67828449 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 8 8 7 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 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 6 8 19 9 11 13 21 6 7 9 8 15 16 22 23 12 13 14 12 17 24 25 26 18 27 19 28 20 29 18 30 31 20 32 33 34 35 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 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 -2.0656 -6.7436 0.8957 5.6405 -2.2067 -1.4202 -3.4267 -3.5406 -0.0411 4.5469 2.2201 3.1966 5.5905 4.9209 -4.5276 -4.7139 2.5941 3.9445 -5.6988 -5.7885 6.6234 0.0948 0.0789 2.8994 5.3522 6.5738 5.9689 -4.4688 -4.7911 1.8934 4.2369 -6.7061 6.3938 7.6183 6.616 0.7033 -1.2456 0.3279 -2.0083 0.4707 0.8337 0.0503 0.1052 1.3388 0.0062 0.6326 -0.3042 -0.9952 1.2535 -0.4143 -0.2871 1.8799 2.1903 -0.8064 -0.7429 -2.9887 2.2368 1.5971 -1.2749 -1.4397 -0.5167 1.5088 -0.4679 -0.2401 2.6582 3.1614 -1.0511 -3.482 -2.5349 -3.7402 -1.5972 1.2703 -0.2115 0.4047 0.9677 -0.0186 0.4584 -0.9341 0.1564 -0.2294 -0.0519 -0.3908 -0.5923 0.2709 1.2104 -1.5983 0.4484 0.6096 0.5557 -0.8306 0.1019 -0.4607 1.2168 -0.7801 -1.5669 -0.6806 0.4036 2.2937 -2.6802 0.7297 0.9987 -1.3246 -0.8475 0.0605 0.896 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040AFAE100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.3856 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.519 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 17346598624746254809 12107183 9 16912875170880832115 12236239 1 17489872678327440405 12523318 42 13829553393700108269 12596602 18 12607401087583832990 12616971 3 17632574963427361029 13073987 5 18342738499239013568 13533116 47 18343020012854163912 13668630 136 18114183025198609602 13685833 64 18410293597450371402 13782708 43 18187361000379371526 13862211 1 18342454803737583654 13911852 28 18196932167985536350 13955234 65 18270956968788165344 14123256 34 18341054004660113094 1420 363 18186802508607024769 14251764 18 17775564256661149748 14341114 328 17060062579049146973 14528608 73 13406797735482628508 14848160 23 18260265261130046623 14849402 71 17131258191132796344 155225 6 11022948792054390770 17844677 252 18412265034046280389 17857418 61 17917706911564206484 17870717 6 17022903445812299019 1813 80 18200888343154163556 18222031 100 17022903458454855108 19377110 9 17346311614141983192 19489759 90 16370716054949698301 200 152 18343580759236414285 20028762 73 17988921146420855390 20621476 21 17822020843180070931 20645477 70 18409445878412153140 21033650 10 16081930313203123972 21150785 3 16877950451424884678 21267235 1 18202008699217439084 21344244 181 18041286525284910762 21365058 113 17749398057205283196 21682296 61 18409731724932660079 220451 1 17988364883066316541 22061861 79 18259700099115604086 22849339 104 15792028808289099931 2297311 6 17168144542480040437 2303208 19 18040999557181456411 23081809 10 18201723967780285769 23522609 53 18054260750003728488 23559900 14 17458348571562199764 23569914 152 17326576265023572607 239999 70 17895191147433255784 270888 7 9150588207794241058 29717793 49 17095244713802720788 33532 11 18410857689844501187 34797466 226 17023191564861070844 351380 3 18201999927923776638 46194498 28 17676204702268769428 465052 167 18341897372975263502 5104073 3 17704072906067661976 531348 171 18342730789967474037 5364581 5 13253923871892370747 542803 24 16630530669382808525 559249 180 18201435827436013117 5718773 13 18190737541129045458 5758199 1 17702939392176164872 59755656 215 17386001762874153778 8863177 126 18335425698741809738 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.03 18.28 2.05 1.21 0.71 0.77 0.2 11.94 -1.78 5.04 -0.38 -1.94 0.07 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 879.093 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 90 105 91 12 131 111 58 83 66 47 104 123 94 59 40 25 55 72 17 74 22 50 38 49 92 99 53 107 20 109 31 73 36 51 41 81 2 106 134 84 101 43 119 110 93 122 6 56 29 30 3 108 45 89 26 24 127 76 11 16 23 79 75 33 117 85 87 86 129 27 100 126 48 102 13 120 121 46 78 44 96 18 112 98 68 28 61 135 113 57 62 116 70 124 19 10 67 42 60 97 82 8 80 5 54 130 32 69 35 52 118 63 7 15 103 95 128 64 77 65 9 132 4 71 114 39 125 34 14 133 37 21 115 88 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 -0.14 11 0.08 12 -0.15 13 0.42 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.19 2 -0.19 20 -0.15 21 0.28 24 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 4 -0.56 5 -0.57 6 0.2 7 0.23 8 0.04 9 0.46 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 6 7 8 rings 6 10 11 12 14 17 18 rings 6 7 8 15 16 19 20 rings 21 0 0 0 0 0 0 0 1 1