441602 -OEChem-05231615473D 45 47 0 1 0 0 0 0 0999 V2000 1.0005 3.9138 -1.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 1.8731 -2.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6771 -1.5063 0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5128 -3.2107 0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7837 2.2012 1.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5203 0.5510 -0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4212 -3.3496 -0.7393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1551 -3.5538 -0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 0.7673 0.4061 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.3229 -0.9210 0.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 2.2124 0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5075 2.3090 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 0.8763 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 0.0171 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 0.2529 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2256 0.3803 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0183 -1.3569 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 2.6117 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 1.2356 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 0.4775 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 0.3576 0.7931 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7157 1.0539 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4135 -1.0012 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 -1.8627 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9371 -0.9119 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1277 -1.5210 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6704 1.0133 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 -2.9088 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 2.7900 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8703 2.8142 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 2.8305 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 -0.8226 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0707 1.0509 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 -2.0360 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1223 2.1220 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3678 1.6066 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 0.1726 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 2.0995 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1609 -1.4914 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 -1.4461 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 4.1950 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6243 -2.4753 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6526 -3.6499 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6321 2.6492 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4761 -4.2787 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 41 1 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 42 1 0 0 0 0 4 24 1 0 0 0 0 4 43 1 0 0 0 0 5 27 1 0 0 0 0 5 44 1 0 0 0 0 6 27 2 0 0 0 0 7 28 1 0 0 0 0 7 45 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 21 1 0 0 0 0 10 26 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 22 1 0 0 0 0 15 32 1 0 0 0 0 16 23 1 0 0 0 0 16 33 1 0 0 0 0 17 24 1 0 0 0 0 17 34 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 28 1 0 0 0 0 M CHG 1 9 1 M END > 441602 > 0.8 > 1 2 4 3 > 39 1 -0.65 10 -0.87 11 0.41 12 0.14 13 -0.14 14 0.3 15 0.33 16 -0.15 17 -0.15 18 0.66 19 0.14 2 -0.57 20 -0.14 21 0.43 22 -0.14 23 0.08 24 0.08 25 -0.15 26 0.11 27 0.66 28 0.71 3 -0.53 32 0.06 33 0.15 34 0.15 38 0.15 39 0.4 4 -0.53 40 0.15 41 0.5 42 0.45 43 0.45 44 0.5 45 0.5 5 -0.65 6 -0.57 7 -0.65 8 -0.57 9 -0.04 > 5 > 16 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 1 2 18 anion 3 5 6 27 anion 3 7 8 28 anion 5 9 11 12 13 14 rings 6 10 19 20 21 25 26 rings 6 13 14 16 17 23 24 rings > 28 > 2 > 0 > 0 > 1 > 0 > 1 > 12 > 0006BD0200000001 > 80.5015 > 81.453 > 10595046 47 18196371639702294073 10616163 171 18198907096357545719 10622 236 18127955606780625231 11405975 8 18341895229269592209 11796584 16 18060145353282559542 12107183 9 18340209587923913201 12166972 35 18412827993164688489 12236239 1 18343303660504298528 13004483 165 18263355898416901992 13167823 11 18340767147319032778 13583140 156 17487889214779429865 13726171 33 17198855147436836785 14117953 113 18269838618515509103 15021287 119 18186245043648840785 15183329 4 18410289181949613171 15196674 1 18341611568043907226 15250474 111 18269547394053135574 15361156 5 18113909285394253620 15537594 2 18114179696846959706 17492 89 18193275414969448683 17818456 19 18342463621099915553 1813 80 17530969055766937372 18335252 114 18261381223369446133 19141452 34 18411981347181868049 19958102 18 18337657707704677311 21703447 108 17340669087977151659 23559900 14 18272361022764940248 23569917 315 18342181068799024839 23598288 3 17845365721052424263 24771293 8 18266170816363719816 24893989 43 15395428697667814815 249057 3 18409449180920243969 3004659 81 18410855447739197426 335352 9 18412825763875383013 338550 245 18337676411585728271 340366 18 18408606963571660437 4017518 198 17775004535827810814 4073 2 18262520411303358730 4214541 1 18341894116936255411 4340502 62 11815890163186872285 46194498 28 17240764046688494812 463206 1 18334579079051481210 5081480 168 16081090410794018095 5104073 3 18130789017947634603 559249 180 18341891892286010531 633830 44 17458623484013505097 7226269 152 17417814994295582321 9709674 26 18190181380579526154 9971528 1 18261109703409554376 9981440 41 17398393512291234920 > 519.31 14.5 3.92 1 4.02 1.25 -0.32 4.19 1.98 0.26 -1.37 0.21 -0.41 -2.14 > 1133.696 > 281.2 > 2 5 10 $$$$