51478162 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 35 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 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 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 13 14 14 14 15 15 16 17 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 13 20 9 11 13 12 15 38 12 16 8 9 12 29 10 30 31 32 33 11 34 35 36 37 14 17 39 40 16 18 19 20 41 42 21 43 22 44 23 22 45 46 24 25 26 47 27 48 28 49 28 50 1 2 2 1 1 1 1 1 1 2 1 1 1 1 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 2 1 1 2 1 1 1 2 1 2 1 1 1 7 8 9 12 29 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 6.0307 -3.5145 0.7123 -3.4764 -0.4556 -1.3176 -2.8725 -4.0813 -3.02 -4.4295 -4.6327 -1.5568 -3.011 -1.8135 0.5617 -0.0013 -0.5344 1.8857 0.7888 0.7228 2.6576 2.121 2.0067 2.2346 2.9781 3.4339 4.1776 4.4055 -2.8798 -4.9498 -3.908 -2.0754 -3.7798 -3.6378 -5.344 -4.8428 -5.499 -0.3978 -1.8172 -1.8893 -0.5513 -0.4754 2.3005 0.3814 3.6956 2.7465 1.5013 2.8159 3.5974 4.9238 -0.2495 2.6869 4.0195 0.9329 -1.8442 -2.0469 -1.1666 -1.8487 0.3692 -1.2281 0.2753 -1.6921 2.1319 2.7616 -2.3295 -2.4475 2.2433 -2.6652 -2.9273 2.8949 -3.141 -3.2705 2.1343 1.2142 2.3436 0.5035 1.633 0.713 -1.4831 -1.7446 -2.925 0.7996 0.6562 -1.4306 -1.6892 0.7009 0.4915 -1.6347 2.6766 3.8431 2.4265 1.1603 -2.5622 -3.0305 -3.4131 -3.6416 1.0395 3.0529 -0.2073 1.807 0.1321 1.5052 -0.5605 -0.0231 -1.5305 0.5081 -1.2955 -0.6334 -1.3024 0.7163 0.5868 -0.7345 0.5251 -0.142 -0.7495 0.5183 0.497 -1.0346 1.5765 -0.0653 0.0305 1.3137 -0.0176 1.0057 -0.9964 1.0504 -0.9519 0.0715 -2.3496 -1.2971 -0.5129 -1.6336 -2.0403 1.4455 1.1062 1.5734 -0.05 -2.5183 -1.2296 0.0386 1.578 0.341 -2.0308 2.5771 -0.1443 2.1214 1.7877 -1.8037 1.8563 -1.7228 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03117E9200000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.5932 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 18341897346419560425 11513181 2 17844803694253292807 11578080 2 17459736035356950271 12422481 6 17980449327829594154 12788726 201 18127707125673869640 13122387 1 17186999791842231972 13140716 1 18052254295763670417 14114207 22 16032299608313415699 14117953 113 16826430312332149868 14251757 5 17687202180546478668 15297060 5 17488747748634866466 16120349 306 18412538791261919320 19930381 70 18050280672429079883 20721686 56 18338797805987559211 20764821 26 18190199935101774554 20905425 154 18271243824508889510 3052486 1 18409732829445825236 3298306 158 18336536192621813997 338550 245 18409173177795444948 392239 28 18191322652797047411 437795 70 18127716876003564814 463206 1 18267870480233794616 474 4 18335414707530232454 5081480 168 17056432944941993350 57091435 65 18265616477017119946 6287921 2 18130225930908972775 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 555.49 9.48 5.08 1.34 2.26 0.29 0.01 1.29 0.38 1.07 0.42 -0.19 -0.43 -1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1184.922 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.7 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 8 6 44 51 42 2 36 59 21 54 77 63 66 56 72 10 23 65 28 58 19 60 75 46 55 71 48 49 69 79 39 35 9 20 34 14 52 25 26 53 50 24 74 68 4 22 33 11 5 38 12 32 73 1 64 37 61 47 3 13 78 57 70 30 31 18 62 7 41 43 40 67 16 17 80 45 29 76 15 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.11 11 0.3 12 0.01 13 0.57 14 0.06 15 -0.15 16 0.23 17 0.06 18 -0.15 19 -0.15 2 -0.57 20 0.42 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 3 -0.57 38 0.27 4 -0.66 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 6 -0.57 7 0.18 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 3 5 6 12 cation 5 5 6 12 15 16 rings 6 15 16 18 19 21 22 rings 6 23 24 25 26 27 28 rings 6 4 7 8 9 10 11 rings 28 1 1 0 0 0 0 0 1 2