70789348 -OEChem-03282410383D 53 56 0 0 0 0 0 0 0999 V2000 2.0266 1.2011 -2.5241 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4663 0.7764 2.3479 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1627 -1.9709 1.8444 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4062 -2.2932 -0.2921 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -0.2751 0.5021 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 1.5386 -3.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 1.5018 -2.6462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 -1.9602 -0.8761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -0.4556 -2.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 -0.5063 0.9709 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9465 -0.7459 0.3145 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3576 -0.9345 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 -1.3519 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 2.0218 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 -0.9807 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -1.4442 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 -1.8155 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 -1.8617 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 2.3179 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 2.3719 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 -1.3145 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 3.3140 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 2.9640 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 3.0179 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7827 -1.4939 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0335 4.0055 2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 -0.2687 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1568 -0.2549 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3940 -0.6064 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 0.5857 1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5721 -0.6591 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4180 -0.8954 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7743 -1.0009 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6200 -1.2372 -1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7982 -1.2899 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -0.8713 -2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 -0.6760 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 -2.1480 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 -2.2267 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 2.0570 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 2.1432 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 3.1897 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 3.2856 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0783 -0.0198 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 4.9157 2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 4.2988 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 3.3444 3.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8895 1.1022 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5911 -0.4583 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 -0.8563 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6912 -1.0461 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6391 -1.4614 -2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7340 -1.5567 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 27 1 0 0 0 0 2 30 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 25 1 0 0 0 0 8 21 2 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 10 21 1 0 0 0 0 10 27 1 0 0 0 0 10 44 1 0 0 0 0 11 27 2 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 48 1 0 0 0 0 31 33 1 0 0 0 0 31 49 1 0 0 0 0 32 34 2 0 0 0 0 32 50 1 0 0 0 0 33 35 2 0 0 0 0 33 51 1 0 0 0 0 34 35 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 M END > 70789348 > 1 > 1 96 100 64 103 82 34 135 142 95 101 126 59 57 29 123 39 138 111 71 143 42 63 66 61 109 28 141 44 52 43 133 79 90 32 20 47 88 36 110 93 69 124 132 83 122 137 13 117 9 35 94 106 11 46 127 73 130 30 112 121 49 140 70 107 86 81 4 134 114 84 105 25 87 136 119 80 54 129 104 38 91 115 51 27 45 55 74 108 125 40 113 85 139 60 24 56 72 116 97 19 33 144 3 102 31 131 118 6 41 92 14 65 77 98 58 62 76 2 67 128 68 120 99 22 8 53 26 50 5 16 89 23 48 37 15 75 12 10 7 21 78 18 17 > 50 1 1.45 10 -0.49 11 -0.57 12 0.2 13 0.09 14 -0.01 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.54 22 -0.14 23 -0.15 24 -0.15 25 1.16 26 0.14 27 0.44 28 0.17 29 0.05 3 -0.34 30 -0.11 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.42 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.65 7 -0.65 8 -0.57 9 -0.76 > 8 > 9 1 10 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 2 11 27 28 30 rings 6 12 13 15 16 17 18 rings 6 14 19 20 22 23 24 rings 6 29 31 32 33 34 35 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 043828E400000001 > 79.2207 > 45.691 > 10369192 42 14189281682264072394 11456790 92 18334305241085643313 11720765 8 17676490578795985996 12156800 1 16445842291077363812 12166972 35 18260548913670981005 13782708 43 16443930356584166331 13835254 42 18128818551840956040 14040221 8 18336539440613940253 14068700 675 18334856070161430024 15001296 14 17702103771870291829 15183329 4 15357693055402024947 15849732 13 18411134732014211310 18336668 15 18261678090516954072 18365409 1 17755015294571579429 18681886 176 18130497604923516011 19026451 147 18130791187291084441 2132832 1 18260838054996029789 23559900 14 16732704973954097195 249057 3 18186801405043776483 25019877 29 16630520726496517998 3004659 81 17417543518255995685 3380486 77 17677632903227194106 392239 28 18268996384799510976 4066623 53 17967808349813676245 4112364 45 15338542951026498112 4149490 64 18198057174845208259 4394409 98 18272081657677312671 513532 50 17632304531006974172 6086070 43 18198071476220906379 7471813 234 18410296878188233065 > 673.61 16.27 3.59 2.56 22.98 4.11 1.56 -14.4 0.01 -3.43 -1.31 -1.02 1 -2.74 > 1450.685 > 375.3 > 2 5 10 $$$$