46266376 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 8 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 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 28 28 28 29 29 30 30 31 32 32 33 33 35 35 35 36 36 36 12 13 34 36 31 9 11 12 14 15 13 25 45 20 31 51 10 13 37 16 38 39 15 18 14 17 19 40 41 42 20 21 22 43 23 44 26 24 46 23 47 48 27 28 29 30 27 49 50 52 53 54 32 55 33 56 35 34 57 34 58 59 60 61 62 63 64 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 9 5 10 13 37 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 60 61 62 63 64 1.1977 -1.8575 -6.4943 0.0174 0.7293 2.5755 -2.0133 0.7063 -0.2215 0.4085 1.0547 1.3387 -1.4504 2.2771 1.9873 1.6401 2.8872 0.4879 2.3424 2.101 4.2775 0.8482 1.7768 4.8817 -3.1527 2.7051 4.0955 6.3682 -3.5814 -3.847 -0.2188 -4.7042 -4.9698 -5.3983 -1.6382 -7.1565 -0.6267 0.6635 -0.3421 1.4148 1.9788 2.4684 -0.2405 3.0646 -1.5666 4.8931 0.4032 2.0588 2.1718 4.5557 0.3108 6.7164 6.8418 6.7088 -3.0488 -3.5745 -5.0332 -5.462 -2.3199 -1.7445 -1.8934 -7.5673 -6.5071 -8.0043 -0.1611 0.8348 -1.5855 -4.5429 1.8165 0.8976 1.3141 -2.2893 2.2943 2.4088 2.6388 0.5768 1.3829 0.1313 2.1608 3.3055 -1.2171 3.9093 2.9551 -2.3692 -1.3208 4.6912 4.2149 -2.5766 0.5767 -3.6251 -3.7288 -2.6888 0.623 -0.1961 -3.3399 -0.1037 -0.9229 -0.8767 -2.8331 -2.3545 3.2813 1.4311 2.8242 4.3032 3.4154 2.8858 4.3633 2.5895 1.8483 -0.4241 5.6725 4.8207 -4.5643 -4.7124 -1.3559 -2.6542 -1.8735 -3.6261 1.2208 -0.2844 -0.0641 -1.5036 -3.6627 -2.0875 -2.3919 -1.7169 -3.142 -2.8525 -1.8283 -2.6913 1.1798 0.1504 -0.685 1.2417 -0.3994 0.2045 -1.6824 -3.0754 0.4282 -0.8602 -1.6708 0.2419 1.3554 -3.1302 0.1827 0.62 2.4551 0.1652 0.142 1.7189 2.6366 0.0838 0.0018 0.1073 0.0666 0.0392 1.3284 -0.929 0.1934 1.7243 -0.5331 0.7934 0.2476 0.1768 -1.4701 -3.497 -3.7615 -2.7404 -4.1654 -2.5517 -0.0382 3.1817 0.3416 0.1493 1.8567 3.4924 0.0894 0.0194 0.2671 -0.9979 0.5966 0.4921 2.0636 -1.9711 2.7591 -1.3059 0.4549 1.0398 -0.7187 -0.6134 -0.2205 0.6586 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C1F80800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 132.2217 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.927 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18341620274781801894 10794284 68 17631192805104379048 11093857 51 18043824301221793774 12677640 9 18199188374725883105 12788726 201 18127703634550545926 13402501 40 18261674766402489251 13533116 47 18340490084106905731 150020 26 18116736151623227659 15297060 5 17688045509811758356 15324884 4 17898818397021606725 19315092 285 18059576931983934779 1979834 28 18117555348331914473 20775530 9 18189054205362724123 21133410 38 17912638309744434735 23559900 14 18259702311878615829 24204213 148 17620467348147974687 244849 19 18192404486360655517 3552219 110 18267039275766673308 3737641 26 17982454793577690126 4616759 239 17260156932496144066 469060 322 17826814546220182530 5309563 4 18340485569611221339 57527358 35 14546180004709647296 57816373 69 18273498966514714791 581034 39 17543354208018747152 86090 222 18113898290695279811 9961470 85 18195240247192286835 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 697.46 11.11 6.56 2.4 14.41 1.5 1.35 -14 -3.41 -6.16 -2.12 -0.15 3.91 1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1512.503 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 378.6 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 1 69 39 8 71 51 22 73 72 66 30 4 41 64 74 61 54 75 58 59 11 18 43 25 45 38 48 63 70 12 17 60 56 46 13 6 50 44 40 31 52 15 14 33 9 21 53 49 37 42 10 29 76 3 57 68 26 47 77 65 20 34 7 35 62 24 36 28 67 27 23 19 32 5 55 2 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.57 11 0.12 12 0.63 13 0.57 14 0.36 15 0.18 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 0.12 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.36 30 -0.15 31 0.57 32 -0.15 33 -0.15 34 0.08 35 0.06 36 0.28 4 -0.57 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.63 7 -0.55 8 -0.55 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 11 15 18 19 22 23 rings 6 17 20 21 24 26 27 rings 6 25 29 30 32 33 34 rings 6 5 6 11 12 14 15 rings 36 1 0 1 0 0 0 0 1 16