21700 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 63 64 65 66 67 68 69 70 71 72 73 17 8 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 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 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 32 32 32 33 33 33 34 35 35 35 36 36 36 12 13 30 17 59 23 28 34 30 31 34 10 13 15 20 11 14 37 12 19 38 17 18 16 23 16 39 40 17 41 42 24 43 44 22 25 26 21 45 46 47 48 49 22 50 51 27 28 52 53 54 55 56 57 29 58 31 60 61 62 31 63 32 33 64 65 66 67 68 35 36 69 70 71 72 73 1 1 1 1 1 2 1 1 2 2 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 13 15 20 1 1 10 9 14 11 37 2 1 11 10 12 19 38 1 1 12 1 11 17 18 1 1 13 2 9 16 23 1 1 16 13 24 14 43 2 1 17 3 15 12 44 2 1 18 12 22 25 26 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 2.4727 -1.9418 1.3884 -3.7782 -4.6756 -3.7867 7.3084 -4.3033 -0.43 0.6484 2.0731 2.4535 -1.712 0.09 -0.1094 -1.4177 1.3299 3.9302 3.1026 -0.5085 4.5254 4.8823 -3.0016 -2.2583 4.0921 4.3565 5.9615 -3.2858 5.432 -3.0217 6.3146 -3.1226 -4.3152 -5.0629 -6.5698 -7.0602 0.6304 2.094 0.5568 0.2544 -0.2385 -0.806 -1.5258 1.4997 2.8594 3.0578 -0.9181 -1.1461 0.4628 5.2176 4.6292 -3.2799 -2.2652 -1.8294 5.153 3.6737 3.6255 3.7487 0.7242 6.6111 -2.8333 -2.8835 5.6841 -3.2168 -2.202 -5.2523 -4.3625 -4.2473 -6.9066 -6.9829 -8.1531 -6.6643 -6.7427 -0.0273 1.0034 -2.0654 1.2519 -1.1066 2.377 -1.026 -3.3324 0.3474 1.4 0.9508 -0.3841 1.1246 2.6768 -0.9377 2.62 -1.4661 -0.846 2.073 0.0262 1.6292 0.337 0.5639 3.2499 -1.2582 -2.0738 0.2702 -0.8844 -2.1415 1.688 -0.9714 1.458 2.1739 -2.3899 -2.4585 -3.8518 1.5772 0.7542 3.574 2.6973 -0.7603 -1.7363 3.2522 -2.2833 2.9384 2.4275 0.8538 -0.8416 -0.2009 2.4341 1.5008 3.4687 2.6632 4.2248 -1.3194 -2.2485 -0.5523 -2.9708 -2.7748 1.1254 -1.1502 -1.5148 -3.0515 0.3816 1.8206 1.8283 1.9872 3.2554 -1.7508 -2.1625 -3.869 -4.174 -4.5826 -1.7756 -1.0542 1.518 1.5331 0.423 -0.8722 -2.021 -0.0581 0.7893 0.4413 0.8084 0.0511 0.3553 1.063 -0.0077 0.7028 0.229 0.4491 0.5723 2.309 0.9041 0.2112 0.8723 1.8097 1.935 -0.3468 -0.5844 0.5354 -1.1378 -1.533 -1.3042 -3.0227 -3.6321 0.1186 0.036 -0.3173 -0.6441 1.8847 0.6425 2.1463 -1.0813 0.2639 -0.1883 -0.4831 1.2006 -0.4646 2.8939 2.5018 2.7517 0.6278 1.9881 1.4862 2.7326 2.0753 2.2138 2.1447 2.6275 -0.2497 1.5477 -0.7383 -0.4229 1.3326 -1.6698 -3.2007 -3.4921 -3.1829 -4.7093 -3.4743 -0.7287 1.006 -0.3711 -1.2861 0.4338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000054C400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.8569 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.999 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18113887287041580707 11227688 84 18201993292458131455 11497681 19 18269840985127047375 11578080 2 17242736372774604485 117089 54 17986969453147054470 12403259 415 18186805751476489120 12422481 6 16486982794867623335 13224815 77 18263086535322065992 13690498 29 18334013895746792615 13782708 43 18409728482380148595 14040221 97 17975966884773799068 14294032 229 17531800239798543805 14856354 85 18058747835464897731 14955137 171 17489593380408565064 15001296 14 18190172580223523018 15082195 135 16877936144472142646 15198563 99 17749657568267296839 15361156 5 18188789300369867425 15448158 6 18128531768654620831 17349148 13 17203327776397270436 17492 89 18342740676618640442 17980427 23 15430330087345523966 17980427 26 14348304981493324025 18608769 82 18272089448431339738 20028762 73 18201723980744900134 21033648 29 17167864119749796372 21033650 10 17530961350553422909 21267235 1 18272661176580781538 22182313 1 18196627770245984889 22393880 68 18261669290413547770 23559900 14 18342458106762632744 2838139 119 16153718592023280828 437815 12 18341890853420772631 46194498 28 18189048862365619548 497634 4 18341619200490676257 508706 21 17458351831283777464 5104073 3 17917712370916111330 563151 248 14979678831837756607 57527295 17 18041277673615035690 6086070 43 17895464844387593780 7237137 82 18187083936101653639 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 701.65 15.47 3.74 2.28 1.67 0.91 1.83 13.3 6.11 -6.1 -0.2 -1.35 -1.44 2.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1487.743 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 388.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 6 3 10 2 5 9 11 4 8 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 28 1 -0.29 12 0.29 13 0.34 17 0.28 18 0.28 2 -0.43 21 0.14 22 -0.28 23 0.45 26 -0.29 27 -0.14 28 0.34 29 -0.14 3 -0.68 30 0.66 31 0.54 32 0.06 34 0.66 35 0.06 4 -0.57 5 -0.43 58 0.15 59 0.4 6 -0.57 60 0.15 63 0.15 7 -0.57 8 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 3 acceptor 1 3 donor 1 33 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 9 10 13 14 16 rings 6 11 12 18 19 21 22 rings 6 18 22 26 27 29 31 rings 6 9 10 11 12 15 17 rings 36 8 8 0 0 0 0 0 1 6