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-0.5194 -1.9219 -1.9428 1.5461 -4.0705 2.2525 2.297 3.7748 3.7265 4.4649 -4.8688 -4.7375 4.4893 5.8649 -6.2575 -6.1261 5.8847 6.5712 0.196 -6.8862 -0.0825 -0.7471 -1.3455 -2.0101 -2.3092 -0.9266 -0.0687 -0.5686 0.0169 -1.6945 -2.5014 -1.9186 -2.4298 0.573 -4.4135 -4.1758 3.979 6.4216 -6.8501 -6.6161 6.4362 7.6574 0.6514 -0.5354 -1.5794 -2.7616 -3.2931 -2.7417 1.7802 3.1632 -1.3437 -3.6566 -2.3033 0.9999 1.2668 -1.4013 0.7503 1.3905 1.5618 0.8318 0.8756 1.3955 -0.2239 2.1258 2.0954 -0.3051 0.9252 0.584 2.3429 3.2592 0.9146 0.7127 2.4716 3.2467 2.0764 -3.4922 1.6565 -4.428 -3.1281 -5.0189 -3.719 -4.6645 -0.3007 0.9958 2.4839 1.0281 2.6344 1.3101 -0.2633 1.184 -1.2746 -0.1716 3.0037 4.1854 0.0138 0.0763 3.2082 4.1506 2.0688 -4.7111 -2.3887 -5.7534 -3.4405 -5.1234 0.2106 0.0163 0.4445 -0.774 -0.4316 1.5735 -0.1468 -0.0904 -0.7835 -1.3373 1.0736 -1.3052 1.0949 -0.1741 -0.0633 -0.4687 0.1636 0.1522 -0.4939 -0.1647 0.7763 -0.8748 0.4636 -0.1712 0.8027 -0.8482 0.4564 0.1395 0.1649 -0.0094 -0.8155 1.1093 -0.8527 1.0723 0.0912 -1.3925 -2.249 1.1386 1.9593 -1.3395 -2.2021 1.1244 2.0124 -1.0898 1.4127 -1.5312 0.7143 -0.4151 1.4533 -1.4781 0.6982 0.1346 -1.5635 1.8754 -1.6178 1.8053 0.0615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00351F7D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.6651 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.943 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122906697574496652 10190206 1 18193826270194270518 10411042 1 17764027970310139478 10675989 125 18050285873734936185 10864689 126 18338527339422972044 1100329 8 18337383839173374898 11136131 41 18260258629991757915 11421498 54 17274263812138931865 11513181 2 18272655657970560079 11719270 70 18411412878438363520 11991303 11 18335987583110461621 12156800 1 18053073384523839018 12522641 33 18408039611778037229 12597179 24 18407760347939117097 12730499 353 18335704905595960317 12788726 201 17686608457405199416 12977781 61 17772779236278287862 13140716 1 18410008850114990434 1361 2 18409729522109978033 13692114 37 18270948137438436595 13773456 30 18411700984744196531 14068700 686 18189333464358460573 15400415 2 18410855439255368197 15483637 11 18195527218935494494 15484559 13 18267867172713448582 15664445 248 17836928897491024423 15927050 60 18411978091707986295 16728300 4 17244958478054532114 16993438 75 18193838365028345699 19319366 153 18272362036440103141 19427546 62 18410293635593906924 20642791 13 18120933077901026670 21049683 118 18266998709447181024 23516275 137 17274282573247600031 23576562 1 17972050386312795076 23845131 108 18409444799658353007 350125 39 17691410024847831040 38695281 34 18409729551958529889 4058900 60 18339931419766649721 4073 2 18335425681904663121 4340502 62 18408887317155958597 437795 51 18410018693240776567 4403749 210 18265330797051623161 469060 322 16879056632768113102 5080951 261 17752179924175119897 5171179 24 17412175843320878401 5309563 4 17690559685172661263 57527293 21 17751063903753867868 59755656 520 18336259137066061676 653340 110 18051969522236258730 6669772 16 18341334414025810239 7399639 24 18042117678892483877 9658208 31 18338242651937467476 9777508 108 18195804287306920802 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 678.44 15.12 6.6 1.1 10.9 10.17 0.03 -19.76 0.37 1.68 -0.21 0.48 0.23 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1485.473 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 12 10 18 14 6 11 17 5 8 16 3 15 13 19 7 4 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 1.45 10 0.37 11 0.37 12 0.37 13 0.37 14 0.11 15 0.1 16 0.21 17 0.47 18 0.09 19 0.47 2 -0.19 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.57 30 0.19 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 44 0.42 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.65 7 -0.84 8 -0.84 9 -0.75 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 6 14 16 17 18 19 20 rings 6 15 21 22 25 26 30 rings 6 18 20 23 24 27 28 rings 6 29 31 32 33 34 35 rings 6 7 8 10 11 12 13 rings 35 0 0 0 0 0 0 0 1 3