49778835 -OEChem-04192412393D 49 52 0 0 0 0 0 0 0999 V2000 0.8379 -0.0206 -0.5002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 3.3279 0.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 -2.9434 -0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7100 -1.9125 1.4494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 1.5876 -1.3166 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9895 -2.3921 -0.8964 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 1.0395 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 1.1781 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0183 -0.3300 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 2.3801 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 2.1758 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 1.5734 -1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 -0.9270 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 3.4969 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 2.4748 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2496 -1.0476 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4415 0.6442 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 3.3993 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3447 -0.7354 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 1.1614 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1045 -1.5978 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 -1.1119 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 -1.0806 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 -1.6988 -0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0584 0.2991 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 -1.8155 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -2.4326 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 -3.3895 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5603 -1.3031 2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 2.1190 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 1.2445 -2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 2.5924 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 -1.9355 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 4.4684 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 4.2856 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 0.9174 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6615 -1.0779 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 2.2344 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 -0.6227 2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 -1.6857 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7020 0.7714 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6161 -1.8797 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 -2.9941 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 -3.0504 -2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0667 -3.1158 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 -4.4836 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9851 -0.7519 3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3315 -0.6844 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0792 -2.1109 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 15 2 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 36 1 0 0 0 0 6 24 1 0 0 0 0 6 27 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 18 2 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 16 22 1 0 0 0 0 16 24 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 49778835 > 1 > 1 70 79 56 9 45 92 21 69 39 84 73 88 72 66 30 44 36 27 2 58 47 91 46 19 64 51 18 86 50 49 61 3 48 85 71 60 55 87 31 13 24 78 17 35 76 63 32 28 54 7 65 74 89 34 5 90 15 33 12 42 10 53 57 37 23 11 16 67 80 40 75 6 26 59 82 4 22 41 52 43 14 25 20 68 77 38 62 8 29 83 81 > 40 1 -0.28 10 0.09 11 -0.15 12 0.44 13 -0.01 14 -0.15 15 0.54 16 0.05 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.16 25 -0.15 26 -0.15 27 0.16 28 0.28 29 0.28 3 -0.36 30 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.73 6 -0.62 8 0.14 9 -0.05 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 7 8 9 13 rings 6 17 19 20 21 23 25 rings 6 6 16 22 24 26 27 rings 6 7 8 10 11 14 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7909300000001 > 92.5786 > 50.856 > 105312 117 9799394634096706424 10928967 22 18260259767909729339 11135609 12 18409163311986794128 11135609 99 17901654983457987290 11135926 11 18195802092954043140 11552529 35 17557138712513508655 12107183 9 18271535200039650729 12293681 25 17750806630025872776 12422481 6 17417807310440626092 12633257 1 18202008767583760935 13540713 4 18262216894317783605 13673619 4 18186526496870906285 13690498 29 18186801340275778580 13782708 43 18040434390824684402 14347424 109 18343028826291008113 14420673 8 18335144151034913465 14790565 3 17617938479762116908 14950920 106 18060422447582604281 15475509 84 17846227635079388529 16110190 28 18342738532960097591 16112460 7 18341905120405299250 16991981 162 13985757622198684263 17138139 8 17676483913655036986 17492 89 18196086870797378143 17780758 139 18201435844473548681 19246450 95 18128270986998687041 19611394 137 18340753885604657626 19841028 212 18193269918229409579 20775530 9 18187075165767866095 22122407 14 13901034848156806906 221490 88 18410848859222948636 2260408 40 16845300414993978758 23559900 14 18338219518811691948 2747138 104 18271233925769938968 2838139 119 10015567386140080396 3383291 50 18270390600129673927 3737641 26 18336827601562643269 3862424 121 16372442348482822283 439807 62 17822013081878514163 5104073 3 18271524281784287481 5486654 36 18339082579757856601 56633871 153 18340773749470068535 636775 8 18266184925489627254 6371380 46 18193265309486654685 6703917 75 17260187121426017584 8863177 126 18260834833939122707 999808 66 18186813465285115515 > 563.37 16.06 4.36 1.49 1.41 1.59 0.35 -16.15 6.45 1.41 -0.2 -1.74 -0.7 0.98 > 1245.244 > 303.2 > 2 5 10 $$$$