43812272 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 53 54 55 56 57 58 59 8 8 8 7 7 7 7 7 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 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 6 7 7 8 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 17 18 18 19 19 20 20 21 21 21 22 23 23 25 25 26 26 27 27 27 28 28 28 29 29 29 22 27 24 28 25 29 10 11 12 13 14 17 8 16 21 9 16 9 13 30 31 14 32 33 15 16 34 35 36 37 38 18 19 20 39 40 22 41 23 42 26 43 25 44 45 24 24 46 47 48 49 50 51 52 53 54 55 56 57 58 59 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 4 15 16 34 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 53 54 55 56 57 58 59 -2.9329 -3.3349 -3.1412 1.4928 4.2937 -0.7476 -0.5585 -1.1405 -1.0231 2.3442 1.9812 0.1005 3.8045 3.442 -0.8222 -0.395 5.6856 -1.4664 -1.0231 6.3492 -0.74 -2.3114 -1.8683 -2.5124 -1.9284 6.8879 -2.6735 -3.4862 -4.2757 2.0543 2.2825 1.8928 1.4121 0.0753 4.4054 3.8981 3.5072 3.7632 5.7717 6.2579 -1.2694 -0.5199 6.4 0.2088 -0.7718 -1.9743 -1.9033 -1.889 7.3586 6.868 -3.2509 -1.6192 -3.0273 -4.1739 -3.9481 -2.5396 -5.1752 -4.278 -4.2898 -2.7896 -3.8839 3.1899 0.2744 0.0199 2.9711 1.9168 3.8475 3.1971 1.4568 -0.8381 0.584 1.1327 -1.1624 -0.6136 1.7984 -0.2901 -1.1625 -1.1634 -1.0534 3.3279 -2.2612 -2.2618 -2.8108 2.7421 -2.269 -2.1683 -4.3853 2.6547 2.272 1.8361 -0.606 -1.7558 0.8427 2.03 0.8985 -1.543 -1.9711 -0.8078 0.6417 -0.7033 -0.761 -0.5807 3.0068 4.4229 -2.6381 1.6492 3.0741 -2.7683 -2.7844 -2.714 -2.2559 -1.1316 -5.2357 -3.6442 -4.7666 3.0345 1.5621 2.9713 -1.7734 0.7498 -1.2767 0.4161 -0.2536 0.2808 2.1663 1.2156 2.3669 0.2365 -0.4078 0.0976 0.5696 -0.076 0.2693 0.8689 0.067 -0.8395 1.5355 -1.0377 -1.114 -0.6822 1.6928 0.5839 -1.8689 -0.8882 -3.0309 2.0765 -1.9442 0.9083 -0.7926 -1.4781 -0.2229 -0.9685 0.3773 1.6389 0.9526 -0.743 1.0315 0.1698 -1.8016 2.4103 -2.0155 -1.5534 -1.1662 2.7044 -1.8553 -2.9129 -1.7279 0.0657 -3.7845 -3.3148 -3.0502 2.0231 2.7379 2.4742 -1.4526 -1.8801 -2.9916 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 029C85B000000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.0279 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 17036969227817405738 11045515 52 18192153908755724946 11578080 2 17201051924439856009 11809386 21 18335421228245415610 11991303 11 18114751412522163767 12160290 23 18268977713858931882 12342043 65 17537163923248079795 12643181 29 17910688562591511382 12788726 201 18270106912301021451 13540713 4 18341604950301248472 13690498 29 18270984392248789358 14114211 68 17463933966778884423 14251757 5 18408600340336567846 14856354 85 16230035651373642176 15806764 133 17391053108924890519 17980427 23 15122120636061529323 1813 80 17912949432273026574 19301676 85 17548706175699983550 21049683 271 17686634840877822692 23419403 2 16985998432130468537 2818148 4 17681568244600848189 3380486 145 17844236535273813108 394222 165 17468179060487296241 437795 70 18197473264997215207 4409770 3 18335426720980436409 44802255 64 17679033599378359478 497634 4 14636310103774145496 59025328 239 17410743149742369519 59755656 520 18124602985405383968 621550 5 17606403417359402999 70251023 43 17768230664132990087 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.31 10.18 5.77 2.27 23.75 0.37 -0.41 -7.19 -4.5 -8.98 1.03 -2.89 -0.1 2.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1135.833 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 9 58 49 53 57 17 50 45 24 35 37 40 48 52 31 59 54 25 44 43 51 29 36 46 55 41 38 20 30 42 18 7 56 16 34 26 13 8 21 23 39 2 27 12 32 33 22 28 14 19 15 10 4 1 6 47 5 11 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 10 0.27 11 0.27 12 0.59 13 0.27 14 0.27 15 -0.14 16 0.01 17 0.41 18 -0.15 19 -0.15 2 -0.36 20 -0.29 21 0.26 22 0.08 23 -0.15 24 0.08 25 0.28 26 -0.3 27 0.28 28 0.28 29 0.28 3 -0.56 4 -0.81 41 0.15 42 0.15 43 0.15 46 0.15 49 0.15 5 -0.81 50 0.15 6 0.31 7 -0.34 8 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 3 6 7 16 cation 5 6 7 8 9 16 rings 6 15 18 19 22 23 24 rings 6 4 5 10 11 13 14 rings 29 1 0 1 0 0 0 0 1 1