23271677 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 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 12 16 12 4 6 8 17 5 12 18 9 10 11 7 19 20 13 14 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 1 1 1 1 1 1 3 4 6 8 17 3 1 4 3 5 12 18 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 1.0387 2.1223 -0.4058 1.1347 1.8143 -1.3091 -2.776 -0.6563 1.208 1.5102 3.3376 1.5053 -2.8212 -3.266 -3.7507 1.3139 -0.6304 1.6569 -1.329 -0.8291 0.0708 -1.6392 -0.6434 0.1354 1.3548 1.672 0.4583 2.0818 1.7859 3.643 3.8118 3.7665 -2.0992 -2.6804 -3.8102 -2.6361 -4.296 -3.2357 -3.4857 -3.7564 -4.7756 0.8916 2.394 0.8412 -2.227 -1.1063 0.1728 0.1359 1.4424 -0.3409 0.1885 -0.6564 1.8033 2.6254 1.3549 -1.1113 1.5538 0.3952 -0.7594 -3.4709 1.2001 -0.0205 -1.4378 -0.0564 -0.4208 -0.4151 -1.7351 2.0083 1.0234 2.7151 2.9247 3.5164 2.379 0.6659 1.0267 2.3305 2.2629 1.4727 2.0127 1.1173 0.7679 -0.5468 -0.8996 -1.7467 -0.3719 -4.2741 -3.624 -3.4934 0.4007 -1.2934 0.8763 0.5733 0.0159 -0.278 -0.3547 2.1558 -1.3599 0.968 -0.154 -0.2369 0.3656 -1.7937 0.3663 -0.2511 1.143 1.5307 -0.2964 -1.2219 2.9402 2.5719 1.9837 -1.2885 -2.1111 -1.7563 0.9546 0.6812 1.9993 -0.9452 0.7777 -0.4127 -0.0545 1.4481 0.2357 -2.3255 -1.8214 -2.3525 1.4177 -0.109 0.3367 0.3584 -0.3351 -1.2377 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016318FD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.3544 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18339077193799632846 121448 382 17625230367577304823 12326174 3 18115010923094170906 12423570 1 13447994005292470808 12553582 1 17762621689894244551 12932764 1 17386003906679583681 13464514 151 18261959531334340872 14614273 12 17405722848580384266 14648413 74 18337104549954592561 14817 1 16255257648317496274 15775835 57 18129668628579004869 15852999 172 18041275568759300259 16945 1 18342164570810593617 18186145 218 18114183012629887289 20511035 2 17824542113389116016 20645477 70 18273210872866313119 20711985 344 17114368252866753379 21028194 46 18042681878654883977 21524375 3 18042964474517708736 21947302 44 18113621191925700393 22112679 90 17273435884315229738 22802520 49 18116151069676669901 230 275 17968370234198177109 23419403 2 17464583811893355130 23526113 38 17605013419575750490 23552423 10 18343298133260891051 23557571 272 17606413287399809163 23598291 2 17845108272228054153 25 1 18335988605418055632 257057 1 17760927346881267042 2748010 2 18191038986901094954 305870 269 18409721889547054016 3060560 45 18338507633859829940 58051976 378 18269833275913763495 6049 1 18041001692228602021 6338986 31 17836645227902186866 6992083 37 17481150003381069785 7364860 26 18411979126747131483 74978 22 18266454309451936487 7832392 63 18197782089972712273 81228 2 17258490046528327690 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 317.53 5.15 2.9 1.49 3.74 1.92 0.12 -1.5 -1.2 -2.35 -0.07 0.46 -0.13 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 603.499 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 11 13 21 26 20 5 3 17 16 25 19 18 28 6 27 7 24 15 2 8 10 14 12 22 4 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.43 12 0.66 16 0.28 2 -0.57 4 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 8 hydrophobe 4 5 9 10 11 hydrophobe 4 7 13 14 15 hydrophobe 5 3 4 5 6 7 hydrophobe 16 2 0 2 0 0 0 0 1 1