65661414 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 17 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 13 14 15 16 16 17 18 18 19 19 12 14 15 20 10 9 10 21 13 27 28 10 11 12 14 15 13 22 16 17 18 19 17 23 24 20 25 20 26 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 2 1 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 -2.2933 1.8588 1.5997 5.814 -0.3664 0.2772 -4.4097 -2.0524 1.6914 -0.6498 -2.5599 -2.8819 -3.8965 2.4538 2.3217 -4.2187 -4.7259 3.8465 3.7144 4.4768 -0.0889 -1.9184 -4.8781 -5.7692 4.44 4.2052 -5.3788 -3.8091 -2.3687 1.7216 -1.1891 0.0826 -1.785 0.3312 2.2464 -0.3054 0.2679 -0.6568 0.7793 -1.0204 1.1492 0.9768 -0.5035 -0.6508 0.434 0.9141 -0.5661 0.1428 1.1167 1.3371 -1.1975 0.7125 1.4659 -1.1666 2.5147 2.7655 1.6998 1.9207 -1.8241 -0.0918 -0.6844 0.0988 -1.3574 -0.0685 0.0499 -0.2557 -0.7837 0.7955 -0.6348 0.9783 -0.9266 0.9444 0.2292 0.9304 -0.9743 -0.0458 0.6341 -1.463 1.6137 0.3538 1.6532 -1.7343 -1.2497 -1.984 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E9E9E600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.8021 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18410006658921871443 11089746 13 15339116862622545122 11471102 20 17632860824003218644 11796584 16 18187928340322398970 12107183 9 16809239594050314664 12236239 1 16225768527469744614 12403259 415 18343016714071542489 12500047 106 18259982673736045155 12507557 5 17561083643647417970 12553582 1 14129330832350323218 12596602 18 16154000135292342421 12670546 56 16370724854894329717 13134695 92 17561084683551833824 13583140 156 18412262869440597074 13675066 3 18410858793276133994 14386348 63 18341620325423941554 15042514 8 17750809925052077499 15375358 24 18343585135433276327 15653759 3 18335986453518082171 17349148 13 16200433567710635510 1813 80 14418135063325245086 18186145 218 17775847921396065087 18219364 16 17988369263927664043 192875 21 16200435788166283346 19489759 90 18259702307219339503 200 152 16128655241025444657 20279233 1 18342184370625873287 20645477 56 18409451384423102547 20645477 70 17775011146003498670 21033648 29 18343007904845874193 21065201 7 18187367635813628731 212916 134 18040986316087459305 231179 274 18272367568558531054 23402539 116 18334008393487134341 23493267 7 18259981569892293201 23536379 177 17749390352376350712 23557571 272 18334301967439634085 23559900 14 18188779331698220886 4072396 5 17917418784480011930 474 4 17060341846238587458 573450 72 17240482520166712715 57724786 102 17988087806173456520 602551 16 17968381255031459642 7471813 234 14764340548747001424 77492 1 16009035007553491407 9971528 1 16343990200206969696 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 375.81 10.65 1.8 1.42 3.72 0.39 -0.16 -2.64 -0.63 -2.86 -0.19 1.04 0 1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 810.605 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 6 4 1 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.54 11 -0.15 12 0.18 13 0.1 14 0.19 15 0.19 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.19 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.4 28 0.4 3 -0.19 4 -0.19 5 -0.57 6 -0.55 7 -0.9 8 0.09 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 6 8 11 12 13 16 17 rings 6 9 14 15 18 19 20 rings 20 0 0 0 0 0 0 0 1 2