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0.7477 0.9317 -0.6243 0.3225 -0.1565 0.5844 -0.4139 -0.0323 0.4349 -0.2745 0.1926 -1.5499 -0.4023 0.0038 1.3569 0.2382 1.3788 -1.5101 -0.1658 -1.6668 1.3213 -1.7699 1.5248 1.4603 -1.3323 -1.8212 1.4752 1.5681 -1.2296 -0.9426 0.9084 0.7079 -0.5445 0.2524 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001001600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.5102 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.974 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11600008747765222237 10076449 9 18412266117184673176 11061554 47 10015592701063244379 11408170 108 17775291529879369542 11409948 41 15647602364946139946 11411753 29 18411693288105844985 11607047 141 11311789333209158412 11607047 191 10952047845440956044 11607047 74 18190467250310834820 11672396 167 18271521018569751655 12013929 2 18335698339708893921 12498461 61 17775281708471013471 12522641 33 13117998890503309144 12539745 222 17988928829705774489 12741549 16 17632577149729823929 13383668 1 18261107419346977786 13553643 46 12679467482828025875 14251764 46 17561082505576146706 14344974 52 11458432344917372249 15065858 18 18412256237968549584 15219723 13 14405194929080459604 15247644 1 18342177769298946287 15461852 350 17749109955452450820 15510794 2 18412544309998988257 155225 1 8862943874706517503 15706992 2 9583517633316081627 15890870 6 18040154019702737091 16067689 302 18272654494187240950 16728433 110 18272647974859018800 1754911 235 12973604447995903835 19302320 297 11384108644524876474 20105231 36 18410855464513254607 20156587 128 15719382898125940774 2026 5 18340768143709754407 20771845 65 18201719582904325800 21057603 192 18336260139018405933 21267235 1 18410009939992471065 21792961 116 17967255295928588841 232437 2 18411699885074371371 23569917 315 18044380664167863651 3991529 128 13182737061932196410 4339292 15 18333167262939427325 44389302 135 17203330009295494807 54039377 194 18409449184793419828 5719381 82 18334858324644791923 57828716 8 17418086651768630927 58902169 19 15575007199458242334 5937810 71 12180109957604909639 59521270 166 17676764298385202711 636775 8 17458069283578235939 6673363 416 11530480039747396719 9663363 56 18410571786133476840 9937071 3 18202568379714863134 9962374 69 18059847411037382285 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 680.53 45.78 2.39 0.99 7.85 1.8 0 -39.31 2.05 -0.65 0.16 -0.43 -0.06 2.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1492.181 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 5 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.18 10 0.37 11 0.37 12 0.41 13 0.41 14 0.25 15 0.25 16 0.09 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.09 3 -0.57 30 0.54 31 0.54 32 0.18 33 -0.15 34 -0.15 35 -0.15 4 -0.82 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.82 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 55 0.37 56 0.15 57 0.15 58 0.15 6 -0.7 7 -0.7 8 -0.55 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 8 donor 1 9 donor 3 4 6 12 cation 3 5 7 13 cation 5 4 6 10 12 14 rings 5 5 7 11 13 15 rings 6 16 18 19 22 24 25 rings 6 17 20 21 23 26 27 rings 6 28 29 32 33 34 35 rings 35 0 0 0 0 0 0 0 1 9