21770498 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 60 61 62 63 64 65 66 67 68 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 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 22 22 22 23 23 24 24 25 25 26 26 26 27 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 32 10 21 10 24 12 24 13 25 14 25 21 8 10 12 14 9 16 33 11 18 21 13 13 17 34 15 35 36 20 37 19 20 38 19 39 40 22 26 27 23 41 42 43 44 28 23 45 46 47 48 29 30 31 32 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 1 1 1 1 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 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 7 8 10 12 14 1 1 8 7 16 9 33 2 1 9 8 11 18 21 1 1 10 1 2 7 13 1 1 11 9 17 13 34 2 1 12 3 7 15 35 3 1 13 4 11 10 36 2 1 14 5 7 20 37 1 1 15 12 19 20 38 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 60 61 62 63 64 65 66 67 68 -0.3345 1.267 3.0859 -0.3868 0.7321 -1.7579 0.9644 -0.0933 -1.4838 0.3022 -1.8917 2.1738 -0.8352 1.6597 2.7473 0.4116 -3.3854 -2.5349 1.8709 2.5677 -1.2373 -4.3099 -3.9753 2.4627 0.1925 -3.7093 -3.7437 3.1212 3.4674 2.2398 -0.8664 1.2793 -0.236 -1.8295 1.9244 -1.2962 2.31 3.8044 -0.2236 0.3396 -2.3399 -2.4547 2.298 1.8842 -4.2334 -5.3591 -4.6501 -4.1589 -3.1813 -4.7796 -3.4728 -3.1344 -3.5988 -4.7943 2.9489 3.7645 3.6515 3.0889 4.4342 1.62 3.1908 1.743 -1.6068 -1.4053 -0.4082 1.9876 1.8509 0.8431 -1.4564 0.1654 -0.8155 2.203 1.9604 -3.0344 -0.3046 -0.7774 -0.9498 -0.1867 0.4349 -1.2479 0.8519 0.9956 -1.0402 -1.996 0.5369 -1.4583 -1.827 0.4634 -1.9349 0.0497 -1.3565 -0.6428 2.8055 -0.2623 2.0126 1.1918 0.1583 -1.9926 3.6894 3.7648 0.009 1.1386 -2.2972 0.7906 1.4095 -1.3163 -2.1712 -2.9049 -2.5024 -0.8753 -2.8278 -1.3483 0.7377 0.0774 -1.6253 -2.0874 0.1248 -0.1983 -1.3233 2.4246 2.6407 2.1112 2.2604 0.7356 1.1362 0.3454 -0.3525 -2.6684 -2.5155 -1.8644 3.0984 4.3031 4.3455 3.2517 4.2058 4.5681 1.4059 2.0833 0.8055 1.0102 -1.1712 0.6128 -0.2759 -1.3376 -0.631 1.0887 -0.0062 -0.2069 1.061 -0.7238 -1.6175 -2.1417 0.4784 -1.635 -2.6148 -1.8112 0.5045 -0.6671 -1.1466 2.0907 -0.1513 1.7599 0.7699 -2.777 2.9276 2.7803 -0.8292 0.3651 -2.092 -0.8402 -0.0185 2.0508 0.0532 -1.688 -3.0177 -1.5319 -1.9089 -2.5624 -2.7559 -3.6017 -1.52 -0.3464 -1.9682 -0.3521 2.6361 1.9921 1.6728 1.5808 -0.1147 1.0676 -2.846 -3.5215 2.4663 3.9383 2.9934 2.1859 2.9317 3.7478 -1.3726 -0.0995 -1.5786 1.0243 -0.4584 0.9703 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014C310200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 151.9293 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.405 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16617609998907317712 10863032 1 18191610694245626750 10948715 1 17533245130339731382 11578080 2 16701472276303331177 12156800 1 17470164756774872358 12553582 1 18342192063149768421 12654903 92 18201170892151616701 12788726 201 18193292796844280204 131258 43 17824550660670090826 13140716 1 18054528055502930145 13224815 77 18131635616584976127 133893 2 18118111696578028797 13583140 156 17095818714664978215 13965767 371 17769657495428955825 14142880 1 15764371761892789690 14856354 85 18190713437703970442 15219462 58 17822299054176464601 15238133 3 17969496001583545405 1601671 61 18054248548201717441 16945 1 18192723447204529671 17492 54 18264790876849935061 17980427 23 18055889203648013737 18981168 100 15285907135056548747 19765921 60 17460337631178173804 20600515 1 18411407428013744706 20691752 17 18342175518993590851 20905425 154 17617371123039439075 21033648 29 17487618525140716289 21330990 113 17631999897719090714 22149856 69 17417540237434270415 23419403 2 16665937121572409704 23559900 14 17417810587321330738 238 59 17766563825863560605 2748010 2 17418373631548086231 3052486 1 18266734684854196541 3380486 77 18191280785223516075 35225 105 17254513177658837184 394222 165 17762601190056993297 469060 322 14545023210611946297 484985 159 16745312854256473762 57527306 92 16961604482373329709 5845 1 15725013299956876378 5895379 119 18202003222422480233 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 623.33 5.89 3.31 2.81 4.08 2.7 -0.7 -0.7 -0.44 0.35 0.76 -3.07 -0.93 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1397.029 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.43 10 0.56 12 0.28 13 0.28 14 0.42 15 0.14 2 -0.56 20 -0.28 21 0.66 24 0.56 25 0.56 28 -0.3 3 -0.56 4 -0.56 5 -0.56 55 0.15 56 0.15 6 -0.57 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 17 26 27 hydrophobe 3 24 29 30 hydrophobe 3 25 31 32 hydrophobe 6 2 3 7 10 12 24 rings 6 9 11 17 18 22 23 rings 7 4 5 7 10 13 14 25 rings 8 1 7 8 9 10 11 13 21 rings 8 7 8 12 14 15 16 19 20 rings 32 9 8 1 0 0 0 0 1 1