841556 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 16 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 12 13 13 13 16 17 18 18 18 19 19 20 20 20 21 21 22 23 23 23 11 12 14 18 15 23 17 22 14 15 16 11 16 27 10 12 13 11 14 15 24 25 26 17 19 20 28 29 21 30 31 32 33 22 34 35 36 37 38 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 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 1.3725 -0.9898 4.0533 -3.7014 0.703 5.0959 -0.9931 -1.0481 2.3607 0.9453 0.2865 2.7295 3.3247 0.2476 4.0364 -1.6335 -3.1052 -1.7378 -3.955 -3.0572 -5.2376 -5.0295 5.3328 3.6919 4.1824 2.8869 -1.6782 -1.1674 -1.9196 -3.7202 -3.656 -3.6294 -2.8904 -6.1942 -5.6858 5.9088 5.1706 5.8733 1.3322 -2.4583 2.2395 0.4373 -3.4419 0.2026 2.6461 0.3184 -1.0334 -1.1925 0.0144 0.2891 -2.1605 -2.4491 0.8603 1.6017 1.6239 -3.6773 2.6618 -3.4911 2.0765 0.722 2.8783 -2.2853 -2.0024 -3.1077 -0.4759 -4.4837 -3.9277 3.7104 -4.4053 -2.674 -3.2199 2.5789 -0.1284 2.6763 3.9562 2.5337 -0.0574 -0.3408 -0.1833 0.2017 0.8522 -0.0422 -0.1145 0.0721 0.1109 0.1519 0.0692 -0.0018 0.1813 0.266 -0.0734 -0.0184 0.0576 -0.2656 0.0044 -0.984 0.128 0.2454 -0.2594 1.205 -0.4794 -0.1447 0.1559 -0.7394 0.7852 -0.1074 -0.9461 -0.5322 -2.0317 0.1311 0.3607 0.6484 -0.3418 -1.1458 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000CD75400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.8251 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18339361985371927630 10090160 65 18334854983297522133 10411042 1 17328865392034477715 10493431 412 18409730685550697789 10871710 139 18266740362721938047 1100329 8 18338510829616788954 11135609 187 18337094702228261541 11578080 2 17201904033008581874 12107183 9 18335408034173804906 12553582 1 16682605382857940363 12788726 201 18048589619308537930 13140716 1 18334292050587351754 13540713 5 18262786467690549594 13583140 156 16734368427155560946 13590594 115 17762060239301297179 138480 1 17402331469463235327 14765038 42 18129964342136965969 14787075 74 18272366486348435997 14790565 3 18339929212237823049 14931854 50 18196345196480476719 15196674 1 18337674109862883809 16087824 20 18339643473529744943 17138139 8 17770742906958654767 18681886 176 18050842226512933730 19427546 62 18337674092720015793 19591789 44 18338516322415158475 20028762 73 18128526068758239823 20642791 13 18123746715107826388 20645477 70 17975692793319733869 21197605 99 18337122211456810875 21236236 1 18268993261793647190 21307412 95 17842867472485290174 23227448 37 18340770446028100052 23557571 272 18055084409030026892 23558518 356 18115874186178403682 23559900 14 17832418696947208921 239999 70 18127414449305815686 25147074 1 18187355580731640970 283562 15 18120084245870679882 3178227 256 18120949312529363186 335352 9 18410013200900758022 33824 294 18264209106370453377 350125 39 18264208007154471420 474 4 18337392643175693872 474229 33 18409168801060135937 5104073 3 18189623752470646561 5171179 24 17556010638741596489 5486654 2 18412548695345766013 59554788 62 17749658671509551156 59755656 520 18335137605404703260 633830 44 18200314295184201157 6438718 38 17989199391455259895 7808743 9 18338232777660402440 8272917 22 17981327785974739301 9709674 26 17904769878128182035 9999458 23 18190183390967105366 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.98 10.38 4.77 0.69 0.37 3.72 0.02 -9.18 0.31 -1.76 0.43 -0.11 0.25 -1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 918.364 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 41 46 84 5 66 23 12 17 24 67 9 62 87 57 37 73 10 50 78 36 75 6 85 70 88 89 33 38 4 49 20 81 31 65 58 18 40 11 79 56 30 52 43 76 53 63 25 55 22 7 44 26 42 86 8 82 51 83 60 3 16 71 54 28 72 15 48 21 59 35 74 39 47 29 61 19 34 2 45 68 13 77 14 32 27 69 80 64 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.08 10 -0.09 11 0.1 12 -0.05 13 0.18 14 0.81 15 0.81 16 0.71 17 0.05 18 0.28 19 -0.15 2 -0.43 21 -0.15 22 -0.01 23 0.28 27 0.37 3 -0.43 30 0.15 34 0.15 35 0.15 4 -0.28 5 -0.57 6 -0.57 7 -0.57 8 -0.49 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 9 10 11 12 rings 5 4 17 19 21 22 rings 23 0 0 0 0 0 0 0 1 5