21157215 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 16 16 8 7 7 7 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 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 12 13 13 14 14 15 16 17 17 17 15 16 11 12 5 8 11 12 27 11 30 31 8 9 10 18 19 20 21 22 23 24 25 26 13 14 16 15 28 17 29 32 33 34 1 1 2 2 1 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 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 -4.5012 3.8314 -0.1833 1.7391 0.3699 1.4231 3.0981 2.3722 3.8145 2.1058 2.2697 -0.5263 -1.9409 -2.4274 -3.8024 -2.9628 -4.6794 3.8536 3.0927 1.6323 4.3525 4.5438 3.105 1.7297 2.5908 1.2535 0.1029 -1.8104 -2.8893 1.727 0.4731 -5.3609 -5.276 -4.0919 -0.5618 -2.1333 -1.2916 -0.4008 -0.1521 -2.2798 1.6561 0.5393 2.6139 2.4306 -1.5639 -0.6406 -0.3483 0.7647 0.7705 -1.1509 1.7482 1.2163 0.0039 0.9686 3.3892 2.0739 3.1075 1.819 3.3024 2.7921 0.3477 1.5329 -2.0569 -3.1347 -1.9734 2.2255 1.2636 2.5399 -0.3911 0.446 -1.6577 0.1096 0.2703 1.5025 -0.0163 -0.7749 -0.971 0.8521 0.6849 -0.6712 -0.4012 0.3437 0.4266 -0.8588 1.1066 0.6464 -1.4032 -1.4634 -0.4156 -1.5838 -1.6438 1.6776 1.3057 0.2667 1.1115 0.7933 -1.4446 1.9563 1.6826 0.3944 1.8867 1.5836 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0142D55F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.5735 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.454 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18113333137565923016 10465860 228 18407760356808853660 10498660 4 17917717911350615057 10980938 120 18409725188124258796 12251169 10 18268426845959944979 12633257 1 18270121180678120801 12644460 14 18113613487292363832 12916754 54 18336257977672947919 13533116 47 18408599275907696187 13583140 156 17897170113876130065 14252887 29 16298107583504633261 14739800 52 17845074324891242056 14787075 74 17688026835604938231 14957384 54 17972875857298800873 15342168 16 17750798946387376308 15375462 189 17969779666455637074 15527383 91 17968661501610392002 15669948 3 17917422185788123295 15775835 57 18341336677136114181 15842332 3 18270947029510960863 17041 49 18341609257351235578 17834072 32 18202009785649609729 1813 80 18195526983424657750 18186145 218 18040995120485709243 18785283 64 17894633686537332672 19050596 39 18409730634422183243 19422 9 18413384341420598319 201361 129 18409166640601811216 20233049 118 17489585666868808384 204376 136 17750796738742277260 20559304 39 18342451522039418210 20645476 183 18131068285464310855 20645477 70 18335410262423593791 20671657 1 18342167908184889928 21041028 32 18264480681817026084 21501502 16 18342453751275176847 21503847 285 18337113371485128744 21524375 3 18265891548366365044 21864079 5 17846215587832700577 2255824 54 18334009476225503234 22854114 111 18407759244053595336 23048698 100 18408317783444836359 23532345 12 18130500834284877707 23557571 272 14979657936657973175 23559900 14 17749387066061899887 23598291 2 18342164587980147463 25 1 18336829813924202020 2637199 183 18200887278191567252 298252 57 17916594287849701382 312423 11 18342452660316742415 474 4 18116152353634826548 5104073 3 18412830183692175803 6049 1 17313936424957138302 633830 44 18336836389186745332 7097593 13 18193267486681275595 7364860 26 18411412917372533358 7615 1 18200292395251174375 84936 182 18269834375589149256 88987 49 16916488363352335518 9981440 41 17763730388815335016 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 336.74 9.15 2.77 1.2 6 0.75 0.04 2.57 -0.76 -3.48 -0.5 -0.05 -0.14 -2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 654.196 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 207 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 54 15 23 50 40 37 28 55 36 48 33 31 41 43 46 39 38 26 52 58 29 51 35 56 42 24 20 47 17 32 45 49 44 16 19 25 18 53 7 27 6 12 21 59 5 22 10 9 57 30 14 34 4 3 2 13 8 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.08 11 0.5 12 0.72 13 -0.09 14 -0.15 15 -0.14 16 -0.11 17 0.18 2 -0.38 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.37 4 -0.36 5 -0.43 6 -0.8 8 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 3 7 9 10 hydrophobe 5 1 13 14 15 16 rings 17 0 0 0 0 0 0 0 1 4