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-6.7412 2.3643 2.4524 3.8978 2.8398 3.6896 1.4335 2.2352 1.9657 -0.7237 -1.0732 -1.7214 -3.0412 -3.2733 -0.1485 -4.0491 -4.5175 0.6826 -0.1035 -5.2924 -5.5265 1.5578 0.7717 1.6023 3.8988 3.0391 4.0082 1.1976 1.9397 5.3561 3.7647 4.2376 2.5318 -4.6954 0.6508 -0.745 -6.0823 0.7962 -2.9751 -6.7278 2.9027 2.3455 -2.0874 -0.1476 -0.6218 1.2096 -2.8327 -4.8236 1.5311 -4.6355 -2.1018 -2.9352 0.1785 3.7651 5.63 -0.8379 -0.2122 -2.346 -0.6642 -2.6618 -4.1268 0.0829 1.2557 -1.0131 -0.7192 0.5436 2.4005 -1.6866 0.8478 2.5484 3.3367 -1.3803 -0.1156 3.6318 4.4199 4.5676 -0.3533 -0.4626 -2.8543 -0.2815 -2.3427 0.3365 1.4964 -2.393 -5.7889 1.8344 1.8281 3.235 -2.1275 5.1415 -3.036 1.0944 4.5674 6.1699 0.3918 1.3792 0.4571 0.6963 -1.3023 -1.3563 -0.2637 0.3537 1.3683 0.802 -1.3491 -2.0909 -0.0316 -0.1012 0.8081 -0.2437 0.4137 -0.5701 -0.4497 0.8282 0.269 0.874 0.2948 -0.2458 0.1871 0.2863 -0.799 -0.9237 1.2206 -0.2681 -0.8096 -1.001 1.1433 0.0324 -1.0857 1.8575 0.6746 -0.589 -1.5773 0.4659 1.0366 -2.125 -1.2922 -1.2197 -1.7381 2.0925 -0.2788 1.9556 1.1516 -1.6761 -1.9766 0.7703 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00507BD900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.5054 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 17248598973970948365 10675989 125 17756977914305081275 1100329 8 17979920733319384224 11513181 2 17978512262623338375 12160290 23 17320986330485431480 12788726 201 17901386697206575450 131258 43 18129402465951989412 1361 2 18340480153362009742 13692114 37 17478588561915428721 138480 1 18411138030400940136 13911987 19 18336563689255351902 140371 6 18411422795496582265 14068700 686 18128247892838073338 14659021 117 17832987144438215954 15081414 286 18411143498342785555 15420108 30 17689978456044345192 15439362 3 18193268817905047593 15664445 248 18409159996213447858 15775530 1 17826249650699246427 15927050 60 17691687105793130924 18393751 57 18056166238467103202 18681886 176 18339072804796815458 19311894 1 16898770489643906010 20642791 13 18269552745656025304 21120745 212 18055087466772720780 21857420 4 18265045847372394140 23559900 14 18410003369182521195 24771750 20 18117848908988121261 25019877 29 17703505593482502782 3298306 158 18050010196520891884 38695281 34 18051408771069086368 4017518 198 17981048832566624044 4280585 95 18263074444741123306 46194498 28 18187076300203579173 463206 1 18342173414132945247 5265222 85 17180537391356586460 5309563 4 18341894056559053230 57527585 103 17462040637124104130 6004065 56 18340195384087523147 613672 6 18338793420873546251 6443956 14 18411417323539669128 6669772 16 17838907280103754844 7399639 24 18056177113171393162 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 623.4 9.76 7.26 1.24 12.34 3.56 0.19 -6.01 3.22 -9.2 1.1 -0.15 0.37 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1381.05 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 61 81 101 41 89 50 6 100 27 87 20 91 98 60 93 99 102 22 69 74 65 95 78 79 94 82 86 57 7 68 77 31 70 48 90 8 97 66 4 84 73 51 10 38 3 64 54 45 76 16 88 92 14 75 80 96 25 83 67 33 40 5 2 62 56 17 42 26 85 63 9 49 44 15 35 24 21 59 32 13 36 71 43 53 34 72 19 30 58 47 28 39 37 18 12 29 46 52 55 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 -0.53 14 0.28 15 0.28 16 0.28 17 0.56 18 0.34 19 0.66 2 -0.36 20 0.09 21 0.05 22 0.47 23 0.09 24 0.08 25 0.03 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.08 32 0.08 33 -0.15 34 0.08 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.5 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.68 50 0.45 51 0.45 52 0.45 6 -0.65 7 -0.16 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 21 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 8 19 anion 6 1 14 15 16 17 18 rings 6 23 24 26 27 30 31 rings 6 25 28 29 32 33 34 rings 6 7 20 21 22 23 24 rings 34 5 5 0 0 0 0 0 1 162