60193897 -OEChem-04232406183D 71 76 0 1 0 0 0 0 0999 V2000 -1.2662 4.5071 -1.1702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 2.9529 1.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2969 0.0368 0.8653 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5047 1.2050 0.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 -3.4061 -0.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 1.5351 -0.2163 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 2.1571 0.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 1.0491 0.3295 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2748 2.4736 0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 -0.6111 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 -1.5872 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -1.4337 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -5.5147 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 0.3222 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 0.2688 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 -2.6473 -1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 -2.5263 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 -4.4718 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 -5.6208 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1926 -6.6814 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 1.6391 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 2.4608 -0.2184 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2156 -0.0577 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8838 1.1457 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 3.3717 -1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 1.9286 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9626 -1.2542 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2511 1.2117 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3303 -1.2040 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9645 0.0130 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 1.3628 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3211 0.5531 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 2.5447 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8883 1.3151 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3871 -0.8120 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 3.7742 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 -2.1140 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0928 -1.0318 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 -0.7723 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 -1.9181 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 -5.7335 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 -0.2260 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 0.6948 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 -3.3233 -2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 -2.1841 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 -2.0760 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 -3.1009 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -4.9856 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -4.0732 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 -5.8713 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2055 -4.9568 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 -6.7249 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -7.6468 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 3.0806 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 3.1359 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 2.8708 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 3.7239 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4934 -2.2208 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6831 2.1885 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8950 -2.1316 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 0.0576 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 5.0753 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4656 1.8067 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8340 1.9461 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9504 1.1477 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 -1.5350 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2221 -0.9195 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 -1.0693 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 4.4095 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0845 4.3580 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 3.5466 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 62 1 0 0 0 0 2 26 2 0 0 0 0 3 30 1 0 0 0 0 3 34 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 7 55 1 0 0 0 0 8 26 1 0 0 0 0 8 31 1 0 0 0 0 8 61 1 0 0 0 0 9 33 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > 60193897 > 1 > 1 36 64 53 12 32 25 41 40 66 51 44 50 21 27 37 47 26 57 24 42 35 68 15 18 55 60 23 45 56 54 62 38 39 28 11 16 31 59 61 48 49 6 17 8 65 4 19 29 33 58 30 3 43 46 22 20 9 34 2 52 7 5 63 13 67 10 14 > 44 1 -0.68 10 0.18 13 -0.19 14 0.3 15 -0.18 16 0.27 17 0.27 18 0.37 19 -0.2 2 -0.57 20 -0.2 21 -0.33 22 0.48 24 -0.15 25 0.28 26 0.69 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.06 32 -0.04 33 0.11 34 0.28 35 0.18 36 0.18 4 -0.02 41 0.1 5 -0.81 50 0.1 51 0.1 52 0.1 53 0.1 55 0.27 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.37 62 0.4 7 0.03 8 -0.49 9 -0.41 > 9.2 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 4 9 31 32 33 rings 5 7 15 21 23 24 rings 6 23 24 27 28 29 30 rings 6 5 10 11 12 16 17 rings 6 6 10 14 15 21 22 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967C6900000001 > 93.8525 > 71.224 > 10050765 1 18123472683848133425 102385 1 18050005485073897013 10290309 65 18339348675152421164 11014199 57 17257086499109253914 11115154 58 16549148327862985575 11135926 11 18410568492695401509 11297750 10 17828208692804833901 11445158 3 17677614340167395861 11488393 25 18194677073219330291 11534866 41 17968392212384913803 11578080 2 16880174634451033989 13140716 1 18196940092316215929 13540713 4 17971190327711832325 14028597 1 17775294824219084009 14444916 359 18410860954320125190 14725015 67 18340497660445378390 14790565 3 18339360867868437128 14866123 147 18197773521386447166 14910700 183 18410857685016296640 150020 26 17909518711561077370 15420108 30 17988920072631097311 15775530 1 18049156666455395085 15815584 197 18268175148081571295 15927050 60 18343021133298186399 16090146 7 18124906643993874888 16728300 4 17971170561918512258 20028762 73 18200310073479392447 21033648 29 18057598970147060105 21583282 1 17170968233837048900 21703447 108 18046344137371035635 21792938 169 18408881859355332007 22311459 1 18411420627208608017 22956985 138 18120096078727015982 23516275 137 18263663813123123730 23559900 14 17904756679282536435 249999 5 18341052908699796755 3178227 256 18269567172989249473 3383291 50 18267579298773458898 3411729 13 18271812285232723831 3418910 222 17690565187738696914 4093350 32 16845304791433615669 4461854 278 18049741890436670643 5104073 3 18126865815702043985 5171179 24 17977389334707101187 5265222 85 18197223757162011532 5385378 56 18341901757920406427 5776283 40 18339377305784770806 6679774 75 18190465046000139762 > 692.48 14.14 7.76 1.24 11.58 13.74 -0.36 -9.61 7.13 -10.84 -0.79 -0.08 0.3 -0.33 > 1498.751 > 380 > 2 5 10 $$$$