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0.5696 -0.7817 0.9599 -1.0668 0.2584 1.7734 1.3541 -0.5384 0.9159 -0.309 1.2782 1.077 -0.6681 -1.9068 -2.3426 -2.2018 0.6798 0.4205 0.4557 -1.0787 -0.5004 -0.8457 0.6784 1.9714 0.4725 0.8654 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 026C111D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.4563 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.766 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18123748927042675663 10906281 52 18337126582804914375 11089746 13 18130786771764225058 11421498 54 12324229551615006551 12107698 1 18272646853682345141 12166972 35 18131631201506250441 12236239 1 17989203729282388647 12516196 113 18413387618263990614 12549972 3 17970356021128129081 12788726 201 18189894219376988282 13140716 1 18264210382097241497 13402501 40 18260828194251901359 13540713 4 17972880538601682995 13590594 115 18410859815732266481 14068700 675 18131630075861289745 14170010 4 18411696612794426177 14251764 18 18408601457276263819 14347329 18 16589406637165709461 14394314 77 18339648819936087577 14790565 3 18336834194685628380 14849402 71 18338239361919262929 15081414 286 18341055116465441599 15131766 46 16197868502611331560 15183329 4 18408601453107721699 15475509 8 18058748908816448820 15849732 13 17632857533636251349 15927050 60 17837770393897116876 1601671 61 18410012130599514542 16087824 20 18338518517624300189 16728300 4 12174242886365541908 17980427 23 17774738497084270033 18608769 82 17895483626385438467 18681886 176 18202274836222675763 19319366 153 17675920976202084034 21033648 144 18263633126003247181 21033648 29 17845923126076537482 21150785 3 17489867150214115175 21279426 13 18190737527489217623 21304253 13 18343581854627362736 21641784 216 17896617097591442404 221357 26 18408878521748491973 23559900 14 18339636845413362995 23569943 247 17984150253561830535 24771293 8 18058433452697191952 24771750 20 17973177393413474796 3004659 81 17967813800248571458 3178227 256 18260843579162158307 335352 9 18408604781807564262 34797466 226 16988843903598150374 34934 24 18408038511591832434 4073 2 18041565839908901690 4340502 62 16008750191124204874 59755656 215 18335705997330140934 6328613 192 18261118512107644036 67856867 119 18200870786076468985 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 535.78 16.13 3.76 1.08 9.62 4.54 0.09 -1.74 2.15 -2.21 -1.57 0.4 -0.26 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1087.698 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 30 42 7 53 73 41 60 48 26 79 72 57 71 51 82 64 25 61 83 50 59 11 78 35 19 63 47 4 6 66 33 43 45 80 24 68 37 65 14 62 9 39 17 23 49 22 81 56 29 84 27 20 13 28 46 74 5 18 75 32 85 55 76 38 31 69 34 44 40 67 52 70 36 54 58 16 3 10 21 12 15 8 2 77 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.08 12 0.18 16 -0.18 18 -0.14 19 0.46 2 -0.38 21 -0.09 22 0.1 24 0.5 25 0.81 26 0.28 3 -0.56 4 -0.43 48 0.37 5 -0.57 52 0.37 6 -0.73 7 -0.49 8 0.28 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 16 18 21 22 rings 6 3 8 12 16 18 19 rings 6 9 10 11 13 14 15 rings 27 1 1 0 0 0 0 0 1 7