69954705 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 8 8 8 8 8 8 8 8 8 8 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 2 2 3 4 4 5 6 6 7 8 8 9 10 10 11 11 11 12 12 13 14 14 17 17 18 18 19 20 20 21 21 22 22 24 24 25 25 26 26 27 27 29 29 29 30 30 30 11 19 12 34 13 15 37 15 16 40 16 23 29 19 28 30 12 13 15 16 31 14 17 18 21 32 22 33 20 24 25 23 35 23 36 26 38 27 39 28 41 28 42 43 44 45 46 47 48 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 11 1 13 12 15 2 1 12 2 16 11 31 2 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 0.4925 1.9449 2.6066 3.535 1.5653 4.7581 4.5623 -1.4748 0.2731 -5.5726 1.891 2.573 1.8832 0.9961 2.2809 4.0505 0.0432 1.1185 -0.1815 -1.6021 -0.7871 0.2882 -0.6646 -2.3235 -2.2151 -3.6576 -3.5493 -4.2705 -2.4268 -6.1366 2.4981 -0.0607 1.8712 2.301 -1.505 0.3932 3.7671 -1.8592 -1.681 5.7178 -4.2143 -3.9642 -2.9852 -1.9364 -3.1533 -6.1583 -5.6329 -7.1765 -0.8964 -3.014 0.7798 0.2011 -0.5325 -0.942 -2.8576 5.0548 -1.1267 -2.3138 -0.5836 -1.829 0.6803 1.8343 -0.3042 -1.955 2.2522 2.4985 -1.1435 -1.4509 3.3344 3.5807 3.9986 -2.3066 -0.8849 -2.5966 -1.1748 -2.0307 5.429 -1.701 -1.8481 1.7441 2.2258 -3.7611 3.6062 4.0994 0.3589 -2.7578 -0.2042 -1.018 -3.2645 -0.6989 6.285 5.7625 4.6299 -0.6098 -2.0305 -2.0366 -0.32 -0.0222 1.718 -1.7361 -2.5704 0.6851 -0.5235 -0.4534 1.9599 -0.3257 -0.1564 0.4504 0.7255 0.4141 -1.6026 0.1239 1.343 -0.8065 0.8265 0.5234 1.0517 -1.0979 -0.1688 1.356 -0.5944 1.0707 -0.8798 -0.0474 0.5414 -1.4843 1.5433 2.2981 -1.5365 0.4886 1.8179 -2.0469 -2.676 2.2289 -1.2524 0.4973 1.7223 -1.7618 0.1486 1.4623 0.7238 -1.3921 -2.3994 -1.5535 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042B6C9100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.2657 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.186 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16532894281696869465 10930396 42 18049406475502824882 12156800 1 17833234594345579851 12160290 23 17836964146271506545 12293681 4 18268137678912936165 12788726 201 18265351541780066485 12977781 61 17341817712419639366 13052359 8 17906451022279066322 13134695 92 18338794644959948135 13540713 4 17915166933369559562 13590594 115 18409736140950169129 138480 1 15167979638163422033 13899415 180 18341319063586074743 13911987 19 17757301501604753132 13944108 23 18118118307055463357 14556957 393 18118996679163698406 14863182 85 15841285846745133894 14866123 147 17615400364163556202 14955137 171 17904198479747561408 15210252 30 18115035219904149205 15927050 60 17545037100511939138 16988056 13 18265319793988943733 17138139 8 17477721773529242557 1813 80 18059307529422223743 18365409 1 18050566244878912389 20028762 73 16613060177131687679 21344244 181 17049089156777734847 21641784 216 18263098690269411572 21703447 108 18338785716662541042 21857420 4 18336816568145231333 21860390 5 18124874818417469997 23419403 2 17416093163133292218 23559900 14 18263636445871178363 238 59 17692826199570117585 24893992 56 18262511504601717005 3052486 1 18189894223313713912 3383291 50 16467833361083597514 4015057 19 18192702557328374087 44317340 157 18050557741661246359 6442390 28 16679801164055127947 6669772 16 17116634337842223382 7164475 11 18337118852285593062 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 558.69 8.42 6.24 1.63 9.44 11.67 0.34 -10.55 2.42 1.59 -0.55 -0.25 -0.15 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1203.51 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 51 66 28 17 20 50 54 62 70 19 22 25 59 60 63 47 43 45 30 2 42 31 24 53 23 52 13 56 49 33 4 16 14 34 21 35 32 29 26 69 27 64 44 36 7 61 18 41 39 57 11 48 37 10 12 15 46 55 67 5 9 65 58 6 38 3 8 68 40 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.43 10 -0.36 11 0.4 12 0.34 13 0.42 14 0.09 15 0.66 16 0.66 17 -0.15 18 -0.15 19 0.63 2 -0.68 20 0.09 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.57 30 0.28 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.5 38 0.15 39 0.15 4 -0.65 40 0.5 41 0.15 42 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.36 9 -0.57 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 14 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 4 5 15 anion 3 6 7 16 anion 6 14 17 18 21 22 23 rings 6 20 24 25 26 27 28 rings 30 2 2 0 0 0 0 0 1 1