60186918 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 17 17 18 19 19 19 20 20 21 22 22 22 23 23 24 24 24 25 25 26 26 27 27 27 28 28 29 29 31 31 31 14 48 16 18 30 31 9 11 15 12 13 18 16 22 47 9 10 12 32 13 33 11 14 34 16 35 36 37 17 38 39 19 40 41 21 42 20 43 44 45 21 23 46 24 49 50 25 26 27 51 52 28 53 29 54 55 56 57 30 58 30 59 60 61 62 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 8 9 10 12 32 1 1 9 5 8 13 33 1 1 10 8 14 11 34 2 1 11 5 16 10 35 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 3.8875 3.1284 -2.3251 -7.8339 2.4932 -0.4901 5.2865 1.7882 1.5167 2.5997 3.4414 0.4216 0.0966 3.4365 3.1541 3.9114 -0.5795 -1.7933 2.1484 -2.5553 -1.9389 5.9894 -3.9382 6.4052 -4.9637 -4.222 7.3487 -6.2728 -5.5311 -6.5565 -8.0532 2.3851 1.5872 1.9308 4.2684 0.1042 0.3611 4.302 2.8329 3.8674 3.7232 -0.1764 2.6868 1.6406 1.4172 -2.4371 5.8455 4.4201 5.3446 6.8683 6.8987 5.5177 -4.7642 -3.4338 6.8655 8.2456 7.6637 -7.0677 -5.6809 -9.1234 -7.524 -7.8111 2.206 1.0889 0.4011 1.1789 -1.4468 -0.7198 0.3794 -0.8995 -1.8248 0.2475 -0.4943 -0.5026 -1.4787 0.9906 -2.607 0.4167 -1.7886 -0.2479 -3.5387 -0.5965 -1.3281 1.1516 -0.1314 2.5246 -1.0568 1.2343 2.4455 -0.6164 1.6747 0.7494 2.5888 -1.4096 -2.8637 0.9674 -1.0207 -1.1654 0.5324 0.4049 1.2396 -2.2845 -3.1628 -2.3666 -4.391 -3.046 -3.962 -1.5951 -0.2117 2.6603 1.2669 0.5714 3.074 3.1008 -2.1257 1.9694 1.9787 1.8688 3.4509 -1.3418 2.7489 2.7508 3.0854 3.0252 1.7416 -1.5084 2.1625 -0.7768 -0.3504 1.309 -0.9993 1.8842 0.6823 1.2803 0.245 2.4258 0.3184 2.3131 -0.9377 -0.8423 -0.793 1.2637 -1.5926 0.0061 -0.942 -1.9982 -0.1975 -1.484 -0.3923 -0.1968 -0.2922 -0.5867 -0.3912 -0.5862 -0.7645 2.6515 1.0285 0.7859 0.7394 3.2388 2.7762 2.6397 3.1919 -1.7053 -0.1817 -1.6076 -2.0243 -2.4268 -0.8999 -1.8699 -0.3915 2.4165 -2.8763 -2.2986 -2.2938 -1.1965 -0.3907 -0.0521 0.5718 -0.5397 0.005 -0.737 -0.3804 -0.9302 -1.5848 0.2104 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396612600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.2925 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.367 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13406795553776489862 10670039 82 18059861619216855161 10673678 19 18412834598908402702 11135609 201 17603860148079726844 12035758 1 14201403777002196487 12895836 83 18339924912764206222 13540713 5 17201097880490053538 13668630 136 14764338345919284693 13782708 43 11240002230549805933 14068700 675 13542197065226670770 14341114 328 17530959185900065555 14931854 50 17489319585350038806 15082195 135 18343301427306070329 15183329 4 17489875924863488081 15475509 35 10735873950212366948 15510800 12 11095887120047970109 15961568 22 18114183029662467029 16994733 274 18187363250942189037 17492 54 17917438626701450746 21033648 29 16588037817491363243 21298829 104 18187087260676009645 21307412 95 15195289754845653973 21641784 216 17846218792311217153 21792934 111 13407063770632340855 22393880 68 17560514114062887006 23522609 53 17559414469844759825 23523766 6 17769659702900643670 23559900 14 16773795960966700234 24771293 8 17167865279369107853 25223398 141 18124320664663208718 2838139 119 18115310115412539700 3004659 81 18057599876406459071 3472631 163 17821733861611973342 34797466 226 18261959557715957679 392239 28 15430317001049307438 4066623 53 17846781802394421104 46194498 28 18266744588758722502 463206 1 13398625065168611941 5104073 3 15502376738239343985 5385378 56 16660354888596115400 563151 74 16588296224831976920 5718773 13 11384116332178609157 59682541 52 16988850492716539508 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.55 19.06 2.9 2.04 18.71 0.32 1.01 -19.22 -9.54 -2.52 -1.37 -2.54 -0.13 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1284.361 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 4 14 8 18 17 12 15 13 9 16 11 7 10 19 6 2 5 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.28 15 0.27 16 0.57 17 -0.15 18 0.62 2 -0.57 20 -0.01 21 -0.15 22 0.3 23 0.03 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.28 4 -0.36 42 0.15 46 0.15 47 0.37 48 0.4 5 -0.81 53 0.15 54 0.15 58 0.15 59 0.15 6 -0.47 7 -0.73 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 23 25 26 28 29 30 rings 6 6 13 17 18 20 21 rings 31 4 4 0 0 0 0 0 1 2