70611902 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 9 8 8 8 8 8 8 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 2 2 3 3 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 22 24 24 24 25 25 26 26 27 27 28 28 30 30 30 31 31 31 12 11 48 16 53 20 23 26 59 29 9 11 14 19 10 13 32 12 18 33 15 20 16 17 15 34 35 16 36 37 22 38 39 21 24 25 23 40 41 42 43 44 26 23 27 45 46 47 49 50 51 28 52 30 54 29 55 29 56 31 57 58 60 61 62 1 1 1 1 1 2 2 1 1 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 11 14 19 1 1 9 8 13 10 32 2 1 10 9 12 18 33 1 1 11 2 15 8 20 2 1 12 1 10 16 17 1 1 15 11 22 13 38 2 1 16 3 14 12 39 2 1 17 12 21 24 25 1 1 26 6 20 30 54 3 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 1.2554 -3.9246 0.871 -2.4294 3.7324 -5.5108 6.0572 -1.4717 -0.6784 0.8248 -2.927 1.4288 -1.4796 -0.9116 -2.9518 0.6145 2.9871 1.5188 -1.3847 -3.2957 3.6027 -3.8765 3.0237 3.4115 3.5738 -4.7735 4.5785 4.5476 5.1394 -5.0393 -6.5127 -0.7525 0.9687 -1.2667 -1.2533 -1.0456 -1.4329 -3.2631 0.9186 1.2231 1.2257 -1.9009 -0.3619 -1.8536 -3.7879 -4.9236 -3.6304 -3.7118 2.9631 4.5004 3.1513 3.2002 0.3877 -5.1374 4.9709 4.9362 -4.4724 -4.6775 -5.6574 -7.1016 -6.9256 -6.6322 -1.1167 0.6597 -0.0921 -1.4886 2.4452 -0.1042 -2.0927 0.5608 0.9615 1.1522 0.5502 -0.1883 2.1368 -0.7906 1.6882 -0.7656 -0.0754 1.6189 1.6045 -0.7577 0.3737 2.8665 1.5781 0.9609 -1.4107 -1.1313 -0.2554 -2.0659 -1.5158 -2.4589 -2.8473 0.1654 1.9386 3.0581 2.3285 -1.6201 -1.0776 1.2659 -1.8084 2.6514 0.9991 2.5371 1.8845 1.2149 3.619 2.5583 3.3526 0.0315 1.9454 1.1067 0.6443 -1.8506 -0.5556 -1.2428 0.1002 -3.0055 -3.2604 -2.3993 0.5973 -2.1132 -2.9242 -3.8182 -0.5259 1.3832 2.9063 -0.7494 -1.7585 -0.9363 -1.3131 0.9463 -0.3126 -0.0536 0.3815 0.4877 -0.8645 1.4398 -0.6909 1.6853 0.7061 -1.343 2.0957 -0.2686 -0.6061 -0.4075 -1.2546 1.773 1.1398 -0.2937 -1.2726 0.4975 -0.7397 -1.0037 -1.048 -1.067 0.694 -0.3106 -1.9189 0.7521 2.3622 -1.6567 1.8369 -1.5634 -2.199 1.8508 2.3532 3.0068 -1.1986 -0.3638 0.5413 2.0947 1.6077 1.7711 2.7878 2.0616 3.6112 0.7343 -2.2191 0.8731 -0.5148 -2.0382 -0.2806 -1.6065 -0.0372 -1.5391 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043573BE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.4786 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.15 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16805325474536837612 10498660 4 14707213223012933390 10622 236 18263625308578264299 11578080 2 18269536317628229400 117089 54 18194969771553572183 11796584 16 18058733477315634078 12166972 35 18411983571985626340 12236239 1 18412267250391128293 13224815 77 18410853274169468104 13583140 156 17631712920852623424 13782708 43 17632292389292606671 13911987 19 15574717984475398607 14251751 18 17988642978288952006 14347332 77 18410570678501705495 15183329 4 18187072963325291615 15788980 27 18340208488164306808 16945 1 17894636963402330968 17349148 13 18409737235528421818 17492 54 17970069057141093325 1813 80 15482676787919210240 18186145 218 16370731413409857512 18222031 100 18334573512910768594 18681886 176 18411979174635181054 20028762 73 18412823581990818766 20691752 17 16877941612097729412 20775438 99 17903623421738350975 21857420 4 16904642405511452414 221357 26 17894915100709495612 22393880 68 17894903014798105973 23522609 53 18055104135867915801 23557571 272 18341882013586826232 23559900 14 18131058308260557056 23569914 152 17320947908103926623 23569914 2 13264645343035268726 2838139 119 12540692656280647135 3004659 81 18410570703860247415 3286 77 18060701672033407232 392239 28 12391221661651546110 44062 13 18340202995069960005 463206 1 18130219488432239975 5104073 3 16845294946920642019 57527293 21 15697708315649326774 633830 44 17458632181090105664 70251023 43 18187076256789734091 7495541 125 17847061107773420560 7970288 3 18197772405222763583 9709674 26 18040729090401396488 9849439 229 7924540443913981431 9981440 41 17540262368626924056 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.48 12.52 2.78 1.89 4.44 0.08 0.92 8.89 -5.63 1.92 -1.11 -0.95 -0.25 -1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1292.558 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 3 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.34 11 0.34 12 0.34 16 0.28 17 0.28 18 0.06 2 -0.68 20 0.45 21 -0.12 23 0.49 25 -0.29 26 0.34 27 -0.14 28 -0.14 29 0.54 3 -0.68 4 -0.57 48 0.4 5 -0.57 52 0.15 53 0.4 55 0.15 56 0.15 59 0.4 6 -0.68 7 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 5 8 9 11 13 15 rings 6 10 12 17 18 21 23 rings 6 17 21 25 27 28 29 rings 6 8 9 10 12 14 16 rings 31 9 8 1 0 0 0 0 1 72