3202857 -OEChem-05072404183D 59 62 0 1 0 0 0 0 0999 V2000 4.3778 2.9156 0.4217 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 -3.0334 -0.7132 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 1.1699 1.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 -0.8371 0.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 2.1259 0.1577 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 -0.5902 0.1877 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 3.1966 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5827 2.7975 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6243 4.3965 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6028 3.0056 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 4.0633 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 1.1922 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 0.2054 -0.3910 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4535 -0.6466 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 -1.1598 -2.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 -1.8701 0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 -0.1892 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 -0.9175 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 1.1821 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 -1.9439 -2.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -0.8825 -3.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 -1.7018 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 -3.0547 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 -1.9050 1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 -2.2149 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8429 1.5154 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 -4.2740 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -3.1243 2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 -4.3088 1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8864 0.8271 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1414 1.4574 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0095 2.6035 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 3.4765 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8187 3.4712 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 1.7722 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 4.6054 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7011 5.2919 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 2.0716 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5750 3.3131 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6351 4.9573 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 3.6619 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 2.0407 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0585 0.8233 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 -0.5143 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 1.9417 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 1.1666 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 -2.3504 -3.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 0.1766 -3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -1.4573 -4.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -1.1654 -2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 -1.9061 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 -1.0151 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 -2.8237 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 -5.1959 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 -3.1511 3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -5.2579 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7613 -0.0832 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0926 1.0895 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7933 3.2724 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 32 1 0 0 0 0 2 23 1 0 0 0 0 3 12 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 42 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 26 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 3202857 > 1 > 1 114 125 55 53 44 60 133 99 67 68 11 66 81 58 91 75 79 129 78 38 19 47 135 108 57 136 74 138 32 100 96 89 7 20 52 22 65 42 140 92 102 109 116 143 128 90 119 37 64 142 2 112 29 93 106 31 144 113 146 12 61 105 101 17 137 45 46 110 76 6 86 83 73 40 56 77 35 107 33 132 71 115 117 111 50 15 122 134 82 98 54 8 63 39 80 120 95 126 118 145 97 24 70 62 48 121 30 87 131 21 26 123 28 51 94 3 23 127 41 85 72 130 103 139 10 4 88 104 36 84 14 25 16 13 43 5 124 9 27 59 141 69 49 18 34 > 40 1 -0.08 12 0.57 13 0.5 14 -0.14 15 -0.14 16 0.12 17 0.57 18 -0.15 19 0.24 2 -0.19 20 -0.15 21 0.14 22 -0.15 23 0.19 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.11 4 -0.57 42 0.37 44 0.15 47 0.15 5 -0.73 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 7 0.3 > 10 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 26 30 31 32 rings 5 7 8 9 10 11 rings 6 14 15 18 20 22 25 rings 6 16 23 24 27 28 29 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0030DF2900000001 > 102.8342 > 35.523 > 10032420 55 18269823350070555041 10871710 139 18341331188378977957 11115154 58 17913193550283268567 11421498 54 18340189878598982327 11582403 64 18052565208325012783 12058002 1 18189353405321475486 12293681 160 18193533770315890685 12293681 4 18122347040683935630 12788726 201 18268419295222640544 13140716 1 18262798446053462944 13149001 5 17470985443341462567 133893 2 17533754062658503594 13583140 156 17683819709233127889 140371 6 18119251915990310476 15219462 58 18264508307168325070 15684973 49 18270095990980266898 16114785 44 18340495572247331585 17980427 26 18043809771226033367 19319366 153 18337952268776702281 21033650 10 18200052727940167508 21304303 282 18337099146590627364 21756936 100 18408611379067429648 229495 10 16740587106183104439 23419403 2 14522169680797513067 23558518 356 18408329886530781806 283562 15 18337947999742564485 3380486 145 17476644651554774146 3552219 110 16593965469914373352 394222 165 18051980216525770657 508706 21 18267590285563825584 6669772 16 18193572081187066640 7288768 16 18040722458549593537 > 633.42 9.21 6.34 2.26 15.62 1.13 -0.92 10.63 -2.31 -5.62 3.07 -1.81 -2.08 -1.61 > 1355.22 > 352.2 > 2 5 10 $$$$