5336926 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 8 8 8 7 7 6 6 6 6 6 6 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 31 31 31 11 13 53 12 6 7 11 9 15 16 8 10 32 9 33 34 12 13 35 36 17 18 12 14 19 20 21 37 38 22 39 40 23 41 24 42 25 29 26 30 43 44 45 46 47 48 28 49 28 50 27 51 27 52 31 54 55 56 57 58 59 60 61 62 63 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 8 10 32 3 1 8 6 12 13 2 14 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -0.9201 1.6383 1.6993 -1.4947 -4.9947 -0.7907 -2.9435 0.6502 -3.5425 -1.0024 -0.6769 0.7288 1.7244 3.0899 -5.5485 -5.5784 -0.1864 -2.0157 3.8969 3.5357 -7.0561 -5.0177 -0.384 -2.2134 5.1844 4.8232 5.6476 -1.3976 3.4372 2.6829 7.0242 -1.1326 -3.2133 -3.2743 -3.2299 -3.1088 -5.1917 -5.291 -6.6581 -5.4191 0.5774 -2.6572 -7.5848 -7.3532 -7.4137 -3.9984 -5.0341 -5.6307 0.2436 -3.0027 5.8295 5.189 0.7056 -1.5533 4.2811 2.9464 2.7604 2.3499 3.2296 1.8112 7.0063 7.4414 7.7044 -1.8415 1.1397 -1.401 -0.3768 -1.4725 0.3783 -0.3825 -0.0109 -1.4652 1.8486 -1.1179 -0.9001 0.3208 -0.1603 -0.1627 -2.5124 2.5896 2.4802 0.5765 -1.3396 -0.1368 -3.8818 3.9638 3.8544 0.1218 -1.7945 -1.0637 4.5962 1.8509 -2.151 -1.5497 0.0069 -0.5831 0.6274 -1.3152 -2.4148 0.6181 0.1357 -2.5848 -2.3076 2.131 1.9144 -0.6773 -0.5465 0.8986 -4.0234 -4.0691 -4.6573 4.5397 4.3467 0.6855 -2.7194 1.351 5.6658 2.4213 2.508 1.6352 -1.5497 -3.0071 -2.5487 -2.2009 -2.1104 -0.7138 2.4708 -1.9721 1.5585 0.6984 0.0178 -0.3462 0.7823 -0.1385 -0.1031 -0.2025 1.5277 1.0377 -0.8579 -0.5575 -0.3314 -0.8319 0.6516 -0.9226 0.2943 -1.1321 -0.1451 -0.4871 0.7858 -0.7885 0.5791 -0.8472 0.0083 0.0658 0.9273 -2.0546 0.3131 -1.3199 1.8271 0.5509 -1.145 0.2294 0.3441 -1.3553 -0.6658 -1.8981 1.2681 -1.5934 -0.9363 0.8264 -0.1848 -0.8597 0.5921 -0.9604 1.4596 -1.3489 1.2491 -1.2871 -2.1407 0.1723 1.332 0.203 1.759 -2.9071 -2.4654 -1.525 1.1927 -0.5303 0.509 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00516F5E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 80.4752 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 18047443864253267688 11646440 116 18261122884969498321 11828532 37 18115593789233450395 12107698 1 18408884023627887108 12166972 35 17748826336574955116 12788726 201 18261970590864396732 12977781 61 17628366969366831406 13140716 1 17825413974559493586 13540713 5 17534332349797759786 13590594 115 18410019858042681257 1361 2 17910388716989154872 13782708 43 17917994975332654774 14068700 675 18260830401617321428 14294032 229 17169825562478476197 14347332 77 18337104554112890794 15131766 46 16484697026606617696 15183329 4 15502367941698291887 15420108 30 17538841382385166484 16087824 20 18265050229542639757 16090146 7 17023199197060186602 16752209 62 17822014185637506656 17349148 13 17676205766803167682 18608769 82 18413103940512817880 20642791 13 18337397032927533004 20775438 99 17400346249775260415 23557571 272 18340486677380428568 23559900 14 17895481452740998348 23929065 36 18264473027890204808 24771750 20 17178284487519450493 25147074 1 17532928299250425050 255183 313 18052841164738876921 283562 15 18261111829153920603 3380486 145 18121229928591625330 4017518 198 17261877062571880340 4280585 95 18412258463336738759 463206 1 18336549429516406279 59755656 215 18334574603426715207 59755656 520 17972879159485002181 6004065 56 18194678404807183823 7399639 24 18130212840117459088 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 610.4 13.68 4.56 1.46 1.84 4.56 -0.14 -12.26 1.48 5.06 0.52 -0.58 -0.53 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1302.032 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 342.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 9 2 19 14 3 17 20 8 10 16 18 5 15 13 12 6 11 7 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.57 10 -0.14 11 0.63 12 0.56 13 0.05 14 0.03 15 0.27 16 0.27 17 -0.15 18 -0.15 19 -0.14 2 -0.53 20 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 0.14 3 -0.57 30 0.14 31 0.14 4 -0.66 41 0.15 42 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.45 54 0.15 6 0.58 7 0.3 8 -0.12 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 5 cation 5 4 6 8 11 12 rings 6 10 17 18 23 24 28 rings 6 14 19 20 25 26 27 rings 31 1 0 1 1 1 0 0 1 3