 0.0453 1.236 2.6627 -1.2458 -2.4426 -1.733 1.3851 1.347 1.3247 -2.4091 -1.3765 1.6831 0.5682 -1.5946 -0.0079 -0.8678 0.8261 -1.7434 -0.4368 0.2602 -1.045 -0.1003 -0.2514 -2.6155 -2.9737 0.3777 0.5265 1.0478 -1.3178 -2.9802 0.2397 1.9772 1.5527 2.578 3.6847 2.5188 -1.5136 -1.2194 -2.0406 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C6800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.3803 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.224 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17416672554253431241 10074138 170 18337374015923780058 10076449 9 18123203307994625902 10675989 125 17112703042881137029 1100329 8 18408602591136911813 11115154 58 17339522258547652695 11227688 84 16682871464661794383 11456790 92 18048886479581783579 11578080 2 17844511396797486824 12202916 173 17895478016994268817 12440605 4 17901405685515635904 12788726 201 17838070543238383591 13140716 1 18339359768209110060 13540713 5 18117005587795993020 13692114 37 18273219673307465679 14400156 266 18336836398293606028 14400156 413 17325474997324105327 14866123 147 18408315584042312002 15264996 142 18260561047170592115 15420108 30 18266176132825954499 15475509 84 18051416463629787459 19319366 153 17556314869330293401 20028762 73 18271239426805724847 20642791 105 18341050834578603323 20642791 13 18338231682639024502 21133410 90 17417528150446072099 21304303 172 18340484594458927270 21344244 78 17835507602871991114 21583282 1 17313968418617348716 22223350 30 18271237321960325313 244849 19 17202787941831210398 25019877 29 18130782318373587998 25147074 1 18114467876731329884 3493558 16 18338800125734142559 4403749 210 18262791857173295188 5104073 3 18267283474911879762 6376802 137 17774998059765440891 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 692.48 14.24 5.89 1.7 13.76 5.68 -0.25 -1.23 -7.16 -8.55 1.16 -0.8 -1.62 -2.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1499.955 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 379.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 14 58 23 54 48 51 26 50 33 56 31 10 64 11 42 49 63 43 57 53 13 17 66 34 61 24 40 16 62 60 59 22 47 44 55 18 39 15 37 27 32 9 35 52 65 46 25 6 41 4 29 38 2 21 20 36 19 8 45 7 5 12 30 28 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 44 1 -0.68 10 0.18 13 -0.19 14 0.3 15 -0.18 16 0.27 17 0.27 18 0.37 19 -0.2 2 -0.57 20 -0.2 21 -0.33 22 0.48 24 -0.15 25 0.28 26 0.69 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.06 32 -0.04 33 0.11 34 0.28 35 0.18 36 0.18 4 -0.02 41 0.1 5 -0.81 50 0.1 51 0.1 52 0.1 53 0.1 55 0.27 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.37 62 0.4 7 0.03 8 -0.49 9 -0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 4 9 31 32 33 rings 5 7 15 21 23 24 rings 6 23 24 27 28 29 30 rings 6 5 10 11 12 16 17 rings 6 6 10 14 15 21 22 rings 36 1 1 0 0 0 0 0 1 2