801435 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 40 41 42 16 8 8 7 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 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 19 2 3 4 11 8 9 6 7 10 20 8 21 22 9 23 24 25 26 27 28 29 30 31 12 13 16 32 17 33 15 16 17 18 19 34 35 36 37 38 39 40 41 42 2 2 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 2 1 1 1 1 1 1 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 35 36 37 38 39 40 41 42 0.9163 1.0631 0.9346 2.0625 3.4671 3.1854 3.5267 1.9261 2.2623 4.7624 -0.5778 -1.0885 -1.2159 -2.9244 -4.1884 -2.2701 -2.3973 -5.3878 -4.0563 2.6449 4.0392 3.0704 3.6551 4.3992 1.0645 1.7975 2.38 1.4025 4.7076 4.948 5.6229 -0.5934 -0.8226 -4.4346 -2.6665 -2.8901 -5.2705 -6.3136 -5.5094 -3.2198 -4.9686 -3.8858 2.0271 2.8339 2.628 0.7532 -1.7913 -1.1229 -0.7308 -0.2633 0.123 -2.5978 1.1003 0.843 0.6467 -0.3523 -1.1331 0.1117 -0.0846 -0.4264 -2.5644 -2.4839 -0.4958 -1.8858 -1.2139 -0.0827 -0.9124 0.2303 0.8921 -0.5031 -3.3707 -3.0946 -1.9573 1.1922 0.8429 -1.2336 -0.0884 -0.4363 -0.3481 -0.9781 0.587 -3.0894 -3.1379 -2.571 0.1585 -1.0333 1.4744 0.1143 -0.0964 1.2557 -1.2036 1.1981 -1.2231 -0.0452 0.0036 -1.258 1.1465 -0.2391 -0.3698 -1.3803 1.0243 0.2897 0.1839 -0.321 1.5436 2.0346 -2.1793 -1.0486 1.0123 2.1666 -1.9927 -1.4829 0.7286 -1.0032 0.1764 -2.1589 2.1392 -1.4359 -2.3722 1.9264 1.3759 0.0933 -0.1086 -0.2907 -0.0133 1.2658 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C3A9B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.5112 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.389 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11405975 8 18341335591374025521 11578080 2 18338223878604800588 11640471 11 10737285791883084520 12251169 10 14836117754149944752 12363563 72 18410855421763814338 12553582 1 18260545576370966987 12596599 1 18201172008801324835 12633257 1 18272385165430147363 12824470 246 18335984160216503648 12892183 10 15625947469676709422 13533116 47 18197777907291640315 13675066 3 17489586783945121443 13955234 65 18123477343265092521 13965767 371 11887677243189031202 14251764 30 17967830331450957419 14252887 29 18341323470417322536 14341114 328 14764333968804713034 14957384 54 9438818566391647974 15342168 16 9655570807827452435 15342816 4 18341907264073845782 15422964 175 18058735688991748142 17349148 13 17131838681563439189 1798214 55 9367340453198244626 1813 80 18272098166703325668 18186145 218 13984653759578391551 193927 3 18272658930276059774 19784866 240 18410859824068440935 200 152 17894917274242489454 20281475 54 18408890633018183197 20291156 8 18411981330176208566 20361792 2 18411978027425518388 20388580 30 18408609166752849956 20645477 70 18262796410244096255 20671657 53 18409168809349390053 20832881 197 18410015408039155603 21033648 29 15410621315763574283 21475661 188 11166570230193597123 21713013 43 17822006488919313127 21731228 192 11959717262273368964 21731516 1 18412268302779610368 21756936 100 12821286955049126770 2255824 54 18264774448415300548 22646028 28 18342176652453682190 231179 274 10737285736333521630 23227448 37 7925327633592338051 23557571 272 18199182876471015130 23559900 14 18337104670245448737 27216 239 10663227052391502838 314173 41 18407761434465999191 3286 77 18410853278532766863 3323516 105 17967810587433159787 3421961 26 18341328976349046520 38570 142 14044590428138383762 4028521 119 12540704699432001678 4072396 5 16845583015505159207 463206 1 18186515484290735435 465052 167 18411990186815796855 5104073 3 17917159420111103315 5207 123 18411696561281387439 633830 44 16878495852326420701 7808743 9 9150301239037569582 7970288 3 18339644442979472654 94968 8 18261112997517016874 960060 61 17822293521868469887 9709674 26 18116715321205902027 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 378.14 9.16 2.69 1.4 3.7 0.36 0 -8.63 0.24 -1.46 -0.17 -0.41 0.33 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 763.568 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 222.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 26 18 21 31 23 12 22 13 8 10 16 36 24 4 17 6 34 14 35 37 32 28 27 29 9 19 15 7 33 20 2 3 5 25 30 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 1.45 11 -0.01 12 -0.15 13 -0.15 14 -0.14 15 0.14 16 -0.15 17 -0.15 2 -0.65 3 -0.65 32 0.15 33 0.15 35 0.15 36 0.15 4 -0.85 8 0.36 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 3 15 18 19 hydrophobe 6 11 12 13 14 16 17 rings 6 4 5 6 7 8 9 rings 19 0 0 0 0 0 0 0 1 1