54679809 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 17 9 8 8 7 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 2 3 3 4 5 5 5 6 6 6 6 7 8 9 9 9 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 8 22 14 39 10 7 10 13 7 11 12 26 8 14 10 14 15 27 28 29 30 31 32 16 17 18 19 20 33 21 34 23 35 24 36 22 37 22 38 25 40 25 41 42 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 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 0.4852 -5.5372 2.8164 0.4481 -0.8032 -2.0976 -0.7842 0.395 1.6823 0.3929 -2.332 -2.0963 -2.029 1.6484 2.9646 -2.911 -2.3323 3.598 3.5445 -4.0963 -3.5176 -4.3996 4.8115 4.7579 5.3915 -2.9544 -1.907 -3.4134 -1.9955 -3.1294 -1.7152 -1.5531 -2.6833 -1.6604 3.158 3.0625 -4.7816 -3.7551 3.5943 5.3048 5.2096 6.3363 -3.978 2.7678 -2.2583 1.821 -0.1683 -2.3217 -1.5826 -2.2399 -0.1754 0.5887 -3.2513 -3.0832 0.5922 -1.5155 0.5515 0.4507 1.4682 0.8546 0.9362 1.1854 2.2029 2.0614 1.5425 1.6241 1.9271 -1.6507 -2.8675 -3.3366 -4.2796 -3.3475 -2.4681 -4.0294 -0.215 1.5822 0.5617 0.7076 1.0783 2.8835 -1.6798 1.7786 1.9238 2.4627 0.0736 0.0887 0.1114 0.0074 -0.0287 -0.1893 -0.0234 0.0372 0.0224 -0.0188 0.9918 -1.5052 0.002 0.067 0.0263 1.0734 -1.0402 -1.179 1.2349 1.1026 -1.011 0.0603 -1.1755 1.2386 0.0334 -0.2524 1.9262 1.1616 0.8369 -1.7658 -2.3288 -1.5031 1.9019 -1.887 -2.1292 2.1824 1.9382 -1.8232 0.1278 -2.1138 2.1797 0.0362 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342590100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 103.0921 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18411428297128557776 10411042 1 17329431061203350698 10493431 412 18410577292545690673 10498660 4 18343303690975400840 10670039 82 18190470548628439844 1100329 8 18266455413164339770 11115154 58 17626645444329647271 11135609 187 18338217311942177197 12107183 9 18262785282526970106 12236239 1 17388242701706894888 12390115 104 18341625853226355576 12403814 3 17676481770065649885 12553582 1 17977102693106558658 12788726 201 17903366144838702182 13140716 1 18409726223396396506 13540713 4 18341628022369898070 13540713 5 18337372903722532498 13965767 371 18114730569637057380 14142880 1 18335694000926846471 14178342 30 18336259154172090714 14790565 3 18268718220557386801 15230672 131 18335990792743832982 16087824 20 18340485686678450103 16752209 62 18194672885942948610 1813 80 10881687858025745104 19784866 34 18341327816644949752 204376 136 18410292493142817777 20739085 24 17334502600997693842 21033648 29 18342171189387703344 21236236 1 18339922748496009252 21279426 13 18272101483161844270 22149856 69 18190767262503096865 22182313 1 18199487578457049430 23227448 37 18337676424375821332 2334 1 18410854399614767654 23557571 272 18057338386376144540 23558518 356 17899980735494096528 23559900 14 17824835442100796227 25147074 1 18337092532473146250 2748010 2 18411427206465346926 283562 15 18194954373530663787 3178227 256 18049453538757772275 335352 9 18339080377003668622 350125 39 18267027348057053209 469060 322 18118418464643448419 495365 180 18267296539052614505 5048184 11 18410293609765729924 5104073 3 18189624847903338049 5252454 2 18411419505478007560 53917941 68 18341320176098356605 56616090 163 18411426094221265460 59755656 520 17845674598020287611 633830 44 17915467082267876605 7808743 9 18335424616510368820 7970288 3 9079113358444596056 9862522 239 18333726931590692445 9999458 23 18117563915990245591 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 492.36 9.93 4.26 1.17 5.77 3.72 0.06 -10.34 -0.59 -3.8 0.28 0.11 -0.12 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1066.627 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 271.7 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.14 10 0.62 13 0.12 14 0.08 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 -0.15 25 -0.15 3 -0.53 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.29 6 0.14 7 -0.03 8 0.14 9 -0.01 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 3 donor 1 4 acceptor 3 6 11 12 hydrophobe 6 13 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings 6 5 7 8 9 10 14 rings 25 0 0 0 0 0 0 0 1 8