436210 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 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 6 7 25 3 4 8 14 5 15 16 6 17 18 7 19 20 21 22 23 24 9 10 11 26 12 27 13 28 13 29 30 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 2 1 1 1 1 2 3 4 8 14 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 3.5831 0.473 1.0071 1.1275 2.5083 2.4626 3.4044 -1.0451 -1.6235 -1.8402 -3.0125 -3.2293 -3.8154 0.6916 0.49 0.7334 0.4739 1.2597 2.7882 2.7115 2.736 2.3427 3.0646 4.396 4.4171 -1.0255 -1.3958 -3.4692 -3.8546 -4.8969 0.6663 -0.117 -1.2562 1.2486 -1.2771 1.4322 -0.7821 -0.0485 0.752 -0.7866 0.815 -0.7237 0.0772 -0.3723 -1.2626 -2.209 2.053 1.4186 -2.3099 -0.7 2.4918 1.2265 -1.129 -1.2254 0.9073 1.3221 -1.416 1.4348 -1.299 0.1252 0.1805 0.2595 -0.625 -0.0144 -0.9077 0.7136 0.2219 0.1386 -0.8411 1.0089 -0.9514 0.8985 -0.0817 1.3064 -1.5944 -0.1503 0.3502 -1.0906 -1.1532 -1.8199 0.6388 1.7845 1.2045 0.0681 0.7167 -1.5453 1.775 -1.7176 1.575 -0.1685 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006A7F200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.4001 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18202001023435693134 10465860 250 18187638056024294546 10608611 8 18335134293484089117 11471102 20 18272368668043765556 11578080 2 14564196562843484671 11615757 297 17846782922541185515 12236239 1 16486973990153010815 124424 183 18187638077240674522 12932764 1 18260269637670391107 13296908 3 18334579031384665730 13581323 91 16805320002748255689 14144814 61 17489871531064484466 14251717 144 18131628971943515254 15219456 202 18408885144007787313 15309172 13 18131634495181858535 15653759 3 18040435498899638985 15775835 57 17703224117540518372 16945 1 18060421304957662238 17844478 74 18334581239235291141 18175812 5 18334575762983027983 18186145 218 18335987471509681739 190213 19 16415480449843489791 19049666 15 18190458251372043325 19422 9 16343706508325599031 200 152 17917422138559001615 20201158 50 18410013208488619275 20279233 1 18334576841083259019 204376 136 17987228027367788832 20606313 2 18343580733471618932 20645464 45 18260546732175728379 20645477 70 18200589202997569718 20715346 28 18335702766633129449 21639500 275 17917137403296243256 21730867 7 18342460356739647246 23402539 116 18040703788838506023 23557571 272 18040435481952067021 23559900 14 17968093067521998774 3248919 1 16917353636111666351 474 4 16628815487288855440 53812653 166 18187081724130199091 57812782 119 18333729121828633083 581208 293 18060134345286648030 6333449 129 18113897161234372359 69090 78 18410569613460696047 77492 1 16559031588480624797 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 262.55 6.67 1.41 1.03 0.45 0.09 0.03 -0.07 -0.25 -0.8 0.04 0.32 -0.07 1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 540.138 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 147 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 13 12 7 11 6 2 4 9 8 3 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.9 10 -0.15 11 -0.15 12 -0.15 13 -0.15 2 0.14 25 0.36 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 6 0.27 7 0.27 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 6 8 9 10 11 12 13 rings 7 1 2 3 4 5 6 7 rings 13 1 0 1 0 0 0 0 1 1