70003716 -OEChem-05132408313D 54 57 0 0 0 0 0 0 0999 V2000 3.0678 0.2881 -1.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 -0.5058 0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 -0.3590 -0.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 0.3959 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0302 -1.0143 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2559 1.1956 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3641 -1.7499 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5877 0.4563 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 -0.9481 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 1.1302 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 0.6843 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 0.7328 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 1.8444 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 0.0618 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7378 1.4243 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 -1.6860 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8128 -0.9412 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 3.2291 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1837 -2.6192 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 -2.2227 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0259 -0.7754 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3561 -0.2546 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2119 -1.0766 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7368 1.0518 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4485 -0.5923 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9733 1.5363 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8291 0.7142 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3464 0.2966 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2578 -1.6005 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 -0.9564 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 1.3874 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 2.1732 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 -2.7258 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5909 -1.9421 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8860 0.3925 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3675 1.0256 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4507 -1.4724 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3453 -0.8800 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3847 0.9886 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 2.2068 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 2.0461 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 -1.9308 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 3.3473 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 3.4956 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 3.9473 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 -3.6612 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -3.0119 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1227 -1.8513 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 -0.2937 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9258 -2.0955 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 1.7027 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1147 -1.2321 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2695 2.5537 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7918 1.0915 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 70003716 > 1 > 1 61 43 56 86 79 87 34 122 67 82 26 45 95 11 111 98 39 119 120 112 76 42 123 15 57 90 118 35 65 6 66 104 36 50 102 25 115 124 13 117 53 23 70 21 64 4 22 107 3 103 116 109 37 83 73 63 47 74 38 18 12 78 100 106 7 105 84 28 101 110 92 93 44 94 41 33 55 71 89 54 51 91 88 17 68 77 19 72 32 48 31 9 108 40 60 121 99 2 16 81 8 29 96 59 69 85 97 10 52 62 113 49 46 27 5 58 75 114 80 30 24 14 20 > 30 1 -0.57 10 0.06 11 0.59 12 -0.24 13 -0.18 14 -0.2 15 -0.15 16 -0.18 17 0.12 18 0.18 19 -0.15 2 -0.36 20 -0.15 21 0.42 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 0.33 41 0.15 42 0.15 46 0.15 47 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 > 7.2 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 12 13 14 15 rings 6 22 23 24 25 26 27 rings 6 3 14 16 17 19 20 rings 6 4 5 6 7 8 9 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 042C2C0400000001 > 61.8373 > 35.621 > 10050765 1 18051694644028666709 11646440 116 18059867181346891369 11719270 70 18341615897439747319 12107183 9 18410854395002691706 12236239 1 18113616815802347148 13673619 4 13912319096894666478 14251764 18 18334295387517997023 14344974 204 17024893673702779251 14394314 77 18338510941501735696 14849402 71 18339927142317002017 14856354 85 14490196007774845667 15131766 46 14762625393003217394 15183329 4 18334847325507502829 15849732 13 18409165515140953742 16994733 274 15051741858787936571 19315958 150 18272088314903053170 19841028 212 17604142611479451002 20554085 129 17060613391620804894 21150785 3 8718826491960103353 21267235 1 18334858291102451706 21344244 181 13479126862028565472 21403212 168 18411415094393665739 21591340 7 18343297077263588175 21774942 28 17059505028165341097 21781051 124 17968960663400149563 21792934 111 18340476812336760040 22224240 67 16415474961286735996 23576562 1 10303228224333416795 3009799 131 16487257668817190201 3178227 256 18410019853230248937 335352 9 18411698815627359245 38695281 34 18060423512977593655 4017518 198 17274831268410262070 4072396 5 18342176661217573422 4093350 32 16845015615254009166 4325135 7 10807935968261788313 4339292 15 17131260390594070503 5207 217 10447928382174547574 5385378 56 18410577245354083771 7226269 152 18060700606686287121 > 538.93 22.48 2.4 1 6.8 0.28 0.13 0.27 -8.8 -0.52 0.17 -0.35 -0.11 -0.27 > 1160.336 > 294.8 > 2 5 10 $$$$