441429 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 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 22 16 18 11 21 16 20 12 38 13 39 14 40 15 41 17 42 19 43 21 44 12 20 23 15 24 14 16 25 17 26 19 27 28 18 29 22 30 21 31 32 33 34 35 36 37 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 1 1 1 1 1 1 1 1 1 1 1 1 11 2 12 20 23 1 1 12 4 15 11 24 2 1 13 5 16 14 25 2 1 14 6 13 17 26 1 1 15 7 12 19 27 1 1 16 1 3 13 28 1 1 17 8 18 14 29 2 1 18 1 22 17 30 2 1 19 9 21 15 31 2 1 21 2 10 19 34 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 36 37 38 39 40 41 42 43 44 2.4849 -1.5916 0.4656 -2.5779 3.7983 3.6957 -4.2759 3.5738 -4.9773 -2.6898 -1.6963 -2.4063 2.5661 2.8433 -3.7733 1.7979 3.5057 2.6876 -3.6683 -0.2829 -2.8645 3.3852 -2.2485 -1.811 2.0199 1.9061 -4.4952 1.7612 4.5347 1.7148 -3.2205 -0.3064 0.1783 -3.4106 4.3714 3.5063 2.8066 -3.1095 4.226 3.8659 -4.3191 4.1363 -4.8768 -2.543 -0.4501 0.9964 -0.8587 -2.5185 -2.0561 -0.0841 -1.5217 2.2304 1.2989 2.8829 -0.295 -1.2593 -1.3814 0.0133 -0.7102 -1.2945 0.9062 0.8891 0.7398 -0.7649 1.5889 1.6484 -0.2093 -1.4344 -1.975 0.4697 -0.7927 -2.2929 0.5685 1.3702 0.7752 -1.7378 -0.0317 1.7202 1.2189 2.709 1.5686 -2.3753 -1.632 0.8203 -2.4364 2.7554 2.2215 3.5041 1.4391 0.5336 0.2613 0.8278 -0.5498 -2.5108 -1.2886 -0.8452 -0.8065 -0.2905 1.1357 0.1825 -0.8084 -1.372 -0.2259 0.5092 -0.3221 0.9766 -0.6988 1.4649 0.2858 2.1019 2.081 -0.7215 -1.5494 -1.7142 0.5959 0.9625 -0.1485 0.8132 -1.6998 1.9691 2.1359 1.2287 2.3099 1.8644 3.0289 1.6293 0.2131 -2.8253 -0.9607 -0.2516 -1.0973 0.443 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BC5500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.1988 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.552 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18334299794112530437 10646746 165 18335134297889371584 10764073 3 17762583259370094272 11640471 11 16805602615791287682 11759241 127 18128240375817162733 12173636 292 18335974265107641511 12670546 177 17703504488758035407 12788726 201 16881054513872802707 128620 24 18335424611940731099 12892183 10 8502363443298556839 13224815 77 18261116270250363785 13675066 3 12035437346533260307 14123260 362 17749118785271981053 14790565 3 18195245517344096577 15239191 94 13830138281961289807 17349148 13 17749097915873013123 1813 80 13470397890501310675 18186145 218 18059582368658365003 19862831 5 18412548678060070595 20645477 70 17203331138913616430 21713013 43 17704079498979610983 21864079 5 16878231861402261477 22646028 28 13254797919084679871 22749437 52 17967814967819818901 235170 7 17703785959455739429 23557571 272 18262800790815501827 23559900 14 18411697660539807418 23596394 208 17846781823277464510 238 59 17775009041648455346 2838139 119 17827651562859945492 4028521 119 18260829276530827901 474 4 17095244700527506499 5161694 15 18059020479577449574 5281201 14 18202005408333564734 6049 1 18271537462833223002 633830 44 17603589586646342611 7615 1 17458338662998626098 9709674 26 18341606049147913099 9981440 41 17969219113220002880 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 394.06 9.44 2.4 1.69 3.55 0.5 0.15 1.5 3.2 0.5 0 -1.68 0.11 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 806.096 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 35 6 48 47 24 7 28 43 23 4 16 36 44 27 17 12 37 10 21 30 9 8 19 40 18 45 33 3 22 38 46 2 39 13 26 20 15 11 5 31 32 25 42 34 41 14 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.56 10 -0.68 11 0.28 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 1 acceptor 1 10 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 13 14 16 17 18 rings 6 2 11 12 15 19 21 rings 22 10 10 0 0 0 0 0 1 1