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62 63 0.0999 0.3353 -1.1354 1.3535 4.6595 -4.5233 0.0524 -0.1778 1.2885 -1.175 -0.194 1.176 -1.0845 2.5414 -2.3983 -0.3558 3.6762 -3.5253 -0.3749 5.0064 -4.8235 2.3108 -2.2115 3.561 -3.4321 -0.5485 -0.1516 0.2111 -0.5586 5.4154 5.07 -5.3297 -4.7575 2.6471 -2.5114 -0.3171 -0.3708 5.8035 -5.619 2.2295 -2.1481 -0.6812 0.0123 -0.866 -0.6108 0.768 0.8368 0.0145 -0.7044 5.3983 4.7485 6.4313 4.8088 6.0814 4.3852 -4.6681 -6.3248 -5.4035 -5.7455 -4.0674 -4.4253 5.2071 -4.9976 2.357 0.7506 2.5569 2.9706 -2.4714 -3.034 0.2768 1.5535 -0.4724 -0.6258 2.7284 -1.4332 -1.8163 -0.183 -0.2439 1.6573 -0.8509 -1.0483 3.9903 -0.5268 -0.6219 -2.1011 -2.6208 -1.8099 -2.2368 2.9207 -1.7617 -2.248 4.0782 0.9383 -0.8502 0.7116 -0.534 0.5699 0.6813 0.8145 4.8781 -1.1151 -1.3395 -2.8523 -3.5504 3.0081 -2.107 -0.9606 -2.6119 -1.4503 -2.7825 -2.9667 5.0487 1.1777 1.6405 1.1187 -1.8985 -0.6837 -0.2264 1.5478 0.9482 0.658 -0.3053 0.2462 -1.4857 -2.7355 -3.1048 -1.8467 -1.6095 -2.5737 -2.2291 1.6573 -0.9596 -0.2489 0.5638 0.2742 -0.4475 -0.1849 1.2818 -1.1723 -0.2706 0.1076 1.9403 0.1897 -0.061 0.3431 -0.4066 0.5413 1.7422 -1.341 1.1962 -0.7854 2.5142 1.8817 -1.7766 1.7202 -0.1679 -1.9107 -0.0386 2.0771 -1.0455 0.6595 2.6134 -0.2781 0.0583 0.3181 2.5241 -1.9015 3.5895 2.9126 2.0081 1.3691 -2.2689 -1.0585 -2.5837 2.1866 0.9012 -0.6796 -0.5362 -2.0938 -2.297 -2.4951 0.2122 0.354 -1.1306 2.4916 2.4158 2.5064 0.8995 -0.1147 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001001D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.1953 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18060142021669768121 10165383 225 16759476694430832676 10369192 42 16268800239507363234 10764073 3 15624283886834741419 11115154 58 18342171220132228295 11578080 2 18194088963337634525 11582403 64 14972633414176403656 12156800 1 16771305493751879416 12160290 23 17911213067252604332 12166972 35 18060131098866580083 12422481 6 18125732179562484363 12553582 1 18412816993193974979 12788726 201 18339367353263611010 13004483 165 18335975368302475736 13140716 1 18272071808262319715 133893 2 17829584486530225359 14068700 675 18339080492973287644 14787075 74 18261954167067621434 14840074 17 18339094734271963886 14910302 57 17703231703033421270 14955137 171 18198643170822805003 1601671 61 18273216391493313919 17980427 23 16558758948758389105 17980427 26 17051600943641813149 1813 80 18335704957256757758 20587220 46 15656695506064484019 20600515 1 17417548980884788153 20642791 35 18272368732869676272 21033648 29 16487253296383130195 21330990 113 17846782853832693538 22907989 373 18198048197682590420 23419403 2 18196062565229335777 23559900 14 17826217778074658935 25222932 49 16044473650581863519 345986 75 18336255769532152930 4409770 3 18049700955023146253 469060 322 17749117660318259740 57527295 17 17693970747845418357 59444896 2 18048351978336000973 6009941 240 17240766130137724129 6086070 43 18269539668377109015 70251023 43 18271534177953627702 9981440 41 16620616184183393946 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 653.63 8.99 4.43 2.35 2.32 3.99 -0.03 -6.05 0.42 -1.45 0.18 0.34 0.71 -1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1422.362 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 1.49 10 -0.14 11 -0.01 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.14 19 -0.15 2 -0.46 20 0.14 21 0.14 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.14 28 0.14 29 -0.15 3 -0.65 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.53 6 -0.53 62 0.45 63 0.45 7 0.71 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 20 30 31 hydrophobe 3 21 32 33 hydrophobe 5 1 2 7 8 11 rings 6 10 13 15 18 23 25 rings 6 8 11 16 19 26 29 rings 6 9 12 14 17 22 24 rings 33 0 0 0 0 0 0 0 1 44