9117850 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 13 15 15 16 17 18 18 19 19 20 20 21 10 14 8 14 24 10 13 28 17 20 7 8 11 9 10 12 14 22 15 23 16 25 17 26 27 16 29 30 18 19 31 21 32 21 33 34 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 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 0.403 -4.3591 -3.8887 0.8977 3.4661 -1.6444 -1.2566 -2.9721 -2.1534 0.089 -0.7598 -3.4075 2.2635 -3.5614 -1.1927 -2.5136 3.187 3.6928 4.5476 4.3004 4.8622 -1.8966 0.2781 -4.8421 -4.4366 2.3747 2.478 0.5333 -0.4942 -2.8452 3.4397 4.9673 4.5137 5.526 1.5319 2.4111 0.164 1.4946 0.3569 -0.5711 0.8447 -0.8749 1.8143 1.3227 -1.6331 -2.1994 1.9595 1.4999 -2.9584 -3.2411 0.7848 0.2156 -0.8725 -0.7028 -1.3466 2.8676 -1.4468 -0.0881 -2.4279 2.6115 2.5561 1.2756 -3.7707 -4.2718 0.5921 -1.3505 -1.034 -2.1936 1.7934 -0.5275 -0.3971 -0.4844 0.9615 0.1826 0.2791 -0.1582 0.0449 0.6238 0.4113 -0.2677 -0.3974 -0.3173 0.3023 -0.0364 -0.2873 -1.4414 -1.3041 1.0552 -0.0354 0.1087 0.6772 -0.6424 -0.532 0.4763 -1.2902 -1.4076 0.4828 -0.12 -2.4265 -2.1842 2.0662 0.0955 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 008B209A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.7414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18333725814777934763 10616163 171 18266465488998905902 10693767 8 17769635823151620431 10764073 3 17683853935721996187 12346177 29 18342454850359426437 12363563 72 17275393092543965864 12422481 6 18126033600821265003 12555020 224 18338511946075566927 12592029 89 18115595833452883585 13631057 29 17980773945536267724 14115302 16 18411139117302147976 14251751 93 18260545619700090529 14790565 3 18052823542308648009 15042514 8 18336270158511448691 15196674 1 18410011052863319142 15880784 105 15625934322934589820 16752209 62 18408878559817940371 17492 89 18264772236829253558 17859628 97 18261955128908518667 21478907 32 18194118753831991335 21781051 124 18187652431765403883 22393880 68 18265629830529756596 23557571 272 18271800281004671994 23559900 14 18272650147785344824 3004659 81 18261114037537276286 340366 18 18186806867645818781 350125 39 18409168797339921747 44062 13 18410858763011201951 463206 1 18114176377153731810 5309563 4 17040080307971618114 532947 4 18051976913933341863 5385378 56 17906740202897124113 559249 180 18261387793935789418 58051976 100 18186802478399887397 59755656 215 18411130313172819591 633830 44 16587745339014642324 7226269 152 17988081075933193257 9709674 26 18268711778263840796 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 9.58 3.18 1.08 7.08 1.48 -0.09 1.32 1.94 -3.35 -0.01 1.06 -0.15 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 887.645 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 51 80 82 48 32 19 65 95 90 53 34 54 71 42 60 86 33 26 50 88 89 12 52 61 87 63 46 28 10 55 79 85 83 45 36 97 20 47 92 75 64 22 23 13 76 59 84 49 70 18 58 56 35 41 21 81 11 25 29 17 69 15 62 14 57 16 72 5 78 7 93 68 31 3 44 37 2 43 8 66 30 94 40 91 39 98 24 73 77 96 27 38 4 74 67 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.62 11 -0.15 12 -0.15 13 0.44 14 0.62 15 -0.15 16 -0.15 17 0.17 18 -0.15 19 -0.15 2 -0.57 20 0.16 21 -0.15 22 0.15 23 0.15 24 0.37 25 0.15 28 0.37 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.73 5 -0.62 6 0.03 7 -0.01 8 0.12 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 3 6 7 8 9 14 rings 6 5 17 18 19 20 21 rings 6 6 8 11 12 15 16 rings 21 0 0 0 0 0 0 0 1 4