11427553 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 8 7 7 7 7 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 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 19 20 20 21 22 22 23 23 24 24 25 10 6 7 10 8 9 34 5 19 42 18 8 26 27 9 28 29 30 31 32 33 11 12 13 15 35 16 36 15 16 20 37 38 18 19 22 21 23 21 39 40 24 41 25 43 25 44 45 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 20 14 39 21 40 18 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 -4.733 -4.9755 -6.377 5.5578 4.2595 -4.4107 -6.4261 -4.9151 -6.8738 -4.2604 -2.8211 -1.9098 -2.3753 -0.0928 -0.5434 -1.0088 4.5905 3.6979 5.8237 1.3323 2.2759 4.5229 7.0181 5.7093 6.9346 -4.7223 -3.3188 -6.7595 -6.8773 -4.49 -4.5726 -7.968 -6.5192 -6.6752 -2.2515 -3.0813 0.129 -0.6767 1.635 1.9516 3.58 6.2173 7.9687 5.6745 7.8408 -1.581 0.0672 2.4156 -1.2981 -1.6413 0.9285 0.1651 2.3644 1.6185 -0.859 -1.0048 -0.2182 -1.9289 -1.2813 -0.3567 -2.0673 0.4506 -0.5764 -0.0542 -1.4252 -0.499 1.7328 0.656 2.462 1.9307 0.5046 0.9243 -0.4006 -0.3042 2.8271 2.9518 1.6615 2.0472 3.3837 0.5014 -2.5452 0.2604 -2.7921 -2.3543 0.4371 2.1633 -1.9627 0.242 3.4556 2.5179 1.5726 -0.0675 -0.9136 -0.8184 -0.7823 -1.1138 0.0891 -0.9766 0.2096 0.6958 0.4402 1.14 -0.5012 -0.0455 0.8967 -0.7445 0.0848 -0.2364 -0.3123 -0.3 0.0007 0.6548 -0.1728 0.8038 0.3967 -2.0764 -1.0956 0.9651 -0.7938 -0.0771 -1.8351 0.2237 1.1551 -0.7975 1.8793 -1.0515 1.485 -1.484 -0.7782 0.4471 0.9779 -1.2034 -0.4898 1.2432 0.5239 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AE5EE100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.3973 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260831530945650778 10066227 112 18413669114705209113 10554248 39 17560807589320407382 10763959 59 18410013256313839564 10835480 77 18413389830172148058 11393246 34 9511452321950319481 11991303 11 17346589807563571383 125118 31 18333735736722302036 12633257 1 15430040980285761030 12778500 126 17967801727516820640 12838862 33 17703217508672754672 13257819 101 18339920425145757615 13402501 40 18410007728121399453 13668630 136 9799421018470825512 13690498 29 17273117219723788063 13878862 14 18058996342557974428 13911987 19 17775564222328025511 14028597 1 15647325312852780752 14251764 18 14345799369832660682 14251764 30 7925908175415091469 14556957 393 16773807990943873865 14598715 104 18339911697435030488 14739800 52 18041266665619318953 14767858 380 16702583818034366731 14931854 50 17704083914923734456 14933364 13 18409451388095623107 15183329 4 17989490718775230368 16079462 125 18410289220446063178 18222031 100 13398632762346163434 18643901 69 11815895661583209761 19377110 9 15285632188250591576 19427546 20 17987794262644618543 20157964 124 18202568363162481550 20281389 69 18334294249335787195 20511986 3 17917139607247371186 21033648 29 18337663213541423168 21150785 3 17704069625166477327 21307412 95 11311475980864019009 21424621 283 18113336397007926451 21859007 373 18334854966243922804 23559900 14 17417525925621623666 23569914 2 17761723603600999116 2838139 119 18337945693466498197 2916195 48 18408322211155412843 300161 21 18201719587525541010 328310 630 18059868263531067393 4073 2 18189057654691403122 44249763 50 18271229629763431692 465052 167 11314021375587238386 504579 68 16343988005014529164 504843 32 17703506692288093823 5104073 3 17676482817821379747 5385378 56 16950275175169874378 5718773 13 9150301239654949349 59682541 35 18113911434123198249 6898599 12 17845367932986896982 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.69 21.55 2.54 1.05 5.41 0.97 0.09 14.33 -0.88 -0.65 -0.35 -0.81 0.01 2.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1070.305 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 9 8 7 3 6 2 4 12 10 5 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 0.54 11 0.09 12 -0.15 13 -0.15 14 0.03 15 -0.15 16 -0.15 18 0.24 19 -0.15 2 -0.66 20 -0.18 21 -0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.9 34 0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.3 40 0.15 41 0.15 42 0.27 43 0.15 44 0.15 45 0.15 5 -0.71 6 0.3 7 0.3 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 acceptor 5 4 5 17 18 19 rings 6 11 12 13 14 15 16 rings 6 17 19 22 23 24 25 rings 6 2 3 6 7 8 9 rings 25 0 0 0 1 1 0 0 1 2