43955015 -OEChem-04262401233D 50 53 0 1 0 0 0 0 0999 V2000 2.5536 -1.1903 -0.6335 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 -2.2504 -0.7409 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 -0.3660 -1.7857 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 1.6304 -0.5789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 1.4098 1.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8249 2.3796 0.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6423 1.1366 -0.3554 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 0.2991 -0.1062 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8644 1.3257 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4322 0.0016 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9856 1.8662 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1855 -0.5654 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5773 0.6361 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0091 -0.1761 0.7596 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8357 0.5609 1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 -1.9158 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 0.9031 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 -1.1309 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 1.1950 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 1.1589 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 0.6701 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -3.3071 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 -1.8017 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5193 0.6816 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 -3.9394 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 -3.1892 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1355 1.7156 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 2.2621 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 2.0010 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1426 0.1866 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6706 -0.6920 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6483 2.6155 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7558 2.3296 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0589 -1.1461 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5349 -1.2355 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1645 0.5224 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6639 0.7253 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 -0.8849 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 0.9029 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 1.3689 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2972 -0.1149 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 1.8552 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 0.2439 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 -3.9226 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 -1.2793 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9822 0.0275 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 -5.0183 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3456 -3.6812 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1704 2.0239 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1251 3.0623 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 39 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 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 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 43955015 > 0.8 > 1 17 112 146 178 70 160 142 143 184 119 170 77 87 129 117 175 94 38 110 89 134 31 148 86 90 149 10 108 88 101 150 47 107 49 36 168 165 99 44 114 135 147 136 151 56 174 139 68 140 171 144 29 98 18 96 109 181 162 133 30 113 169 60 48 104 14 85 26 179 97 166 59 76 57 182 13 128 92 173 19 45 153 52 79 9 65 177 154 66 58 186 122 21 132 80 71 164 180 6 102 4 62 123 111 155 74 69 28 116 138 145 61 73 172 5 103 24 23 120 91 137 25 27 158 12 131 84 83 176 183 141 156 50 105 46 72 64 2 161 54 34 81 118 127 100 126 159 152 20 7 51 163 185 78 125 115 167 63 93 42 124 33 16 75 82 106 32 39 157 37 41 3 67 130 22 53 8 121 40 95 15 55 43 35 11 > 32 1 1.2 14 0.29 15 0.06 16 -0.01 17 0.36 18 0.12 19 0.57 2 -0.65 20 0.57 21 -0.04 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.01 3 -0.65 39 0.37 4 -0.28 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.57 7 -0.73 8 -0.48 9 0.3 > 6.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 4 21 24 27 28 rings 5 9 10 11 12 13 rings 6 16 18 22 23 25 26 rings 7 1 8 14 15 16 18 20 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 029EB34700000001 > 68.1828 > 50.778 > 10090160 65 18408881811361189429 10319688 67 18128232628397450432 10411042 1 17473825026605154586 10493431 412 18410293631166531488 10835480 77 18261948536977998117 10906281 52 18270411593059573476 1100329 8 18267584787187879033 11135609 187 18412542111229609745 11136131 41 18261100838275705538 11719270 70 18338226090211290523 12107183 9 18261944177680755138 12597179 24 18272937141320264486 12925494 130 17840293747419295232 13631057 29 18200305646058914111 13692114 37 18057868333231566823 13911987 19 18409174328541166829 14765038 42 18059029319590946523 14767858 380 18271796952489478325 14787075 74 18202565064379522617 14790565 3 18409450301680368045 15131766 46 16517670298266076948 15849732 13 17894630374569174964 15927050 60 18410853278539165294 16728300 4 17172334652581522706 173720 79 18113896074365098906 18608769 82 18267306607337372587 19319366 153 18342449309883873871 20567600 254 18410851057802553204 20715895 44 18409449206880218268 20775438 99 18202561761175951470 21049683 118 18194374871110160920 21054139 6 18341321284716851303 21236236 1 18339641269082322231 21360443 126 18334291003068791175 21521721 280 18413114952755808313 22149856 69 18264513736354679433 22393880 68 18125161533428231517 23559900 14 17902788557921786891 23569917 315 18413110541693610990 249057 3 18408041828134129812 27425 322 17531533204316634872 3178227 256 18337400421930991153 335352 9 18411420593032908150 350125 39 18266180715455448993 4073 2 18335423431736977705 4258327 124 17970362614082925588 4340502 62 18411419505519887332 474229 33 18408602574246887523 484989 97 18338250296452551742 5171179 24 17483949746600944515 5486654 2 18412263956156831169 59755656 215 18272931630676600885 59755656 520 18335976545065810991 6669772 16 18343585118538848406 > 540.77 14.09 3.54 1.08 10.78 3.72 -0.04 -10.7 -1.81 -0.96 0.01 -0.05 -0.17 0.29 > 1156.013 > 298.1 > 2 5 10 $$$$