70832 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 8 8 8 8 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 13 13 14 14 15 15 16 8 10 11 29 10 11 6 10 20 9 11 17 8 12 13 18 19 21 22 23 14 24 15 25 16 26 16 27 28 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 6 5 11 9 17 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 0.2476 -3.4842 -1.1753 -5.4158 -1.9629 -3.3772 2.6325 1.3665 -3.8352 -0.9839 -4.1993 3.2622 3.1649 4.4392 4.3419 4.9791 -3.5432 1.3618 1.2907 -1.6674 -3.6862 -3.2754 -4.9002 2.8492 2.6759 4.9351 4.7619 5.8953 -4.0542 -0.3324 2.081 -1.8754 0.9471 -0.062 -0.3359 -0.3546 -1.0567 -1.2186 -0.8547 0.9412 -0.6894 0.6243 -0.037 1.2769 0.9462 -0.8549 -2.0806 -1.1158 0.7524 -0.7189 -2.1598 -1.4595 -1.4522 0.8913 -0.294 2.0429 1.4544 2.8788 0.1145 -0.1668 1.0471 0.1456 -0.1667 -0.0568 0.2431 0.6379 -1.2079 0.3943 -0.0102 -0.9506 1.0745 -1.3175 0.7077 -0.4884 0.8947 0.2433 1.7309 -0.697 -2.172 -1.2308 -1.1215 -1.605 2.0073 -2.249 1.3529 -0.7741 -0.1359 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000114B000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.1614 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.507 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 15430039868426996484 10498660 4 18410569552751061128 10670039 82 17968948474546441844 10680689 15 18272092729480619347 11046707 91 10879992462883085643 11543360 7 17703503384751123007 12596602 18 16225771826047430265 12730499 353 18342468031635780354 12892183 10 13262390064260311110 12916748 109 18335424556200920009 14123260 362 18259994764095123217 1420 369 10231751197603539701 14252887 29 13045935786122118336 15188451 53 7853567977193546241 15239154 128 18409446960111155853 1813 80 12319456618804453723 18186145 218 17918273147204759987 18222031 100 10735871777069788603 193927 3 10375580555822111749 200 152 14764351526467196354 20432913 95 7997973487546251332 204376 136 17022902350274229979 20645477 56 18411983568107253931 20645477 70 17203338797241303894 20871999 31 17703498991558807231 21065199 12 12540686029351337494 212847 35 18333730191766100432 21652331 79 18335699408407015073 221357 26 17775283833350741873 22289505 5 17989205937069723672 22646028 1 12103848955655134162 23402539 116 18412257350444038350 23402655 69 17918277549809767800 23557571 272 18271251628533343247 23559900 14 18409733954780309374 23596394 208 17489317347603570982 29717793 49 14907912561204963916 3060560 45 17346884459968904484 314173 85 10879994670306651091 316301 35 9367083142377973916 3268164 11 18338786892860236797 32948 21 18272375235286086158 4028521 119 18342740697613123737 42 15 11314303940868495814 4990 188 17989208153077351230 5281201 14 17988928894224669932 5924683 9 13407088032654890745 59682541 52 16916499230168383133 602551 16 9799692597611011524 633830 44 18261107414139121079 960060 61 15195563502843960336 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 300.81 12.25 1.56 1.09 3.3 0.28 0.09 4.74 2.77 1.07 -0.09 -0.72 -0.24 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 614.018 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 173.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 31 4 22 47 27 21 15 35 49 3 34 26 37 2 39 25 17 10 13 48 46 9 24 7 6 44 43 12 18 42 8 50 38 40 51 11 36 20 29 45 19 14 28 32 41 16 33 30 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 22 1 -0.43 10 0.78 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.65 20 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.5 3 -0.57 4 -0.57 5 -0.73 6 0.36 7 -0.14 8 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 2 4 11 anion 6 7 12 13 14 15 16 rings 16 1 1 0 0 0 0 0 1 2