197835 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 43 44 45 46 47 48 49 8 8 8 8 8 8 7 6 6 6 6 6 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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 22 22 23 24 24 26 26 27 27 27 28 28 28 9 20 19 26 21 26 23 27 20 25 28 8 11 16 9 10 29 14 30 12 15 13 31 32 13 18 33 34 17 22 19 35 36 37 38 20 23 21 39 21 24 40 25 25 41 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 8 7 9 10 29 1 1 9 1 14 8 30 2 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 43 44 45 46 47 48 49 -0.135 4.4261 6.0262 -4.3332 -1.6093 -5.7342 0.4655 0.7036 -0.19 2.1554 1.1882 3.099 2.7037 -1.633 2.5576 0.7443 -2.3155 4.433 3.874 -1.366 4.7859 -2.3159 -3.685 -3.7022 -4.3822 5.7906 -5.3398 -6.2117 0.3976 0.135 0.9606 0.81 3.1384 3.1306 1.8681 0.0828 0.5369 1.7783 5.169 -1.8213 -4.2556 6.0416 6.4486 -5.3413 -5.1434 -6.3233 -7.3048 -5.8825 -5.8653 1.2799 2.4382 0.8979 1.9386 3.003 -0.4602 -2.3016 -0.8419 -0.1586 -0.4302 -2.951 -1.3321 -2.7488 -0.4451 0.8703 -2.9316 0.7288 -0.9345 1.2273 1.8297 0.3498 -1.6459 0.773 -1.6354 -0.4331 2.2226 2.3382 -0.6472 -0.4661 -0.3521 -4.0242 -2.5638 -3.4109 -3.0345 1.5781 -2.5217 -4.0065 -2.794 -1.6193 -2.5813 -2.5689 2.9539 2.3842 3.4312 1.9542 2.0111 -0.6329 -1.6143 0.161 0.4276 -0.6637 0.2695 -0.218 -0.0153 -0.0673 -0.3922 -0.4232 0.6245 -0.2307 0.7078 0.3241 0.6528 0.4671 -0.5843 -1.6832 0.2163 0.5113 -0.3787 0.1844 0.1546 0.5483 0.03 0.3645 0.1067 -0.2497 0.7141 -1.3975 -1.4117 1.6536 0.7301 1.6625 -0.1062 1.6218 -1.0317 -2.4549 -1.6392 -2.0161 0.9201 0.7805 0.4315 0.5271 -1.1113 0.7587 1.7211 0.366 -1.3743 -1.7905 -2.0493 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000304CB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.4334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.095 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18333728030938887242 10411042 1 17688026410820557106 10595046 47 18411416203096127427 10616163 171 18411703166608772611 10835480 77 18260540100984003277 10906281 52 18339658788596456907 1100329 8 18049726510020807844 11135609 187 18335693941456771421 11488393 25 17416707759926841710 11578080 2 16879617185881519318 12107183 9 17759800343098881552 12236239 1 18201436960848410830 12403260 363 18337948966078694186 12788726 201 17488185889978003345 12838862 33 18265879423980253960 13224815 77 18272656709772381186 13785724 45 17904759986898517402 14528608 73 18412545413874226668 14767858 380 18270389603191002247 14787075 74 18343018925625986162 14790565 3 18338804527875154064 14840074 17 18131067164915612135 15131766 46 15938955568837724684 15196674 1 18410294687749539947 15840311 113 17908720432224524249 15927050 60 17333935747056130765 17492 89 18265614273546735003 17980427 23 18113625620058348541 18608769 82 18334580192297278651 18681886 176 18343014451040625994 20511986 3 18336814338930018853 20715895 44 18047466725926515229 21033648 144 18260543407348951749 21033648 29 18201992270630389976 21421861 104 17969782960521265827 21859007 373 16880467074601110077 22393880 68 18266750086522037284 23559900 14 18196372515960479690 34797466 226 17775294901417874092 34934 24 18411699868348137435 350125 39 18408886269690450960 4325135 7 18413103974618946029 4340502 62 17240199962763603874 474 4 18040439914537495346 474229 33 18340770428784797166 5104073 3 18260555476581535259 5283173 99 18042393660991040613 5486654 2 18339364175114327582 59755656 215 18411144615292745494 67856867 119 18335697192103488530 9709674 26 18266747883120080475 9981440 41 18260834820943685418 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.03 13.24 3.32 0.95 2.72 0.34 -0.24 -6.46 -1.04 -1.12 -0.13 0.29 0.42 -1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1198.747 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 3 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.43 10 -0.14 11 0.27 12 -0.14 13 0.14 14 -0.14 15 -0.15 16 0.27 17 0.09 18 -0.15 19 0.08 2 -0.36 20 0.63 21 0.08 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.56 27 0.28 28 0.28 3 -0.36 35 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.57 6 -0.36 7 -0.81 8 0.41 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 5 1 9 14 17 20 rings 5 2 3 19 21 26 rings 6 10 12 15 18 19 21 rings 6 14 17 22 23 24 25 rings 6 7 8 10 11 12 13 rings 28 2 2 0 0 0 0 0 1 1