70173003 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 8 8 8 8 8 8 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 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 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 12 12 14 9 38 10 41 13 56 20 8 20 35 9 12 28 10 29 11 30 13 31 32 33 34 15 36 37 16 39 40 17 42 43 18 44 45 19 46 47 21 48 49 25 22 50 51 23 52 53 24 54 55 26 57 58 59 60 61 27 62 63 64 65 66 1 1 1 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 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 8 7 9 12 28 1 1 9 3 10 8 29 2 1 10 4 9 11 30 1 1 11 1 10 13 31 1 1 12 1 8 2 32 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -3.5439 -2.1619 -4.0647 -2.6145 -2.4364 -6.124 -5.5134 -4.0793 -3.4074 -3.4131 -2.846 -3.4884 -2.969 -1.738 -0.3201 0.6798 2.0898 3.1369 4.5504 -6.4102 5.6008 7.0229 8.0363 9.472 -7.8353 10.4914 11.8852 -3.9039 -2.3702 -4.4294 -1.7821 -4.105 -4.0194 -2.42 -5.8697 -1.7704 -2.4067 -4.0423 -0.3118 -0.0134 -1.7003 0.3752 0.6865 2.0788 2.3895 2.8479 3.1393 4.8391 4.5502 5.2727 5.6278 7.0118 7.3467 7.7412 8.0066 -2.5275 9.5027 9.7582 -8.0286 -8.5151 -8.0189 10.5098 10.1952 11.904 12.5998 12.2225 0.3962 -1.1643 1.4723 3.1993 2.0102 -2.2845 -0.0931 -0.2578 1.0214 2.1173 1.5747 -0.6798 2.5873 -1.9728 -2.4745 -1.3258 -1.856 -0.7478 -1.2802 -1.1266 -0.1728 -0.6353 0.5101 0.0363 -0.689 1.1754 0.6599 -1.0519 0.8041 2.5031 1.325 -1.49 2.8303 3.507 0.8078 -1.3929 -2.8354 0.744 -3.0836 -3.1192 2.881 -0.677 -0.7093 -2.4647 -2.5202 -0.0907 -0.1306 -1.9455 -1.8876 0.5282 0.398 -1.1664 -1.3588 1.2079 1.0708 2.6692 -0.5122 -0.6751 0.2451 -1.4565 -0.5421 1.6913 1.9116 0.1694 1.4886 -0.0601 1.3522 0.2182 -2.6284 -0.8524 3.2519 -1.3136 -0.8209 -0.9375 -1.4467 -0.3794 0.9388 0.4109 2.074 1.3062 1.0604 0.891 0.6191 0.4684 0.2215 -1.0204 0.0834 -0.2533 -0.3188 -0.5686 -0.8125 -0.6091 -0.9345 -1.675 -1.7329 -0.2418 0.8298 0.8209 2.2666 1.8503 -0.516 2.236 1.4086 -3.2723 0.1481 1.892 -0.9454 0.0613 1.7979 -0.2936 1.4392 -0.3611 1.3753 1.0442 -0.6918 -0.6948 1.0204 -1.2128 0.5051 -1.1119 0.6236 3.961 -1.5184 0.2161 -1.3478 -1.1929 0.2553 0.3577 -1.3652 -1.9129 -0.9563 -0.182 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042EC14B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.0483 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.95 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10429389 143 16153974778269917775 10670039 82 18341895178035900936 11607047 191 11599466714909720351 12082328 90 17346602946184695366 13941219 33 10519987071271042995 14118638 360 18342739581512808242 15183329 4 18408885119119133922 15264996 163 18129667391835010417 15461852 350 18341330080725945142 16994733 274 16371838545227424173 1754908 1 11891335405460690556 21057603 95 18334023779016030973 21150785 3 18202562891437657830 21403212 168 10015589428761855383 3711267 37 17095819802262357132 4169191 19 18409170979399982402 437795 83 18273219677892297408 54039377 194 14261350288524443030 57676310 167 11095624273183094523 9953998 17 11169911702191562754 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.45 31.63 2.73 1.88 111.88 0.91 0.82 6.59 -16.31 -3.72 0.73 -3.64 1.17 -1.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 988.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 62 55 54 13 108 40 29 80 25 2 57 102 36 104 103 60 50 77 5 72 63 38 86 3 89 58 71 85 44 101 20 93 19 69 91 76 74 45 68 42 9 12 107 98 95 41 96 35 70 56 47 39 67 82 110 32 46 6 100 26 52 65 79 34 111 105 27 78 15 87 64 8 11 30 81 90 99 33 73 43 97 51 75 7 31 109 59 49 66 23 83 28 61 94 106 48 84 92 22 21 14 24 10 16 88 37 53 4 17 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.28 2 -0.56 20 0.57 25 0.06 3 -0.68 35 0.37 38 0.4 4 -0.68 41 0.4 5 -0.68 56 0.4 6 -0.57 7 -0.73 8 0.3 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 16.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings 27 5 5 0 0 0 0 0 1 2