55896094 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 16 8 8 8 7 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 24 25 25 25 26 27 29 30 31 31 32 32 33 27 28 24 30 33 29 9 11 13 17 24 46 26 28 28 29 52 10 34 35 12 36 37 12 15 16 14 38 39 17 20 18 40 19 41 21 19 42 43 22 44 23 45 23 47 48 25 26 49 50 27 51 30 31 32 53 33 54 55 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 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 43 44 45 46 47 48 49 50 51 52 53 54 55 1.6442 -2.5473 4.9283 1.9558 -1.5411 -2.5965 0.4086 2.5727 -0.7648 0.672 -0.8502 0.4456 -2.9684 -3.3443 -1.2759 1.3337 -3.1489 -0.3941 0.9016 -3.8969 -3.5062 -4.2544 -4.059 -2.3348 -1.7275 -0.3988 0.1011 1.5115 2.7509 4.0366 4.5319 5.8101 6.0047 -0.7612 -1.1854 1.1039 1.3123 -3.3647 -3.4618 -2.2704 2.3379 -0.7143 1.5738 -4.0533 -3.3888 -2.3477 -4.6841 -4.3374 -2.4448 -1.594 -0.349 3.3264 4.0378 6.5027 6.8115 -1.4623 2.684 0.6006 2.4489 -1.3349 0.7322 0.7182 0.3675 -0.7444 -1.2875 -2.46 -2.498 -1.1718 0.2789 -3.4707 -3.5175 1.1668 -4.5131 -4.5361 0.732 2.5077 2.073 2.961 1.486 0.6186 0.0197 -1.1838 0.0317 1.5226 1.6158 2.5763 2.122 0.9164 0.3504 -1.0547 -1.528 -0.5732 -1.5657 -1.7601 -3.4716 -3.5264 -5.3122 -5.3514 0.0537 3.2598 -0.2516 2.4261 4.0051 -0.1731 1.2351 -1.892 -0.3157 3.4908 2.6119 0.1982 2.6605 2.3506 -0.3678 0.1098 -1.2149 1.0386 2.0275 1.0288 -2.3032 -2.1654 -0.7878 -1.3183 -1.1045 -1.2267 0.0604 -1.0198 -0.1689 0.3649 -0.1715 -2.4246 -0.3089 -2.5646 -1.5068 2.1934 3.2848 2.9041 3.3552 1.8269 0.2273 -0.5129 -1.3638 -1.7678 -1.1347 -2.2704 -3.2688 -3.1408 -1.639 -0.1609 -1.8894 0.4936 -1.4291 1.0282 0.0809 -3.2592 0.4575 1.0851 -3.4975 -1.6175 3.5322 4.1812 4.0364 1.0253 -1.6597 -2.4367 -1.126 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0354E81E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.5578 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112241 14 16081350931126516157 11285246 1 17418096554829032492 11578080 2 16299249934075469962 11582403 64 17822005389333546110 1200032 147 18193002517332857933 12788726 201 17975667787477513319 13111901 51 18272369781205251642 133893 2 17912364225930595305 13642711 20 17678468471855478410 14251740 79 17774734146472172828 14713325 29 18193568984748053710 14747281 78 17172086115287628365 15163728 17 18335135350188202837 15351334 14 17831054517214865220 17138139 8 17203318975655879172 18336668 15 17196832797549969371 18603816 31 15407003893203777588 20764821 26 17259609353718841653 20905425 154 16842157946263523267 21756936 100 17313382396416084204 27425 322 17460301167412427773 3027735 51 15768961016015975614 35225 105 17606703558015555375 469060 322 18049751751564757439 550186 7 17388007315412542220 5951187 136 17101692061036546557 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 645.44 9 5 3.61 10.04 5.07 -2.92 -12.2 6.28 0.28 1.85 -1.65 -0.24 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1405.051 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 352.7 Conformer RMSD 7 2012.01.18 1.6 Diverse Conformer ID List 6 2012.02.08 1 100 84 34 29 14 41 95 106 21 56 105 31 38 13 45 99 51 10 36 19 28 20 104 40 107 26 39 77 79 66 101 3 58 27 43 52 80 63 70 23 91 82 60 75 32 4 72 48 47 74 86 16 102 73 85 35 50 18 44 53 64 76 78 71 69 33 54 61 15 9 25 62 6 22 103 98 90 2 5 30 94 81 57 67 46 11 97 7 37 65 42 89 88 96 83 93 8 49 92 17 24 59 87 55 68 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.08 10 0.14 11 0.1 12 -0.14 13 0.51 14 -0.14 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.57 25 0.24 26 0.05 27 -0.11 28 0.44 29 0.71 3 -0.28 30 0.05 31 -0.15 32 -0.15 33 -0.01 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 5 -0.84 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 6 -0.55 7 -0.57 8 -0.49 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 8 donor 5 1 7 26 27 28 rings 5 3 30 31 32 33 rings 5 5 9 10 11 12 rings 6 11 12 15 16 18 19 rings 6 14 17 20 21 22 23 rings 33 0 0 0 0 0 0 0 1 9