197771 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 17 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 24 25 16 24 16 6 9 13 11 19 39 6 8 11 16 10 26 8 9 12 27 28 29 30 31 12 17 14 32 15 33 34 15 18 35 36 20 37 38 19 21 22 40 41 42 23 43 25 44 25 45 46 47 48 49 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 5 6 11 8 16 2 1 6 3 5 10 26 1 1 7 8 12 9 27 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 -0.2515 1.9497 2.2182 -1.4668 0.9125 1.434 3.5004 2.1368 3.5749 1.9749 -0.4934 3.1654 1.3059 -1.0266 -0.2805 0.9605 1.273 -2.4136 -2.6544 1.6548 -3.4884 -3.9186 -4.7552 -0.3471 -4.9651 0.6478 4.4394 1.9275 2.4284 3.7029 4.4033 3.7473 1.5625 1.4659 -0.4563 -0.821 1.5415 0.1861 -1.3492 1.1579 2.7351 1.3526 -3.3418 -4.0844 -5.5836 -0.1692 0.3648 -1.3599 -5.957 2.6849 2.5798 -0.4634 0.1605 0.6706 -0.4436 0.02 0.7073 0.1393 -1.6537 0.2887 -1.4246 0.3296 0.0428 0.0057 2.0841 -2.9756 -0.2452 -0.1635 -3.8746 -0.5783 -0.3923 -0.809 4.0265 -0.7161 -1.1164 0.3282 0.16 1.7241 1.1819 -0.4769 -2.1245 0.0776 1.4044 -0.9986 0.7081 -3.4833 -2.8413 0.292 -4.8454 -4.0527 -3.4394 -0.6555 -0.3234 -1.0639 4.0485 4.6718 4.388 -0.8994 0.3603 -0.3331 -1.4308 1.5047 0.7548 -0.2047 0.922 1.7292 -0.8268 0.5654 0.5678 1.1348 -2.3213 -0.7197 -2.1241 0.1893 0.6336 -0.4958 0.8834 -0.5266 -1.3471 1.4403 -0.8001 -0.1287 0.5731 -0.5471 1.387 2.6581 2.0214 -1.1224 -1.1906 1.7141 -3.357 -2.2347 -2.5359 -2.7726 1.569 0.6744 2.5001 -0.4301 -0.5583 -1.485 -2.4208 2.5105 -1.4558 -1.2081 0.3946 0.0676 0.9781 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003048B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 224.6821 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.892 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18339359789563016931 10863032 1 17979908312015293360 1100329 8 18194114355726971064 11578080 2 18195245516526042452 12236239 1 17775002435577369121 12553582 1 18410860940749362595 12930653 34 18124577705654595778 13134695 92 18260256469253104293 13140716 1 18268142252504720514 13149001 5 17835553743868714548 13544653 18 18188203200221006170 13583140 156 18129362857399243709 13911987 19 18117016548731744180 13965767 371 17559410054175059785 14223421 5 18125713496528411258 14863182 85 18410300194172783910 15422964 175 18266171742952620219 15664445 248 18341631303503119636 16945 1 18408887330214751858 1813 80 18272657843680794108 19078846 21 18340497672913600297 20691752 17 18201453466455293358 20775530 9 17755298968260269771 21421861 104 18193567670192318139 21731516 1 18341897333571295835 2255824 54 18340207513233058865 23419403 2 17606366983278113332 23559900 14 18261667078178251715 3060560 45 18336548329977612262 4340502 62 18196930200135653755 463206 1 18335133202947953179 474 4 18125996311334679217 495365 180 18189323736077530381 5262128 65 16950859011153577719 5845 1 16735809814222735430 6443956 14 18262796242661477763 81228 2 18046060458712027345 8272917 22 18411699898402242115 9981440 41 13121141414893992990 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.79 6.9 3.2 1.75 7.91 0.81 0.57 -2.89 -0.88 -2.04 -0.01 -0.1 -0.06 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1093.7 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.43 10 -0.28 11 -0.33 12 -0.29 13 0.27 14 -0.18 15 0.18 16 0.66 17 0.14 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 -0.15 3 -0.81 32 0.15 39 0.27 4 0.03 43 0.15 44 0.15 45 0.15 49 0.15 5 0.24 6 0.41 7 0.14 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 20 hydrophobe 1 3 cation 1 4 cation 1 4 donor 5 4 11 14 18 19 rings 6 18 19 21 22 23 25 rings 7 3 5 6 11 13 14 15 rings 8 3 5 6 7 8 9 10 12 rings 25 3 3 0 0 0 0 0 1 1