69965992 -OEChem-04252412573D 44 48 0 1 0 0 0 0 0999 V2000 3.9844 0.8416 0.9965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 -1.7240 -1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1742 -0.9666 -0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7685 3.5071 0.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 -0.1146 0.2684 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 0.9083 0.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 -2.4225 0.4291 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 0.6697 -0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 -2.5817 0.3258 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -0.4109 -1.0112 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3578 -0.2887 0.3555 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4339 0.0604 -0.7171 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1947 1.1829 0.2845 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9925 2.5396 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 -1.1020 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 1.0743 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 -0.4471 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4429 -1.2385 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 -0.6782 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9827 -1.2958 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3055 0.9390 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9748 -0.2845 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 -3.0828 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9759 2.1598 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3821 -0.2928 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3718 2.1270 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0662 0.9207 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 0.2624 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 -1.1740 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 0.3542 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 1.2513 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 2.5404 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8777 2.8298 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5141 -1.7346 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0556 -0.6073 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 2.0251 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 4.3630 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 1.3773 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -2.3600 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 -4.1614 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4361 3.0992 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9359 -1.2257 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9232 3.0578 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1517 0.9206 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 34 1 0 0 0 0 3 12 1 0 0 0 0 3 35 1 0 0 0 0 4 14 1 0 0 0 0 4 37 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 23 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 38 1 0 0 0 0 9 18 1 0 0 0 0 9 23 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 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 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 69965992 > 0.8 > 1 11 28 22 18 15 16 7 14 23 12 6 19 10 25 4 26 13 20 9 3 8 24 21 5 17 27 2 > 37 1 -0.56 10 0.28 11 0.54 12 0.28 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.36 19 -0.2 2 -0.68 20 -0.15 21 -0.15 23 0.47 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.68 34 0.4 35 0.4 36 0.15 37 0.4 38 0.27 39 0.15 4 -0.68 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.05 6 -0.57 7 -0.57 8 0.03 9 -0.62 > 4 > 17 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 16 cation 3 5 7 15 cation 3 7 9 23 cation 5 1 10 11 12 13 rings 5 5 6 15 16 17 rings 5 8 19 20 21 22 rings 6 21 22 24 25 26 27 rings 6 7 9 15 17 18 23 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 7 > 042B98A800000001 > 62.05 > 86.985 > 10 15 18041000665620830689 10411042 1 17472138852963255475 10835480 77 18343018934511865568 12236239 1 17748830713120073615 12403259 415 18411423942321292051 12422481 6 16950276274227561573 12633257 1 15575001697166805367 14347332 77 11311238498255762716 14528608 73 18411136930825729431 14790565 3 18408887343073715101 14933364 13 18411420613822123917 15183329 4 18059581256208834321 1601671 61 18187364302960912613 17349148 13 13110973045249788828 18222031 100 12391515291016355106 18608769 82 18337114566409658083 19611394 137 17823152271231563091 20281389 69 18187362117118269681 20715895 44 18410575098181145968 21033648 29 18340760554591706768 21279426 13 18340773649973378494 21304253 335 18187931711248792540 21315764 268 18333444339928195068 221357 26 17917710175839974641 23559900 14 18342461465680109526 2838139 119 18410006628909847943 2916195 48 18410854403692879089 293599 30 18408041801573080651 3004659 81 18410013222122386568 335352 9 18409731751567510358 3411729 13 18188486878648120547 3472631 163 18410293648662866630 34797466 226 18131357410020141351 350125 39 18189612753264836666 3545911 37 18410011014598828267 38695281 34 18202002105789330839 4073 2 18041284369585464714 465052 167 7925638808457798304 495365 180 17417522627439973170 5104073 3 18040430009942147442 5283173 99 18339924913032964968 5385378 56 18261957319574058755 550186 72 16608852986309149676 59682541 52 16988564559025328853 59755656 215 18410576141568211127 59755656 520 18187078460499016027 633830 44 18412537717340545654 7970288 3 9799694800755628581 8863177 126 12318581442768436149 > 507.27 17.33 2.92 0.81 7.63 0.28 0.13 10.39 2.37 -1.4 -0.3 -0.75 -0.06 1.04 > 1140.323 > 265.9 > 2 5 10 $$$$