21369723 -OEChem-04232419243D 58 62 0 0 0 0 0 0 0999 V2000 -0.4489 1.5277 0.0346 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.6164 -3.9291 0.0889 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 5.3125 -0.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7376 -0.3185 0.4876 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3360 -0.4433 -0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 1.3742 -0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0872 3.5208 -0.2182 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1752 0.5878 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3253 -0.5209 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4006 1.7838 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 0.0077 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4152 -1.3224 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 2.2286 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9243 -1.8391 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9877 -1.6859 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 3.0952 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0058 -2.7195 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0693 -2.5662 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 4.1122 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5783 -3.0830 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 3.3870 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6384 2.4153 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 1.8323 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 2.0794 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7213 0.5778 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 0.9137 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 1.1607 1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2655 -0.8761 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 -1.8569 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6689 -1.4273 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0288 -3.1984 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6738 -2.3391 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0337 -4.1103 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3562 -3.6805 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1500 0.9514 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 0.1630 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1779 -1.5577 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6598 0.0641 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 2.5199 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9743 2.2675 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 -0.0457 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 -0.6416 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5113 -1.5644 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6057 -1.3134 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4047 -3.1197 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5134 -2.8524 2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 4.4205 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 2.0859 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6908 2.5258 2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 0.5038 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5294 0.9028 2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 -1.4091 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6955 -0.0916 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9289 -0.3844 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0021 -3.5454 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7033 -2.0045 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7864 -5.1547 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1385 -4.3905 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 20 1 0 0 0 0 3 19 2 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 13 2 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 20 2 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 21369723 > 1 > 1 40 59 62 5 32 37 14 50 44 28 8 18 42 57 41 31 29 34 11 49 7 63 53 46 54 23 43 20 17 61 21 24 6 27 47 56 45 9 2 3 38 33 51 58 12 55 36 19 13 4 25 26 52 30 60 39 15 16 35 48 22 10 > 48 1 -0.24 10 0.37 11 0.37 12 0.1 13 0.64 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.77 2 -0.19 20 0.19 21 -0.18 22 0.03 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.42 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.79 7 -0.66 8 0.37 9 0.37 > 7.4 > 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 1 7 13 16 19 rings 6 12 14 15 17 18 20 rings 6 22 23 24 25 26 27 rings 6 29 30 31 32 33 34 rings 6 5 6 8 9 10 11 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0146137B00000001 > 113.8663 > 45.673 > 10100884 174 18335139795849444210 10209105 3 18410290290483958495 10258705 36 17899705849905320563 10411042 1 18410293622651301013 10533779 1 9151170931223627510 11409948 8 18201144522260227698 11411753 3 18267000818409043744 11463208 1 17912089344373438694 11607047 74 18117843420595624972 117089 54 18408046212256626210 11761917 116 18337676322288103654 11761917 87 18189627193377507235 12013929 27 18187930522318428806 12013929 94 18341613682428450102 12124843 1 17821728338241709556 12539765 74 11169902883922624129 12841400 136 18408042926939200615 13248334 5 17978229683819816541 13782708 43 18271801277643228336 13947947 140 18059859441546824406 13974486 7 18410566310468068642 14344974 204 18341335483609953358 14359421 15 17894343367469372683 14428016 167 18412824698655408855 14965480 1 17241904262423988987 15152005 1 18411138026212104790 15152005 304 18338529606750187310 15152005 77 18202560666286104631 15347591 1 18410293614098776908 15455200 90 17386831852606140439 15467298 65 17756418263108544906 15684393 108 18188212108383774286 15685185 35 8790881883223419767 15773216 30 18190748733613768348 16067689 68 17916598539756613603 16990366 60 18413106139873592672 16993427 108 18413672426299152285 19301676 85 18262240031464882315 19303781 99 18338786858711527758 19841028 212 18336542806491453361 20165401 70 18270960266858740359 2026 5 18410292506181259211 208703 8 18408880741544924644 20982279 24 17822586022965571291 21057603 238 18040424500849586111 21130935 74 18342457049525886608 21362267 20 17905324032464621274 21585483 132 18187077318127328154 21792938 703 18260271892960427112 22002106 203 18410568501111743482 22899556 105 18340502101864270068 23523766 6 18334577992161875661 23523787 8 15213016080813423448 23523788 1 17632027364072081028 23569914 2 14131629989259516134 23569943 247 18340492270514941099 24204213 62 17682974546150065948 24983565 74 18196923586330370191 25242607 90 18201718478790800718 255183 451 18261111889774950196 2835820 83 18410576197366349739 2851757 41 18411986849500016502 3504750 166 18202564008561573925 3918712 181 8935004767458878446 393628 194 9439107750370379722 406291 66 18411138038964630846 4169191 19 8358262540579748807 44280117 145 18265053536445560852 474113 269 18341886438304798967 5372103 7 8790887388996992382 54039377 194 18410014334244687910 5718773 13 18411136918378865908 57303763 176 18272368630782237693 5937810 71 11025799778079745071 6289498 60 10735882737890339750 6327066 14 9007055760221801440 636775 72 9367047970109480585 636783 213 18058159717194300175 6691757 9 15697987531747962853 > 669.6 33.96 6.46 1.09 9.82 1.66 0.12 -62.37 1.19 0.37 -0.12 -0.84 -0.12 0.09 > 1450.387 > 371 > 2 5 10 $$$$