52012102 -OEChem-03282409173D 35 37 0 0 0 0 0 0 0999 V2000 4.5163 -3.2556 0.1814 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 3.1222 0.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 -0.6420 -0.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 1.6314 -0.7729 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6066 -0.0422 -0.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7847 2.1098 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 2.4184 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 0.6738 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 0.1706 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 1.1238 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9068 1.3127 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5677 2.0276 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 -0.2875 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 0.3076 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9155 -0.3075 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -1.8936 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3180 -1.5126 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4570 -2.3411 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -1.6148 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 -1.0198 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -1.9810 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 2.7726 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 2.3406 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 3.4804 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 2.2063 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 0.7311 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 2.1570 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -0.0159 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9146 1.0470 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5679 0.3021 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 -2.4629 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3014 -1.8964 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8208 -3.3045 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 -2.3634 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6688 -1.3055 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 27 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 14 20 2 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 M END > 52012102 > 0.8 > 1 9 17 14 2 16 13 4 18 5 12 6 7 11 3 20 15 22 10 8 19 21 > 31 1 -0.19 10 0.2 11 -0.15 12 0.72 13 -0.15 14 -0.15 15 -0.11 16 -0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.19 26 0.37 27 0.15 28 0.15 29 0.15 3 0.6 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.73 5 -0.71 6 0.14 7 0.3 8 -0.14 9 -0.2 > 5 > 6 1 2 acceptor 1 4 donor 1 5 acceptor 5 3 5 9 10 11 rings 6 3 9 15 16 17 18 rings 6 8 13 14 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0319A44600000001 > 38.9704 > 30.557 > 12107183 9 18269565940238832921 12410352 35 18341612663444904775 12553582 1 18409439289288794866 12596602 18 17417536937474347152 12633257 1 15913320325268508719 12839892 36 17417818395893979943 13103583 49 17988375788215017737 13167823 11 18340208591465158845 13533116 47 18268431403120491873 13551218 46 18412267268177938099 1420 369 18411419535500177707 14251740 57 18342738571699387438 14251764 30 18128829547269003030 14341114 176 18343025488415349974 14420673 8 18198070170308404847 14576447 43 18407763625642709444 14767858 380 18114762503182796356 14863182 85 18192147316645921044 15352361 1 18410011026766506730 15537594 2 18337966652479517379 17492 89 18410291402142152738 17818456 19 18342185414788807721 1813 80 17894632564786361197 20291156 8 18410290302762276744 20645477 70 17896036714160056637 21250096 35 18341047501588749937 22620623 9 17168409468578826365 22950370 63 18411422816950254483 23379529 103 17909554961312265606 23503958 8 18201438030379793952 235170 7 15864067663295446206 23559900 14 18411691106456942425 314194 84 18267588090470955451 3421961 26 18411416241556063680 345986 75 18412820266227788329 351380 3 18409169921698505411 4283 87 18336819879037352250 44062 13 18115017490320946501 46194498 28 17096084834864594197 463206 1 18265053715810515027 5104073 3 18201719526900114560 556388 4 18408318908589098378 56633871 153 18197784301864876563 6823239 73 17702686353739441374 7970288 3 18409728443683673530 88748 71 18408042896557652131 960060 61 17821731658267286020 9709674 26 18188212103740705081 > 404.08 12.06 3.3 0.93 3.07 0.03 0.01 9.06 0.33 -1.75 -0.08 -0.01 0.03 -1.1 > 877.117 > 221.3 > 2 5 10 $$$$