3636842 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 43 44 45 46 47 48 49 50 51 52 8 8 8 7 7 7 6 6 6 6 6 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 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 24 24 25 25 26 27 27 28 29 29 30 30 31 13 20 29 23 29 11 15 38 12 17 39 26 31 8 9 14 32 11 33 34 13 35 36 11 12 13 16 37 18 19 17 22 25 26 24 20 40 21 41 23 23 42 27 43 28 44 30 45 46 28 47 48 49 50 31 51 52 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 7 8 9 14 32 3 1 12 5 10 16 37 3 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 43 44 45 46 47 48 49 50 51 52 -0.4027 5.9832 7.4265 -1.1155 -3.0849 -4.9047 1.953 1.0931 1.504 -0.9023 -0.4029 -2.3596 0.0317 3.4362 -2.4504 -3.1462 -3.3588 3.9508 4.2764 5.3055 5.6449 -2.8765 6.1298 -4.6493 -2.8515 -4.1678 -4.1585 -5.0477 7.3262 -3.5876 -4.5945 1.7562 1.2928 1.3758 2.0597 1.67 -2.3609 -0.5678 -3.7294 3.3238 3.8727 6.2977 -2.1899 -5.3698 -2.0668 -4.4415 -4.4537 -6.049 7.6816 7.9721 -3.3809 -5.198 2.575 0.5952 -0.4309 -1.6542 -0.5151 3.1142 0.0108 -0.7578 1.4637 0.4507 -0.6159 0.6909 1.5614 -0.1252 -2.0761 1.5228 -1.5673 0.3447 -0.7235 0.1988 -0.8592 -3.1185 -0.387 -2.139 1.4614 2.3518 -3.6589 -3.1705 0.1925 2.2312 3.0339 -0.4173 -0.4382 -1.8187 2.009 1.9723 1.2775 -2.232 -0.4069 0.8109 -1.0886 -1.3198 -3.5283 -1.761 0.8295 2.4362 -4.4608 -3.583 -0.5148 1.0779 2.2029 3.6532 -1.7746 1.9473 0.3129 0.4394 -1.4956 0.3045 -0.8804 0.1252 -0.9059 -0.7932 -0.1293 -1.1214 -1.2245 -0.5913 0.3014 -0.1165 -0.6376 0.6182 -1.5452 0.8356 -1.3 1.1576 -0.0976 -0.7082 1.2356 -0.5341 1.0812 0.1395 1.6094 2.1295 1.618 -1.8748 1.1565 0.0683 -1.6786 0.0507 -2.051 1.0718 -2.2741 1.3699 -2.4863 -2.0326 1.8972 -1.4324 1.6353 -1.581 1.7508 0.0642 2.3675 1.6239 3.1933 2.2735 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00377E6A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.0892 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.218 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 17560804295070013265 11007060 377 18270119003367279977 11315181 36 18260826033798825518 11445158 3 14907046266179801561 11545043 162 18201719565860495466 12166972 35 16805880814061672094 12616971 3 17313394409360009428 12633257 1 18260551108800631628 12788726 201 18123770878783763767 131258 38 15876226325501435011 13140716 1 18335143124089941140 13540713 5 17970085510823558485 13583140 156 16845569812079443644 13782708 43 18273500083338177686 14068700 675 18191302878656735919 14844126 61 18201434818314156831 14866123 147 18335147492625341555 15131766 46 15866925401811992245 15183329 4 17313100870010633070 15420108 30 18118124663411252217 15484559 13 13891286319765365338 15799311 1 18041282080552609354 17844677 252 18131351951359456832 21033648 29 17703494559231471202 21130935 74 18411130322042809794 21236236 1 18410856563998281399 21424621 283 17914060798211493593 22122407 14 16773791494312008792 23522609 53 17823442464728913532 23559900 14 17825381044997839975 25147074 1 18041576843656883460 3004659 81 17023175089878446694 312425 54 18339921516220379106 3383291 50 18410857690113688915 3418910 222 18265901444225261784 4073 2 18343022173402204542 484985 159 16298676074704456131 497634 4 18187367674557700383 5080951 261 18265869459349808998 5104073 3 18342173324555803970 57035037 87 15554459488094113091 59755656 520 18338521811794916941 6009941 240 18201718410588373432 9981440 41 17346322536296739781 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.41 16.29 3.7 1.7 29.91 0.71 -0.34 1.98 -5.64 -9.99 -1.15 0.44 -0.65 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1362.191 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 117 104 57 9 49 27 105 113 20 120 110 10 36 108 19 81 119 12 4 103 31 99 111 17 11 70 2 102 97 18 28 24 115 118 75 46 78 21 101 23 100 45 25 22 94 74 5 112 106 26 67 34 55 13 43 69 47 116 77 80 16 68 8 58 71 30 82 73 3 56 14 114 60 65 33 61 48 59 83 62 29 6 93 15 41 76 35 72 89 32 91 7 79 109 53 52 40 54 63 37 85 92 39 107 84 64 98 66 42 50 38 90 86 44 51 87 88 95 96 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.57 10 -0.12 11 -0.04 12 0.65 13 0.49 14 -0.14 15 0.1 16 -0.14 17 0.1 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 -0.15 29 0.56 3 -0.36 30 -0.15 31 0.16 38 0.4 39 0.4 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.87 51 0.15 52 0.15 6 -0.62 7 0.14 8 0.14 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 1 6 acceptor 5 2 3 20 23 29 rings 6 14 18 19 20 21 23 rings 6 15 17 22 24 27 28 rings 6 6 16 25 26 30 31 rings 6 7 8 9 10 11 13 rings 7 4 5 10 11 12 15 17 rings 31 2 0 2 0 0 0 0 1 8