34317219 -OEChem-04192401023D 51 54 0 0 0 0 0 0 0999 V2000 3.1504 -0.1544 1.0881 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 5.1229 -0.4521 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 -0.3196 2.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6809 -2.0650 -0.5796 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 -1.0492 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 -1.1939 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 -0.9167 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 -1.9183 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 1.2961 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 -0.0646 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 -1.8013 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 1.6318 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 2.2464 1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8769 -0.6477 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0119 -2.6761 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 3.8680 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 2.9177 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 3.5324 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7992 -1.4122 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3744 -2.4138 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -1.6334 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6161 -2.3870 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 -2.2501 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 5.6269 -1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5850 -1.6071 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9400 -2.7636 -1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 7.1341 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9643 -1.4775 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3193 -2.6339 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8315 -1.9908 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 -2.5637 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 0.9329 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 2.0106 2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 0.1327 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 -3.4610 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 3.1300 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 4.2687 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8622 -1.2203 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1063 -2.9981 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 -0.8527 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 -3.1563 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 5.2374 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 5.3529 -2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9527 -1.2123 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 -3.2669 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 7.5563 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 7.4241 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 7.5789 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3639 -0.9819 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9946 -3.0336 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9055 -1.8909 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 21 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 13 18 2 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 34317219 > 0.8 > 1 49 54 75 63 58 14 90 5 89 28 40 59 66 60 62 83 47 78 71 86 94 76 10 93 20 91 72 41 67 38 12 61 96 6 43 80 23 88 22 69 77 68 81 35 74 7 95 17 42 64 2 65 11 13 9 73 51 34 29 4 85 19 44 55 36 53 70 84 30 27 82 57 26 25 45 87 50 8 56 39 92 3 48 24 18 37 15 32 31 16 21 52 46 79 33 > 45 1 -0.08 10 0.47 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.18 23 0.03 24 0.28 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 44 0.15 45 0.15 49 0.15 5 0.06 50 0.15 51 0.15 6 0.33 7 0.04 8 0.23 9 0.09 > 7 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 4 6 7 8 rings 6 23 25 26 28 29 30 rings 6 7 8 14 15 19 20 rings 6 9 12 13 16 17 18 rings > 30 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 020BA3A300000001 > 99.9188 > 35.595 > 102385 1 17833547899225810767 10688039 33 18413107255858337622 10940486 97 17916582201675418671 10985338 1 16163255502369223869 11007060 377 11170207465928764983 11297750 10 18200581541450783344 11331351 85 18059860575702819067 11386260 185 18194097824840980687 11720765 8 18265615557968608773 12058002 1 17533810158963378530 12516196 113 18341891922018933455 12660671 118 17610027399131587041 12788726 201 18261386707283099498 13540713 4 17844799301546233626 13590594 115 18409450310776354281 14294032 229 18121793724722513296 14347332 77 18340484444604817202 14556957 393 18115893865723641270 14675019 173 18409171017759275801 15021287 119 18339936995525490683 15081414 286 18265327498569181765 15198563 99 18337674113672704684 15276724 80 18343586248272859102 15439362 3 17977661245250546897 15878777 1 11723949795324727169 15980000 95 18409732889011677085 16087824 20 18266460902818255153 1813 80 18340198682633040731 18365409 1 18120372056483452157 20238998 120 18343299288354198209 21133410 127 17536857143104588645 21365058 113 18337111267415520551 21583282 1 18055916747848237828 21641784 216 18338532875656922348 23559900 14 18056750152109306027 24771750 20 17469607772351748812 249057 3 18272647987844550207 283562 15 18338235960125888186 3103668 31 18264485097122839997 376196 1 16745099458901219512 4046055 25 18344146998923983047 437815 12 18413102888335611671 4461854 278 17979934713855437793 5219985 9 18342736334000535115 5969126 39 18411983529384281782 70251023 43 18411982464490920770 9962374 69 17984975154156132559 > 604.52 14.31 7.84 1.58 0.41 22.47 -0.43 -24.27 3.57 2.85 5.01 0.3 0.76 -0.1 > 1308.272 > 332 > 2 5 10 $$$$