6960366 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 63 64 65 8 8 8 8 7 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 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 3 -1 1 2 2 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 12 13 14 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 29 29 30 30 31 31 32 32 33 35 35 36 36 37 38 38 38 15 28 38 34 34 6 9 15 12 8 14 20 13 10 11 39 12 40 41 13 14 16 18 42 17 21 22 19 43 44 24 25 23 45 46 29 30 26 47 27 48 34 49 50 31 51 32 52 28 53 28 54 35 55 36 56 33 57 33 58 59 37 60 37 61 62 63 64 65 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 9 5 11 10 39 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 63 64 65 1.2291 -6.2686 -2.6576 -3.5715 -0.2582 -1.4994 3.8781 3.024 0.531 -0.4792 1.7059 -1.641 1.7111 3.0671 0.1426 -2.8569 -0.854 0.6406 -0.3002 5.2556 -2.9509 -3.9095 -1.2667 0.0859 0.1529 -4.0974 -5.0562 -5.1501 6.0419 5.8599 -0.9566 -0.8894 -1.4442 -2.6308 7.4324 7.2505 8.0366 -7.3068 0.8982 -0.7827 -0.1386 3.4529 -1.7816 -1.0666 0.6274 -0.0282 -2.1543 -3.8593 -1.4301 -0.7976 0.4554 0.5732 -4.1655 -5.8353 5.6153 5.2776 -1.3896 -1.2703 -2.2572 8.0451 7.7216 9.1192 -6.9751 -7.7179 -8.1186 -2.9364 3.5986 -5.7873 -6.0683 -1.1698 -0.7172 0.6586 1.1124 -0.1767 0.9206 0.2843 0.4581 0.9127 0.1537 -2.4618 1.2833 -3.2943 1.3214 -4.6888 0.7393 2.5248 0.8199 -5.6138 2.5944 0.4466 3.3028 1.598 2.8394 0.231 1.3257 2.9923 0.8447 2.1176 -5.8395 0.3094 1.404 0.8958 3.0644 -0.6407 0.8847 1.9279 -0.3001 -3.3403 -2.8015 -4.6203 -5.1555 2.916 -0.1429 -5.2153 -6.5979 3.2901 -0.5496 4.2687 1.1784 -0.234 1.7311 3.9826 0.163 2.4268 -0.0863 1.8604 0.9567 2.936 2.141 3.799 0.9945 0.4909 0.8229 -1.2512 0.9454 0.6037 0.2521 -0.681 1.6775 1.9822 0.8514 1.1374 -0.37 1.1856 0.6603 0.9674 -0.1084 -1.23 -0.3596 0.1761 1.5965 0.1782 -1.098 -1.0964 -2.2009 1.4365 0.018 0.6473 1.2102 -0.9358 -1.9333 -3.038 -2.9041 -0.4375 1.1324 -1.0137 0.0206 -0.3294 2.6011 3.0344 1.7368 2.0891 0.4709 -1.064 -0.9424 0.5962 2.2216 -0.3236 -2.1075 -1.2181 -0.3469 -2.3175 1.9295 -0.6091 2.0937 -1.7595 -1.828 -3.7927 -3.5545 1.9373 -1.8794 -0.0401 -1.3653 0.0924 -0.3425 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006A34EE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.0397 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.957 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18336265652510915904 11115154 58 17617092946909640655 11297750 10 17699004312135334426 11331351 85 17835517494186987406 11488393 25 17757260483997227770 11720765 8 17260464194213613207 11763715 3 17545338821974148970 12422481 6 17458916920511324352 12633046 712 18273207622156039288 12977781 61 17701847495066384742 13757389 114 18337401520936151444 14068700 675 18050568748670499278 14840074 17 17603594019179634452 15297060 5 18343586214171831257 15420108 30 18408600331936901219 18365409 1 18339924913539653351 25019877 29 18337682918761634941 255183 313 18260546719201604124 3103668 31 18196930183726703603 4017518 198 18341343193345509086 44280117 145 18195532713469517692 5028188 123 18339090406596525100 504843 32 18408888438490907515 5080951 261 18191281940964974394 59755656 520 18343013368444895676 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 738.62 15.11 7.35 2.15 21.76 20.29 1.3 -16.19 -2.6 -13.93 1.92 -0.55 -1.18 -1.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1617.15 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 400.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 23 19 28 24 26 20 13 8 21 16 5 12 9 22 18 11 10 17 7 4 25 6 27 15 14 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.57 10 0.06 11 -0.18 12 0.3 13 0.23 14 -0.3 15 0.57 16 0.09 17 0.06 18 0.05 2 -0.36 20 -0.02 21 -0.15 22 -0.15 23 -0.11 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.91 35 -0.15 36 -0.15 37 -0.15 38 0.28 4 -0.9 42 0.15 47 0.15 48 0.15 5 -0.3 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.51 60 0.15 61 0.15 62 0.15 7 0.59 8 -0.71 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 acceptor 3 3 4 34 anion 5 5 6 9 10 12 rings 5 7 8 11 13 14 rings 6 16 21 22 26 27 28 rings 6 18 24 25 31 32 33 rings 6 20 29 30 35 36 37 rings 38 1 1 0 0 0 0 0 1 1