69981325 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 8 8 8 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 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 16 17 9 29 15 30 16 31 6 7 9 6 8 10 18 14 19 20 12 13 11 11 21 22 16 23 15 24 25 26 27 17 17 28 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 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 -4.4295 3.5243 4.1215 -2.5984 -0.3383 -1.2229 -3.5311 1.0883 -3.0893 -0.8293 -2.2047 1.9271 1.6251 -4.1852 3.0005 3.3026 3.8393 -0.8726 -4.3051 -3.0003 -0.179 -2.5737 1.538 1.0039 -3.4313 -4.8438 -4.7869 4.9113 -4.5801 2.8035 3.585 -1.0048 2.5359 -1.9398 0.4984 -0.3498 0.7124 1.6471 -0.128 -0.7779 -1.6261 -1.8403 -1.1535 1.1118 1.6277 1.326 -0.9394 0.3004 1.7105 1.6379 2.5988 -2.4769 -2.8382 -2.1207 1.9215 1.6659 2.4944 0.7259 0.4673 -1.9458 3.1275 -2.7271 0.4315 0.6696 -0.878 0.0667 0.165 -0.0216 -0.134 0.0727 0.3419 0.4402 0.5286 -0.3635 0.4199 -1.5124 0.3311 -0.4525 -0.105 -0.2721 0.6435 -0.0057 0.6242 0.7503 -0.6714 0.7942 -2.3061 -1.6281 -1.6641 -0.1743 0.6259 0.9456 -1.0736 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042BD48D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.5606 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18113890534010605957 10608611 8 18410854395092589888 10646746 165 18261108577863819972 10922523 26 18409452513419252798 1100329 8 16752405683396583240 11405975 8 18410293575379403833 11471102 20 18343017753590498780 11543360 7 17417796362421490053 12173636 292 18261386720483927629 12403259 415 18334860502499120693 12500047 106 18261109660137666822 12507560 40 18410575106185505148 12916754 54 18272096010772356107 13081056 2 18409732872042024593 13134695 92 17417521428859410272 13296908 3 18412547612823583619 13544592 145 18336548201128548110 14178342 30 17531242928366671770 14866123 147 16902162496190562914 15196674 1 18410577279396661473 15219456 202 18412545431101490584 15442244 35 18271253703329341656 15536298 74 18413110580141516498 17804303 29 18337117769626806230 18186145 218 18337110072987266041 19026448 4 18409167714127266453 19433438 15 16702306711308525609 200 152 17418088785111413479 20510252 161 18410857689833568769 20645477 56 18334859441599916105 20645477 70 18060425707315270590 20681677 76 18412822520853418429 21065201 7 17967532376177874659 221490 88 18340216279562393114 22943178 12 18410294735004853146 23402539 116 18409439272013941420 23402655 69 18272367551220568884 23557571 272 18186801413037144509 23559900 14 18341611474108436626 25 1 18192711151040189237 2748010 2 18410016558526017955 3004659 81 18043543720590505318 335352 9 18267026042075466718 3545911 37 18340209686571134064 4028521 119 18334569114843327597 4214541 1 18410295800182986323 495365 180 17987782073489833184 5104073 3 18409451383800611345 5281201 14 18411143536575251164 6049 1 18336281122671223490 633830 44 18341605967728209309 69090 78 18342739658605798607 7364860 26 18272375304216559362 77779 3 18412831295571720563 93112 12 18411983533399252022 9709674 26 18338802315750699282 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 332.24 8.69 2.22 0.88 0.38 0.31 0.19 1.58 1.44 -0.21 -0.06 0.24 0.13 1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 720.369 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 183.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 0.08 16 0.08 17 -0.15 18 0.15 2 -0.53 21 0.15 22 0.15 23 0.15 24 0.15 28 0.15 29 0.45 3 -0.53 30 0.45 31 0.45 4 -0.14 6 -0.15 7 0.14 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 14 hydrophobe 1 2 donor 1 3 donor 6 4 5 6 9 10 11 rings 6 8 12 13 15 16 17 rings 17 0 0 0 0 0 0 0 1 25