646828 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 16 8 7 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 17 17 17 18 19 19 19 20 20 21 11 6 9 11 18 21 21 39 40 7 10 22 8 23 24 9 12 13 25 26 27 15 14 28 16 29 16 18 17 30 31 32 19 33 34 20 35 36 37 38 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 6 3 7 10 22 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 31 32 33 34 35 36 37 38 39 40 5.7692 -3.0215 -2.2471 4.0857 6.3642 -2.4454 -1.0817 -0.1517 -0.8535 -2.879 -3.2264 1.2341 -0.1728 1.9245 -4.6508 1.2256 -5.6342 3.3608 -7.0634 4.0965 5.367 -3.2106 -1.0579 -0.8306 -2.9746 -2.1459 -3.839 1.7387 -0.6789 -4.7592 -4.8827 1.7558 -5.5395 -5.4211 -7.3251 -7.2024 -7.7627 3.7699 6.1697 7.3424 0.8118 -1.9352 0.2477 -1.0909 -1.7106 1.713 2.2632 1.1738 0.0138 2.4033 -0.7325 1.2083 -1.1439 0.0524 -0.2556 -1.1152 -1.4099 0.0531 -0.9218 1.1841 -0.8092 1.879 2.3461 3.2307 3.4831 2.2439 2.0447 2.1208 -2.0609 0.2241 0.4718 -2.0215 -1.8945 -2.1728 -0.1825 -0.4636 -1.7594 2.1844 -2.6786 -1.4516 -0.2749 -0.194 0.0715 0.2024 0.3236 0.2812 0.7497 0.3197 -0.0197 -1.0173 -0.02 0.3162 -0.3671 -0.0462 0.1343 -0.3833 0.0168 -0.0636 0.1955 -0.3442 0.1193 1.0468 1.842 0.3051 -0.8598 -1.8162 -1.3897 0.6188 -0.6423 1.1129 -0.6439 -0.6689 -0.9625 0.7752 -0.5683 1.18 0.1099 -0.5929 0.5578 0.2491 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009DEAC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.1774 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.606 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18341602772958356768 10595046 47 18334297552793671124 10906281 52 18269578137950720995 11524674 6 16558751230433289215 11963148 33 18342452677313074143 12107183 9 17614557043603541018 12166972 35 18040437702460929716 12236239 1 18187366519401446500 12403259 415 18202555190297539232 12760667 363 18413107269128127515 13073987 5 18411978036574537744 13167823 11 18334856091804987130 13288520 33 18412545405627124861 13533116 47 18333729113877424602 13685833 64 18410578422538736707 13862211 1 18343300396761689503 14251752 14 18114173117367979469 15196674 1 18411419484488344160 15849732 13 12391515291422335851 16087824 20 18338517419109892909 17492 89 18196653995448545950 17844677 252 18408891715861911076 18006028 8 18201719574682525393 19141452 34 17703508904401387671 200 152 18411135844199036005 21150785 3 17821738247522578262 21236236 1 18341333314904604681 21267235 1 18411987948979326526 21304253 13 17988929985637422417 21792934 111 18272078401126913569 22182313 1 17845664633369224078 22224240 67 16271923826818234103 2297311 6 18202293489260257068 23035841 295 18411419522794981307 23402539 116 18412541011759536751 23522609 53 18124627325027670721 23557571 272 18272658925996741524 23559900 14 18337103587391723809 23622692 88 14620796020312558081 3004659 81 18259702307171977250 335352 9 18341612655477475503 34797466 226 17775012323468200132 350125 39 18412828001458950729 4214541 1 18409448042796329364 4325135 7 18336550503642676852 4463277 17 18413390960244568449 465052 167 18342181110645553295 474229 33 18342176669628309254 5104073 3 18271520914994040952 5486654 2 18339085985529453910 559249 180 18262512573093531586 59755656 215 18341335517463549430 7495541 125 18060416945666259336 9709674 26 18339370682306753310 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 415.21 14.82 2.15 0.73 0.51 0.73 -0.04 -6.86 0.33 -0.94 -0.06 -0.1 0.2 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 881.427 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 236.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 24 7 22 15 6 12 19 18 17 4 9 23 5 14 21 8 13 16 20 11 2 10 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.08 11 0.57 12 -0.15 13 -0.15 14 0.05 15 0.06 16 -0.15 18 0.17 2 -0.57 20 -0.11 21 0.46 28 0.15 29 0.15 3 -0.48 32 0.15 38 0.15 39 0.4 4 -0.57 40 0.4 5 -0.88 6 0.3 7 0.14 8 -0.14 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 19 hydrophobe 1 2 acceptor 1 5 donor 3 4 5 21 cation 5 1 4 18 20 21 rings 5 3 6 7 8 9 rings 6 8 9 12 13 14 16 rings 21 1 0 1 0 0 0 0 1 2