2179847 -OEChem-04252411283D 56 60 0 0 0 0 0 0 0999 V2000 0.4204 0.5893 -1.9984 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 -0.0577 1.7007 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0053 -0.9491 1.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7513 -2.9200 -0.0435 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7207 -2.0914 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9354 2.5834 1.2045 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.9215 1.7112 1.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 0.0197 0.1523 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 0.5845 -0.5564 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6500 -0.2991 -0.4499 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9620 -1.9719 0.1784 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.1538 1.6161 1.0479 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0333 0.2904 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 0.6392 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 0.2117 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4838 0.0806 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 0.5995 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 0.2666 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 0.9746 -2.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 0.9460 -2.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 -0.1725 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 -0.3004 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2802 0.3342 -1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4724 -0.4267 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 0.2080 -1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6858 0.3709 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2096 0.2682 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8849 -0.7416 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4190 -0.6674 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4934 -0.7172 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6840 0.3669 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2033 1.5885 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4011 -1.9540 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8746 -0.5839 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5846 1.7217 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0554 0.2603 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4203 0.6357 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7726 -2.0606 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5998 -0.9535 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5232 -0.0097 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 1.2412 -3.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 1.2011 -2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 -0.5033 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8545 0.6330 -2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 -0.7247 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 0.4093 -2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3850 0.8392 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1576 -0.1008 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5589 2.4388 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7633 -2.8205 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5599 -1.4055 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0094 2.6714 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7337 1.0989 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4958 0.7401 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1964 -3.0057 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6676 -1.0372 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 27 2 0 0 0 0 3 29 2 0 0 0 0 4 11 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 9 47 1 0 0 0 0 10 21 1 0 0 0 0 10 29 1 0 0 0 0 10 48 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 26 32 2 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 33 2 0 0 0 0 30 34 2 0 0 0 0 31 36 2 0 0 0 0 32 35 1 0 0 0 0 32 49 1 0 0 0 0 33 38 1 0 0 0 0 33 50 1 0 0 0 0 34 37 1 0 0 0 0 34 51 1 0 0 0 0 35 37 2 0 0 0 0 35 52 1 0 0 0 0 36 39 1 0 0 0 0 36 53 1 0 0 0 0 37 54 1 0 0 0 0 38 39 2 0 0 0 0 38 55 1 0 0 0 0 39 56 1 0 0 0 0 M CHG 4 4 -1 6 -1 11 1 12 1 M END > 2179847 > 1 > 1 29 20 28 9 24 13 8 30 21 4 33 25 14 23 11 32 22 7 16 18 31 15 19 3 27 6 12 10 17 26 5 2 > 56 1 -0.28 10 -0.55 11 0.91 12 0.91 13 0.23 14 0.14 15 0.43 16 0.05 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 0.54 28 0.09 29 0.54 3 -0.57 30 0.13 31 0.13 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 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.37 49 0.15 5 -0.52 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.52 7 -0.52 8 -0.57 9 -0.55 > 9 > 15 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 5 1 8 13 14 15 rings 6 13 14 17 18 19 20 rings 6 16 21 22 23 24 25 rings 6 26 30 32 34 35 37 rings 6 28 31 33 36 38 39 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0021430700000001 > 142.0228 > 76.411 > 10 15 16845856801693987542 10930396 42 17989486334220353597 11456790 92 18260837011751831497 11607047 141 17275106095389124550 11672396 167 11458964479045701232 12522641 24 18187643652530841632 12741549 16 18410853287440297557 12758862 56 15068622738229446541 12838862 33 14979950341957173901 13740195 50 18202561796104764505 13947947 74 13470693646107617111 14344974 52 10447920685551033287 15061470 23 18343298175984211417 15064986 266 14923942341463350421 15065858 18 18342736312593841747 15247644 1 17894348899983478667 15510794 2 18259981565808504126 16067689 302 17968091972633023226 16728433 110 14851605506222173292 1818759 1 15647054858687740232 19302320 297 16845287285274005112 19315958 150 16486979496596614316 20105231 36 18041277682965215970 20580484 106 18342734126318351379 21267235 1 16298385764315359372 21362267 313 18130514020045245690 21792961 116 14851597792186524967 21895431 317 17095512981581443242 232437 2 16443059508788063184 24893992 56 13758348994863029094 306946 40 17489304149670899113 3383291 50 17312822684603870762 3991529 128 16343705473844849880 439807 62 14851604389119206288 44389302 135 17895185607136616882 54039377 194 16443343165650391084 5719381 82 15719106964058137552 6081469 158 14201392794059138566 6201320 215 18129662977257203209 9663363 56 16226043410816530400 9937071 3 17894633655850433642 9962374 69 16950562237292251294 > 736.61 44.88 1.84 1.75 10.56 1.31 -0.29 -23.28 -3.12 -1.76 0.31 0.15 -0.7 0.06 > 1655.171 > 386.3 > 2 5 10 $$$$