6104167 -OEChem-04242422043D 43 46 0 0 0 0 0 0 0999 V2000 -6.6250 -2.7271 1.5250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 0.8658 1.2764 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9865 1.0942 -2.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 -4.0603 -0.8203 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 -3.4204 1.3569 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 1.4379 0.8404 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 0.6906 -0.5998 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 1.9710 -1.9906 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 2.4487 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 1.9085 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 2.4896 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 0.3999 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 1.0748 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 3.2715 1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.6240 2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2043 1.2305 -1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3006 -0.1319 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 2.7496 2.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -0.8266 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 0.5792 -1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 -1.8734 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 -1.0948 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 0.0242 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 -0.4677 -2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 -1.6938 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 -1.8965 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6329 -0.7774 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 -1.7377 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 -3.1520 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 3.1418 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 2.4736 -2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 4.1533 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 0.9695 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8053 3.1537 3.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 -0.9948 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 1.5278 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 -1.2654 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 0.7810 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 -0.3195 -3.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 -2.4793 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 -2.6452 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6439 -0.6385 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 -4.9188 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 29 1 0 0 0 0 4 43 1 0 0 0 0 5 29 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 30 1 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 25 1 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 23 27 2 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 M END > 6104167 > 0.8 > 4 16 17 9 2 15 10 6 14 8 20 11 1 13 5 18 12 19 3 7 > 43 1 -0.18 10 0.12 11 -0.11 12 -0.02 13 0.62 14 -0.15 15 -0.3 16 0.69 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 0.63 3 -0.57 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.5 5 -0.57 6 0.33 7 -0.24 8 -0.54 9 -0.2 > 4.4 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 3 4 5 29 anion 5 6 9 14 15 18 rings 5 7 8 10 13 16 rings 6 12 19 20 21 24 25 rings 6 17 22 23 26 27 28 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 005D246700000004 > 109.137 > 55.88 > 10928967 22 18409454665378151767 114674 6 18337672018003100434 11796584 16 17897995838175529718 12047536 79 17989495121776404009 12128747 34 18272375227002769249 12293681 25 18190153776824682333 12363563 72 17986096419333086012 12549972 3 18197476477216721985 12553582 1 17632291225546198188 12633257 1 17346589781534998702 13383668 40 18339346492438798592 13402501 40 18334576871201050730 13533116 47 18129675226313260667 13631057 29 18193850249994111998 14844126 61 16980655596225743102 14866123 147 18050008784088360641 14910302 57 18113891646517463623 14950920 106 17917721231655487291 15142526 21 16338902973926174393 15475509 35 18269003131976848003 15664445 248 17024602306772508109 17859628 70 18338803432441852072 1979834 28 18192432098430386737 20775530 9 18335985272608401630 21421861 104 17203333342094949416 21521721 280 18128262392732710336 21796203 349 17917993858983756686 22182313 1 18189596359184673029 23559900 14 18040992917193659247 244849 19 18339059541748349453 24893989 43 16305445965392322427 3004659 81 15213839645582912833 3178227 256 18129376167909765320 345986 75 17560812012972984275 437795 139 17459177487787647042 44317340 157 10737272559985456155 4461854 278 17107651856018711330 484985 159 17690570680125057986 58260988 521 18338221770365838768 6823239 73 18187086203833972777 86090 222 18262527008231226947 9831232 110 18043538416279540483 9841814 1 17989495116895763100 > 560.26 12.02 4.25 2.39 18.37 2.48 -0.41 12.07 3.35 -5.74 1.51 -0.62 -1.15 3.75 > 1242.68 > 301.5 > 2 5 10 $$$$