661303 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 35 8 7 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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 15 16 16 16 17 17 18 18 19 20 19 13 5 6 10 12 15 33 7 21 22 8 23 24 9 25 26 9 27 28 29 30 11 31 32 12 13 16 14 15 17 18 34 35 36 19 37 20 38 20 39 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 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 36 37 38 39 4.7849 -0.2745 -2.6046 1.5072 -2.5618 -3.9886 -3.229 -4.7025 -4.661 -1.9216 -0.4804 0.1829 0.2656 1.6883 2.2694 -0.4436 2.4323 3.611 3.7686 4.3572 -1.5363 -3.0598 -4.5508 -3.9929 -2.65 -3.2259 -5.7438 -4.2276 -5.2809 -5.084 -2.4624 -1.9445 1.9406 -1.2801 -0.7946 0.2855 1.976 4.0847 5.3979 -2.9727 -1.1512 -0.0778 2.1304 -0.1094 -0.1245 -1.3735 -1.3888 -1.5061 1.1125 1.1465 2.1998 -0.1525 -0.1942 0.9663 3.5577 -1.3708 0.9345 -1.3879 -0.2383 -0.1116 0.7744 0.7605 -0.1269 -2.2548 -1.3516 -1.3786 -2.2711 -0.7183 -2.4662 2.0081 1.1084 2.9598 3.7428 3.6687 4.352 -2.2689 1.8223 -0.2378 0.1572 1.1314 0.426 -0.3975 -1.0428 0.9182 -1.5872 0.4378 -1.0816 0.9322 0.5148 -0.014 0.669 0.2528 -0.2739 -0.2046 0.384 -0.669 -0.0138 -0.539 -1.4271 -1.4641 0.5918 2.015 -1.2829 -2.6829 0.7794 0.8855 -1.5267 -1.3967 0.609 2.0298 -0.7829 0.474 -1.2356 -0.0058 0.7929 -1.0809 -0.8532 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A173700000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.8818 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.618 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18339925904896103875 11045515 52 18186801365977322173 11578080 2 17988060236926278065 12236239 1 18130796693760930753 12403259 226 18339357453833719224 12422481 6 17630622127934793815 12553582 1 18412259549451586375 12633257 1 14907891730297151807 13583140 156 15266210320626914338 13911987 19 17826817011758888172 14251764 38 9365979241019542135 14576447 43 18341331188426138982 14767858 380 18262817262801007524 15196674 1 18335989666559879400 15342816 4 18272097114568109716 15375462 189 18201161047970503521 17349148 13 18113897139880875042 17357779 13 17967527982405381405 17492 89 18266179427118981346 1813 80 18271535251019874669 18186145 218 17313103046782994603 19141452 34 18056202371177780497 200 152 18335139774004413298 20281475 54 18272088266756118506 20291156 8 18343020008152975525 20645477 70 18187367687315975200 20671657 53 18411699915460889429 21267235 1 18337968821881425482 21478907 32 18337391517825294128 21634736 98 18126561464764351495 221357 26 18261102002996702125 221490 88 18046354290562589907 2255824 54 18124596650291660045 22646028 28 18272933847101154767 22950370 63 18411706491045315483 23402539 116 18409449146412909986 235170 7 16660642951156404718 23559900 14 18188216515442413576 23598288 3 18196370325336917117 23622692 118 18337388215665499438 2748010 2 17757852382542095792 314194 84 18340772636440406283 3323516 105 18115304621959333835 46194498 28 17386565915824229823 465052 167 18200600336339011679 5104073 3 18271812289253086602 5281201 14 17530965791053482014 57100710 210 18269834220917091910 602551 16 16271927163701770655 7164475 11 18335985255781642228 76465 3 18340483374988447286 7808743 9 9510871783826311054 7970288 3 18411417297818052595 9709674 26 18263094244957121754 9981440 41 16973914992836869785 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 401.7 9.71 3.04 1.11 0.4 1.45 0.16 -8.68 1.25 -1.29 0.29 0.93 -0.28 -1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 844.35 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 230.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 5 10 11 8 12 1 3 6 4 9 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.11 10 0.41 11 -0.12 12 -0.04 13 0.47 14 0.09 15 0.1 16 0.14 17 -0.15 18 -0.15 19 0.11 2 -0.57 20 -0.15 3 -0.81 33 0.4 37 0.15 38 0.15 39 0.15 4 -0.6 5 0.27 6 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 6 14 15 17 18 19 20 rings 6 3 5 6 7 8 9 rings 6 4 11 12 13 14 15 rings 20 0 0 0 0 0 0 0 1 9