25425344 -OEChem-03282419463D 53 56 0 0 0 0 0 0 0999 V2000 -5.7000 -1.1103 1.0837 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 -0.5512 -0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8136 2.5932 0.8496 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5788 2.5700 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7373 -0.9439 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 1.3302 -0.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9078 0.4023 -0.9949 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 -0.0593 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 -0.1656 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 -0.9051 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7386 -1.0311 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2891 -0.7462 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1985 0.0785 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0361 1.2121 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -0.6670 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5294 0.0110 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9968 0.0837 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 -1.3274 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -0.3637 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -1.2082 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 -0.2447 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5267 -1.1602 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3903 0.5023 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5852 1.3099 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 -1.0755 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6908 -0.7267 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6258 0.0938 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 0.2179 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9491 1.3771 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 -1.0084 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 2.2293 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1467 0.2881 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1414 -1.0052 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 -1.9765 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7341 1.6542 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1246 1.0189 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 -0.6145 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 1.0246 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 -1.7517 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 -0.0339 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 -1.5388 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 0.1809 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5851 -1.8008 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3511 1.1436 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 2.2211 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3233 -2.0361 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6591 -1.0358 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5419 0.4212 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 2.3424 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6999 -1.9364 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4620 -2.0458 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6924 -0.3970 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3426 -0.6682 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 31 1 0 0 0 0 4 31 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 32 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 31 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 29 1 0 0 0 0 24 45 1 0 0 0 0 25 30 2 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M CHG 1 3 -1 M END > 25425344 > 1 > 1 39 50 44 51 27 25 53 23 26 7 30 21 38 59 28 45 33 15 18 35 6 42 56 52 22 48 37 40 54 34 60 47 31 58 14 29 16 11 46 49 55 24 9 36 5 13 3 32 10 8 20 57 43 4 17 19 12 41 2 > 46 1 -0.08 10 0.03 11 -0.18 12 0.04 13 0.23 14 0.03 15 0.08 16 0.42 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 -0.15 3 -0.9 30 -0.15 31 0.91 32 0.63 33 0.28 34 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 6 -0.57 7 -0.57 8 -0.09 9 0.33 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 3 4 31 anion 5 1 7 9 12 13 rings 6 10 15 18 19 20 21 rings 6 12 13 22 23 26 27 rings 6 17 24 25 28 29 30 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0183F5C000000001 > 104.6309 > 50.875 > 10 15 18335137600772450303 10050765 1 18123469372085034475 10076449 9 17918274251053540313 10165383 225 17132115741208547479 106641 1 16588022428692236399 10674148 151 12967126112056963567 11135926 11 13901904475649128676 11315181 36 18186239520573800561 12013929 94 18113621222956472707 12498461 61 7997963562347017321 12522641 33 18334855000361931603 12643181 29 8286196150174361977 12664476 115 18410288125836486416 14118638 360 18272652294635762858 14251764 46 17846499235830624498 150020 25 18187362147214579193 15183329 4 18343299259064477840 15247644 1 16702302360232680558 15347591 1 18119243961504779363 15510794 2 17967253087688223098 15840311 113 17894916274137901404 18335252 98 18342460326448328254 19611394 137 18262247740698271243 19841028 212 17095514046422187506 20105231 36 18343020012374622491 21362267 2 18189321511623030460 21362267 313 15647879441037737096 21792961 116 18060421292093996114 22224240 67 15936406745316053139 232437 2 18333449850186443891 24771293 8 17917718985798736041 3092352 35 18060137652032327286 335352 9 17132114667297671370 335507 130 17846497024049139572 33684 2 15626506094677230414 4017518 198 16917065577947468551 4325135 7 17989767800169188869 59521270 166 10735888257307845867 6523845 18 16773792593237553705 6691757 9 13551479125351554393 67123 10 17821446867554827370 9663363 56 18411136936513283231 > 648.65 38.37 1.71 1.07 39.54 1.06 -0.04 -3.46 -4.16 -0.27 0.2 -1.06 -0.09 0.84 > 1405.248 > 355.4 > 2 5 10 $$$$