65882980 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 12 11 34 35 12 13 36 14 20 6 7 11 22 8 12 23 9 24 25 10 26 27 10 28 29 30 31 32 33 14 15 16 17 37 18 19 18 38 39 21 40 21 41 42 2 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 2 2 1 1 1 1 2 1 1 2 1 1 1 1 5 6 7 11 22 3 1 6 5 8 12 23 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 1.296 4.4785 -0.1199 -2.4023 3.5019 2.2421 4.7182 2.4786 4.9384 3.6906 3.2984 1.0968 -1.4131 -2.5391 -1.5179 -3.8053 -2.7683 -3.9111 -4.9391 -3.5219 -4.8014 3.7285 1.9774 5.6329 4.5828 2.6224 1.5937 5.2121 5.7789 3.4905 3.8618 2.442 3.0931 4.6581 4.3065 -0.1058 -0.6845 -2.8558 -4.8852 -5.9363 -3.3524 -5.6672 1.6116 1.976 -0.0964 -1.5203 0.3865 -0.4183 -0.5408 -1.3092 -1.411 -2.2159 1.186 0.4978 0.4557 -0.2791 1.7458 0.3163 2.326 1.614 -0.4226 -2.2002 -1.7019 1.0912 -1.0569 0.0379 -1.1893 -0.6883 -1.9273 -0.777 -2.0921 -2.9411 -2.7896 1.8625 0.5103 2.6365 2.5356 -1.0396 2.3641 3.3285 2.0775 -0.005 -3.1944 -2.2872 0.8603 -1.9031 0.0762 -0.6299 -0.3054 0.0693 -0.4617 1.2935 0.7715 1.1134 -1.5965 0.3863 0.235 -0.1262 0.7603 0.0524 0.9338 0.5811 -0.3114 -0.9683 -0.8305 0.5083 -0.7849 -0.6343 -1.3372 2.188 1.4899 1.6238 0.5966 0.3151 2.0312 -1.5113 -2.4347 -1.1479 -2.7372 -0.3061 1.0574 1.3416 0.7208 -0.192 -1.3685 -1.1168 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03ED4B6400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.2617 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410572842790468411 10595046 47 18409451418519226932 10616163 171 18343864398713313343 11046707 91 18272365374035867299 11578080 2 18118373264002079612 12107183 9 17689996739271101442 12236239 1 18335421244417053290 12553582 1 18129939100371749191 12616971 3 18260556580040184304 12633257 1 17989494004746997633 12714826 92 17704071802593252289 12788726 201 18272097101778107731 13167823 11 18408885113906320434 13675066 3 14908184148681435353 13726171 33 17844834618144826696 13862211 1 18130216152017539183 14386348 63 16487257659937202678 15250474 111 18410285904536924263 15537594 2 18340214097708411843 15842332 3 18337119964360447336 16752209 62 18273490169946554903 17804303 29 18060415824721928017 17818456 19 17981326690404943680 17834072 33 18407759231337329634 17857418 61 18411128121853385554 1813 80 17824828828558438462 18186145 218 15936416632494318032 18681886 176 18343300362897686794 18915474 69 18409728469579369774 200 152 18260828189550635235 20281475 54 18410568461907924154 20511986 3 18335969909594325124 20612939 158 17894634755825849612 20645477 70 17240483606967557546 21033648 29 15140960673018609262 21054139 6 18335699464452651562 21065201 7 17560528287449350860 21267235 1 18342740741301404667 21709351 56 18040996185811451406 21728266 224 18271796904770129463 22646028 1 18409163290416557162 2297311 6 17917999377515195223 23402539 116 18060126627710484757 23522609 53 18196401245571826825 23557571 272 17561089047080357448 23559900 14 18129929170217509025 23598291 2 18334296431290040892 25147074 1 18409737235444279184 3004659 81 18409164394444932150 312423 11 18408046203692857186 335352 9 18272645737201851173 338550 245 18342176609947589054 3411729 13 17488165192815330152 34797466 226 17203054083875335528 4214541 1 18343016653725495169 474 4 17677624210239754516 495365 180 14562793465837035016 5104073 3 18131629002171609515 5281201 14 17240478074923145022 559249 180 18267015068661151419 573450 72 18341890749465598043 602551 16 17917987270029183850 6034566 193 16302357364003685532 633830 44 17240767237706952361 67856867 119 18408880772243153280 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.36 11.84 2.44 1.28 1.92 0.01 -0.31 -3.22 -2.01 -0.74 0.04 1.22 0.24 -3.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 883.548 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 34 30 41 55 26 15 38 9 19 60 65 18 7 14 44 57 21 6 43 36 11 58 12 8 37 24 51 42 2 45 46 25 23 17 28 13 64 3 49 39 22 53 16 54 62 5 29 4 31 59 50 33 47 20 63 40 52 10 32 61 35 27 48 56 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.57 11 0.27 12 0.57 13 0.12 14 0.31 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.99 20 0.16 21 -0.15 3 -0.55 34 0.36 35 0.36 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 6 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 13 14 15 16 17 18 rings 6 4 14 16 19 20 21 rings 6 5 6 7 8 9 10 rings 21 2 0 2 0 0 0 0 1 3