13878420 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 12 18 40 18 5 6 19 20 7 21 22 8 23 24 10 25 9 26 27 11 28 29 30 31 32 33 34 35 13 14 15 36 16 37 17 38 17 39 18 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 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 1 5 10 25 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 -0.1927 4.7411 5.8332 -2.8104 -2.3086 -4.333 -0.7837 -4.8875 -6.3994 -0.3071 -6.8887 1.0242 2.1266 1.1473 3.3662 2.387 3.4965 4.7889 -2.5123 -2.3511 -2.6262 -2.7753 -4.8 -4.624 -0.4988 -4.636 -4.3856 -6.6616 -6.9146 -0.772 -0.5394 0.7797 -6.4156 -7.972 -6.6656 2.0293 0.2891 4.2183 2.4428 5.6172 1.2653 -2.2193 -0.8889 0.3443 1.7881 0.2996 1.8603 -1.1189 -1.1591 3.3025 -2.5818 0.6632 1.1148 -0.3959 0.5005 -1.0101 -0.5619 -1.2028 -0.2275 -0.1416 2.3432 2.2684 0.7708 0.8954 1.3371 -1.706 -1.6022 -0.5481 -0.7283 3.812 3.8612 3.3459 -3.0257 -2.5894 -3.214 1.9423 -0.77 0.8648 -1.8367 -2.6451 0.5986 -1.019 0.4654 -0.3052 -0.4297 -0.1538 -0.5533 0.0055 0.2308 -0.6611 0.4548 0.4235 1.1415 -0.4698 0.964 -0.6471 0.0699 -0.115 -1.1921 0.5635 0.4624 -1.2981 -1.0275 0.7204 -1.4748 -0.8865 0.8533 1.1022 -0.6353 -1.5108 0.2523 -0.789 1.3365 0.6109 -0.4106 1.8387 -1.021 1.532 -1.3499 -1.1361 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D3C49400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.1882 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12403259 118 12895063072775742977 12623949 98 17988655072721627398 12633257 1 15913042153728290773 13103583 49 15985098639590693037 13402501 40 18412265034510477959 13464513 79 18409728495391228803 13533116 47 18198625626429728449 13740256 8 18407760348345467661 13955234 65 18058160803435312616 14123256 34 18187089490275407507 14178000 29 18407761451988870357 14216079 64 18411417320146892215 14251732 14 18334869302839358574 14251764 30 18334011705424273583 14350574 20 18343582924031475496 15238133 3 12823292433433523210 18222031 100 18261109694856127377 18335252 98 18272936008398385998 193927 3 18187088403679933817 19784866 240 18409172138835131457 20374829 77 18335417937767112481 20388580 30 18113903801154098845 20621476 21 18201166442507885270 20645477 70 18043526325819247733 20871999 31 17895187749955908333 21054139 6 17749388131535777002 21267235 1 18413393133054967038 21344244 246 17896612858822990724 221490 88 18272083843314596712 23402539 116 17968657099506531028 23557571 272 18267017245983198172 270888 7 9727640492778768467 2838139 119 7997969046882519603 3004659 81 17749105621524259927 3014063 24 18129654322971597487 3421961 26 18338797944091157441 351380 3 18335417989491628755 465052 167 18272936028875982542 5104073 3 18059003982835010672 59682541 35 18272358803189754578 59682541 52 13479395151017190659 636775 8 17986403192343397854 7495541 125 18413385419831825624 77188 2 18410293653338726685 7970288 3 18408040728169419019 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 352.82 14.84 2.76 0.92 16.43 1.15 -0.06 -15.48 -1.43 1.41 0.55 -0.58 0.06 1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 704.408 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 130 118 117 108 52 40 13 58 96 105 24 127 65 54 134 107 132 8 104 77 125 73 38 126 26 64 15 74 98 75 115 56 69 70 84 29 103 79 97 5 99 19 21 27 95 141 63 113 128 123 80 116 93 61 57 36 140 106 88 47 45 90 68 50 121 43 59 31 53 133 86 30 143 41 46 81 87 16 44 114 112 66 71 139 62 89 33 3 55 101 9 39 72 51 35 135 110 120 122 76 11 111 91 17 37 4 137 100 119 48 138 2 109 20 142 78 34 67 23 42 49 124 22 92 28 85 102 32 18 129 12 136 14 10 7 131 94 6 82 83 60 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.36 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 0.63 2 -0.65 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 40 0.5 7 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 18 anion 5 4 5 6 8 9 hydrophobe 6 12 13 14 15 16 17 rings 18 1 1 0 0 0 0 0 1 1