1472225 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 17 17 16 8 8 8 7 7 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 2 3 3 3 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 18 18 19 21 21 22 23 23 25 25 25 17 19 4 10 17 24 25 20 18 20 35 22 24 10 11 12 26 27 14 28 15 29 14 15 16 30 31 32 33 34 19 21 22 20 23 36 37 24 38 39 40 41 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 3 4 10 17 -1 3 1 17 1 3 19 2 20 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 2.598 -0.5839 2.0242 3.4372 -5.0382 -1.4134 -1.326 -3.8843 2.6128 2.0987 3.9778 1.7189 3.5651 4.4557 2.1967 4.0759 1.3912 -2.2782 0.0739 -0.9677 -2.5233 -2.9641 -3.463 -4.1104 -5.6736 1.1068 2.7463 4.6807 0.6511 5.5239 1.4926 5.0818 4.1108 3.4354 -0.8699 -1.9981 -2.8421 -3.6765 -6.2395 -6.3797 -4.9445 -4.2004 -4.7809 -1.6032 -1.8776 2.5518 -2.4636 -1.4664 0.769 0.7827 -0.5997 1.0354 1.7959 3.3424 2.32 3.0805 4.7155 -3.0907 -0.4233 -3.3218 -2.3629 0.3879 -0.2099 1.406 1.5534 2.6597 -0.5365 -1.1015 0.2467 1.6028 2.5119 3.869 4.6829 5.298 5.2374 -1.5569 0.248 -0.7859 2.0608 1.7519 3.4941 2.8794 -0.4778 -0.7062 0.8237 1.2458 -0.0975 1.5585 -0.574 0.8383 -0.4022 -0.6819 -0.4717 -0.077 0.115 -0.212 0.1825 0.3932 0.0666 -0.4857 -0.0472 0.4213 -1.5735 0.6859 -1.4556 -0.2394 1.1708 -1.1354 -1.4106 -0.7251 -0.0205 -0.2693 0.4348 0.8256 -0.5328 1.1122 -1.4796 -2.5138 1.5907 -2.2933 1.4052 1.1235 1.958 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001676E100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.2687 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18196107551634432670 10615611 76 17485946146580564601 10937287 8 18339642346855148589 1100329 8 18409157819366908298 11059845 2 18052509327250025360 11135609 187 18264751329445408965 12107183 9 18263907982688893664 12633257 1 18188191135905414720 12788726 201 17689698080014454154 13140716 1 18333730191455240667 13590594 115 17547297700559892570 138480 1 17978509737139908606 13944108 23 18047482123110335588 13965767 371 18113611296600826836 14251764 75 18340777008944337313 14363568 33 18193282901138994204 15081414 286 18123745353524357886 151778 21 18408324367329313049 1768 85 18337684014358408865 18785283 64 18262524680527172121 19930381 70 18409446956248757205 20621476 13 18191859024875402405 21591340 35 18201717336356537072 21860390 5 18198337351786831806 22122407 14 17909003015223579017 22182937 141 18194687187740737724 238 59 17684040847828854550 23845131 108 18333734620136241787 25019877 29 16477726234308247382 283562 15 17687455080884228970 469060 322 17393897579206186147 474 4 18268143167786460763 5048184 11 18337668732094538676 5252454 2 18187932806481322788 550186 7 17548713223735067188 5939293 188 18192423083152165794 653340 110 17979352293975772008 9981440 41 18266730466700121978 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 494.51 9.83 6.94 1.16 5.89 3.5 -0.01 -14.24 1 -4.24 0.3 0.84 0.09 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1008.125 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 103 63 93 53 56 121 31 119 66 27 95 114 64 26 51 39 89 94 24 70 75 58 109 60 19 110 71 15 116 48 41 115 40 37 20 68 112 69 113 11 102 52 32 108 44 98 61 99 55 92 117 120 17 62 14 111 18 36 59 81 104 8 100 12 30 2 47 21 107 49 118 22 13 33 50 54 38 82 16 35 86 7 106 77 67 28 3 23 72 90 83 46 87 85 65 4 96 34 73 43 97 122 91 74 25 84 79 105 57 5 101 42 45 76 9 80 78 6 88 10 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.14 10 0.34 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.14 17 0.2 18 0.12 19 0.15 2 -0.14 20 0.62 21 -0.15 22 0.16 23 -0.15 24 0.39 25 0.28 28 0.15 29 0.15 3 0.25 30 0.15 31 0.15 35 0.37 36 0.15 37 0.15 38 0.15 4 -0.5 5 -0.36 6 -0.57 7 -0.55 8 -0.62 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 4 acceptor 1 6 acceptor 1 7 donor 6 8 18 21 22 23 24 rings 6 9 11 12 13 14 15 rings 25 1 0 1 1 1 0 0 1 2