6896684 -OEChem-05032418533D 38 40 0 0 0 0 0 0 0999 V2000 -0.2875 0.8914 -0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -0.6328 -0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 -2.0152 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -1.4262 -0.4477 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 -0.1695 -0.5628 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 -1.4789 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1796 0.1984 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -0.2170 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8873 -2.5974 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 0.1505 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 1.4531 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 1.5906 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 -0.3371 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 -0.8486 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1355 2.4302 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5708 0.5026 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9043 1.7527 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 -3.8807 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 2.5449 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4071 1.8862 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2209 -0.5488 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 0.7517 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 -2.5461 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0803 2.0938 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6392 -1.4068 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 0.5337 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5801 -1.8731 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0097 3.5079 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5614 0.0798 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3017 2.7605 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 -4.1827 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 -4.6627 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 2.7065 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 3.4968 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 2.3038 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2700 2.5400 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8488 -1.3278 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7187 0.9848 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 21 1 0 0 0 0 14 27 1 0 0 0 0 15 20 2 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 6896684 > 0.6 > 1 13 12 16 7 18 10 11 14 6 9 4 17 8 2 15 5 3 > 35 1 -0.57 10 0.1 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.3 19 0.14 2 -0.16 20 -0.15 21 -0.15 22 -0.15 23 0.4 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 4 -0.49 5 -0.46 6 0.44 7 0.12 8 0.63 9 0.11 > 3.4 > 7 1 1 acceptor 1 3 donor 1 4 acceptor 1 5 donor 5 2 3 6 8 9 rings 6 10 11 14 17 21 22 rings 6 7 12 13 15 16 20 rings > 22 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00693C2C00000001 > 90.7606 > 35.525 > 10411042 1 17547289360098348935 10493431 412 18411138043549352255 10692045 39 18198616649669037770 12107183 9 18336255748801374866 12390115 104 18271542939174877433 12596602 18 17385445457361746345 12633257 1 18335135414797523316 12760667 363 10809336750381143473 12788726 201 17683542988136958338 13288520 33 8286201656348341611 13583140 156 16950547883801549029 13785724 45 17762334722166338506 138480 1 17690001128870589359 14466204 15 18338514127761399145 14767858 380 18272072925945165173 14787075 74 18201997738144355817 14790565 3 18411703162361616001 15042514 8 18192153917778754299 15188451 53 16081663287281874201 15196674 1 18411138038911487028 15238133 3 18334299786377092964 18222031 100 10737577162844175257 20197701 30 18410572860139272363 20715895 44 18339360747541099513 21033648 29 18271233984807873808 21033650 10 17202231580199917416 21236236 1 18341610469070563967 212916 134 18270948094688977282 21315764 268 18334008397893605277 21421861 104 17895740817711451090 21452121 103 18339643321876210182 22950370 63 8934997083793585957 23227448 37 18341896337444838677 23402539 116 18343013411188619685 23503953 91 18336539521416406624 23558518 356 17900822965943470282 23559900 14 18201727198091701358 23569917 315 18411420605212065031 2916195 48 18130782365117152033 335352 9 18410856534661445934 350125 39 18340207509497189377 351380 180 18334295357485127769 351380 3 10953461838272493617 3680242 22 18337395933099368488 474 4 18339925909581454627 474229 33 18410856573247644303 495365 180 17489306357004280670 5104073 3 18188761890368437904 5385378 56 18268718199350867851 59755656 215 18271534092085580006 59755656 520 18410006637384173366 6328613 192 18335428997846386068 633830 44 18200594679481519495 6371009 1 18410283714546624285 7226269 152 17988924466013512312 7808743 9 18339921618587372768 7970288 3 8502362322223175521 9981440 41 18408328765940197371 > 426.96 13.06 3.26 0.75 1.53 2.08 -0.02 -8.53 -3.24 -1.12 0.33 0.39 -0.09 -0.55 > 930.546 > 231.7 > 2 5 10 $$$$