57475901 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 16 9 9 9 8 8 8 7 7 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 8 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 5 6 7 19 19 19 19 12 10 12 13 12 15 16 11 20 21 14 22 23 15 24 17 25 26 27 18 28 29 30 31 32 33 34 35 1 2 2 1 1 1 1 1 1 2 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 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 -1.8275 -2.99 -1.9651 -3.8604 -0.4816 -1.5542 -2.5184 1.6673 1.1973 1.5592 2.3951 0.7396 2.7352 1.9685 2.4375 0.4944 2.8218 -0.1267 -2.6921 1.8986 0.5071 2.2873 3.4544 3.5666 2.0624 0.9156 2.9415 1.2024 -0.2814 3.8764 2.7376 2.4975 -0.7871 -0.7054 0.6482 -0.3475 0.9025 2.1882 1.2493 -0.1219 -0.0977 -1.5371 -0.1361 -1.8853 1.2183 2.2686 -0.6893 -0.9924 2.3919 -2.0999 -2.8107 3.4052 -3.9574 1.0514 1.1122 1.5152 3.2346 1.9901 -0.6875 1.4292 2.6912 -3.0222 -3.2003 -2.2704 3.1118 4.3979 3.4798 -3.5861 -4.6052 -4.5641 -0.4759 1.473 0.0373 -0.4972 0.3981 -1.8769 -0.0207 -0.747 0.4256 -1.3994 -0.6648 0.041 -0.8682 0.7979 -0.1256 1.291 1.5439 0.5081 0.1596 -2.4357 -1.42 -1.1712 -0.714 -1.4737 1.3113 0.8552 0.091 2.0313 1.8433 1.5363 1.0903 2.5866 -0.2803 1.1731 0.0286 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036D033D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 6.6175 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.387 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17115230261403343078 116883 192 16679498166960419199 12035758 1 14305830546068618691 12788726 201 16889759468221258080 13132413 78 18195247707222886524 13140716 1 18410014338339136657 15852999 172 17901642063303680582 16945 1 18190183382065758983 18981168 100 18261383447407916861 20510252 161 17329438749041095616 20559304 39 18191871111055414615 21041028 32 17256252540513457467 21524375 3 18197499730343086164 2255824 54 18334299716797545702 2334 1 18263652920895636127 23419403 2 14466534860900000238 23557571 272 17545615903389265558 23598294 1 17110436949368661912 2748010 2 18187938321103272871 305870 269 18337665420954315252 3250762 1 18195539309838125362 350125 39 18262532501230218442 495365 180 18261381222831037869 568465 68 17825414919304696330 57003041 12 18198070372524854145 7364860 26 18342174436450809708 74978 22 18340486669027747583 81228 2 17538579003022685066 84936 182 18341896303027577960 9981440 41 17626929126438895352 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 345.47 4.97 4.28 1.36 1.25 2.36 0.03 -4.25 -0.7 -0.9 -1.38 0.44 -0.32 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 681.838 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.5 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 64 53 33 59 15 35 36 29 69 62 49 39 13 47 48 32 31 41 58 44 11 75 23 42 6 24 65 43 55 30 37 5 66 18 9 50 52 25 27 54 17 68 20 38 51 70 3 12 72 57 60 63 34 76 73 46 26 19 74 10 21 67 45 61 4 2 8 40 7 16 71 56 28 22 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 1.38 10 0.51 12 0.9 13 0.2 15 0.2 16 0.51 19 1.13 2 -0.34 24 0.15 27 0.15 3 -0.34 4 -0.34 5 -0.28 6 -0.65 7 -0.65 8 -0.76 9 -0.76 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 17 hydrophobe 1 6 acceptor 1 7 acceptor 3 8 9 12 cation 5 8 9 12 13 15 rings 19 0 0 0 0 0 0 0 1 1