70695055 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 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 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 26 26 27 27 28 28 29 30 30 31 31 32 33 11 23 7 9 37 11 16 42 23 25 52 32 33 8 11 34 12 35 36 10 38 39 13 40 41 14 15 17 18 20 43 21 44 19 23 26 45 27 46 22 47 24 48 24 49 25 28 50 51 29 53 29 54 30 31 55 32 56 33 57 58 59 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 7 3 8 11 34 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 56 57 58 59 -0.2707 0.5636 2.4713 0.1169 -1.4125 -6.4739 1.3736 0.805 3.3126 4.4618 0.3121 -0.3274 5.3297 -1.6432 -0.0571 -0.7768 6.4265 5.0355 -1.9105 -2.6886 -1.1023 -2.8571 -0.4651 -2.4182 -2.5644 7.2293 5.8382 -4.1068 6.9351 -4.1731 -5.2227 -5.369 -6.3718 1.7276 1.5981 0.4491 3.0423 3.7255 2.7275 5.0782 4.0691 0.8146 -1.8723 0.964 6.6647 4.1824 -2.2101 -3.7132 -0.8918 -3.2321 -3.1734 -1.2519 8.0831 5.6088 7.56 -3.3298 -5.2472 -5.4713 -7.2718 -0.567 1.4802 -1.5433 -0.3633 2.5747 2.4074 -2.013 -3.3237 -0.6038 -0.1081 -0.9153 -3.878 0.8844 -3.5063 -4.7616 0.6337 0.4405 2.2463 0.784 -4.0183 -5.2736 1.8513 1.5864 -4.902 2.7019 1.3588 3.1646 2.0437 2.7208 1.6725 2.5965 1.8734 2.7561 -2.2116 -4.0811 -3.1824 -2.3355 -1.0788 0.2629 -0.9526 0.3572 -0.5439 -2.8265 -5.0567 -0.6183 2.6041 0.0679 -3.73 -5.9612 -5.3007 3.5479 3.2535 1.0133 4.2251 3.4359 1.2545 2.8814 1.6052 3.1761 1.5873 -2.7307 1.4016 -0.6985 -2.278 1.6607 0.5551 1.1182 0.6776 1.5559 0.5612 0.286 0.824 0.5623 -0.7587 -0.9559 0.0853 0.8858 -0.2549 -0.2063 -1.5274 -0.5423 -2.0668 -1.2511 -1.5418 -0.5915 0.209 0.2191 -0.5296 1.5575 -0.3994 2.2277 0.3585 -0.465 1.1844 2.1484 1.6962 -0.2218 0.3469 1.8915 2.4698 -1.4159 1.3781 -0.985 0.0282 1.4562 0.5015 0.0098 -2.3413 -1.8494 -1.8356 -3.0166 -1.1671 0.2565 -1.0568 2.0965 -1.4455 3.2742 -0.0784 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436B88F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.2542 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17698167249275285873 10190206 1 18263634233936341958 10952577 141 18188508929664385404 10985338 15 18340782450572468902 11115154 58 17691389129399887711 11331351 85 17837211845599748567 11578080 2 18201173104455725030 11991303 11 18411701010503489906 1200032 147 16127273078169619297 12677640 9 18194401332061675597 12788726 201 17903368339424851718 13540713 5 18189032318769008242 14068700 686 18044657486486743061 14294032 229 18336264630571735312 15183329 4 13973965372537992848 15276724 80 18340207517681858058 15420108 30 18408322198233217289 16114785 44 18262523726849754786 17980427 26 17126804974848981011 19319366 153 17915445117446084771 1979834 28 18117009779905535025 21120745 212 18049716613988961510 21304303 172 18194965373100112623 21458453 9 18113624512046885849 255183 313 18334298681758147004 27425 322 18201156568171953756 4058900 60 18200601267655740761 50009960 94 16300383668034362265 5252454 2 18262223487703850120 9982175 49 17532660250484186028 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 647.46 15.49 7.33 1.95 18.99 11.98 0.46 -23.1 -4.73 -7.29 2.16 -1.34 -0.83 -2.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1399.967 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.8 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 34 10 108 32 126 111 61 51 35 22 110 73 26 120 116 76 54 15 128 94 53 55 4 115 77 69 2 31 100 68 25 67 85 78 38 114 96 119 59 130 82 95 105 16 125 132 44 65 90 127 52 89 112 5 104 30 122 63 113 58 6 57 21 40 129 72 88 121 43 60 50 14 109 18 23 13 124 106 99 118 71 75 36 64 101 7 84 48 39 74 79 41 103 9 131 27 91 3 117 49 86 107 37 87 28 92 12 8 42 93 56 45 66 17 20 29 33 102 133 97 47 19 81 123 80 62 24 83 98 11 46 70 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.57 10 0.14 11 0.57 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.03 23 0.62 24 -0.15 25 -0.04 26 -0.15 27 -0.15 28 0.03 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 0.16 33 0.16 37 0.36 4 -0.54 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.54 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 0.33 8 0.14 9 0.27 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 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 6 12 14 15 20 21 24 rings 6 13 17 18 26 27 29 rings 6 5 16 19 22 23 25 rings 6 6 28 30 31 32 33 rings 33 1 1 0 0 0 0 0 1 10