55765259 -OEChem-04252402443D 53 56 0 0 0 0 0 0 0999 V2000 -5.5179 3.4905 -0.1090 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 3.2205 -0.9611 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0662 2.0738 -2.2581 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4772 2.1911 -0.1319 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4503 1.6287 1.2927 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 -2.9632 -1.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 -2.1127 0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7178 -1.6924 1.5956 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 -0.6276 -1.0929 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 0.0874 -0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5442 -1.3738 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0527 -0.1150 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9701 -2.3238 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7850 -0.3429 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7102 -1.6191 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 1.2005 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4315 0.6831 2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 -3.7808 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 -1.8367 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 -0.4311 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6013 2.2367 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3253 1.9798 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 0.8522 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 -1.5417 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 1.0252 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 -0.0853 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -1.3686 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 2.0594 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 -0.9001 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 -0.4008 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4873 0.8575 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3608 -1.1940 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7877 1.3226 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6613 -0.7289 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8747 0.5294 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 -0.8001 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 -2.5112 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1581 -2.1466 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 1.4211 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7326 -3.9965 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4535 -4.2786 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8569 -4.2290 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9954 0.4841 2.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 0.2195 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8156 2.7998 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 -2.5663 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 2.0216 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -2.2759 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 1.0555 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2158 -2.1750 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9536 2.3023 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5078 -1.3458 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8873 0.8918 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 31 1 0 0 0 0 6 19 2 0 0 0 0 7 29 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 44 1 0 0 0 0 10 26 1 0 0 0 0 10 29 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 39 1 0 0 0 0 17 22 2 0 0 0 0 17 43 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 50 1 0 0 0 0 33 35 1 0 0 0 0 33 51 1 0 0 0 0 34 35 2 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 M END > 55765259 > 1 > 1 47 149 143 103 137 127 8 158 122 56 85 124 107 123 28 76 78 171 52 159 150 45 100 121 29 168 125 94 35 111 65 41 27 98 110 74 142 157 58 75 145 40 68 34 53 161 154 70 170 153 131 44 81 128 109 51 88 167 84 21 140 151 119 169 104 54 20 82 152 147 22 80 39 89 24 57 160 132 139 90 55 63 120 77 42 101 156 59 165 69 113 172 162 163 46 129 71 112 102 19 144 87 50 49 61 105 17 23 135 155 33 138 141 91 166 96 48 72 79 26 130 114 36 116 37 31 95 118 136 62 73 99 43 18 106 14 66 86 115 25 83 148 9 16 11 97 126 30 67 10 164 146 134 2 133 13 108 38 32 60 64 7 12 92 3 6 117 5 93 15 4 > 47 1 -0.19 10 -0.55 11 -0.18 13 -0.33 14 -0.15 15 0.24 16 -0.15 17 -0.15 18 0.18 19 0.57 2 -0.34 20 0.12 21 0.19 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.12 27 -0.15 28 1.16 29 0.54 3 -0.34 30 0.09 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 38 0.27 39 0.15 4 -0.34 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.19 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.57 8 0.03 9 -0.55 > 8 > 10 1 10 donor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 donor 5 8 11 12 13 14 rings 6 12 14 16 17 21 22 rings 6 20 23 24 25 26 27 rings 6 30 31 32 33 34 35 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0352E90B00000001 > 85.1181 > 50.839 > 10 15 18342176652506079074 10076449 9 13912613744910106636 10190108 129 18113621158288999450 10554248 39 14548746101586896940 10577160 183 12175628335203399108 11135926 11 18113612365826637282 12422481 6 18411419492634907709 13111901 25 18334019423670740380 13383668 254 16486389102614613192 13782708 43 14562526288948617298 14394314 77 18408885105263619024 14856354 85 17968100854171528271 15021287 119 17313108574701310669 15274700 242 17968360261585056762 15444296 121 18188217605536354027 15461852 350 17131825495887324871 16110190 28 18409171021600211789 17780758 139 18408323294241265979 18603816 31 15575007195263171425 18608769 82 18335136480339523144 19315958 150 17845662451642141559 19611394 137 18413672396535516544 21033648 29 17560256760070767223 22288116 15 8790884094477345770 23522609 53 17750541570551252676 23576562 1 12391210747986686410 24771293 8 18341608278895478716 2747138 104 18187926218644789234 2838139 119 14764347145532178163 3383291 50 17822576108989042506 4169191 19 17632859706995437958 4938544 92 18040711429859749253 5028188 123 17916871339648277540 5104073 3 18409725153696117834 54039377 194 11097867289566593729 552612 73 18130213956856897000 58083652 198 17385721452039114077 6086070 43 16558451063600156417 6201460 15 13628372530426441153 6328613 192 18060135440308155946 7226269 152 17632579336094296107 9953998 17 18411702063023970729 > 657.23 24.66 3.36 1.45 39.69 0.06 0.06 2.34 13.53 -5.88 -0.24 -1.71 0.31 0.47 > 1453.552 > 352 > 2 5 10 $$$$