2762720 -OEChem-03292401383D 57 60 0 1 0 0 0 0 0999 V2000 3.6299 -2.7210 -0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 -1.1647 -0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 0.2391 0.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 0.4899 0.7095 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 -2.8109 -1.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 3.4062 0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8331 3.5591 0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8031 3.1838 -1.9908 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5055 -0.6183 0.3665 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9962 0.1121 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 0.8224 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 -0.5251 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4418 -1.0463 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 2.2060 1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 -1.6749 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.7268 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1553 0.4884 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 -1.6047 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 3.2688 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9627 -0.5171 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 -1.3390 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9465 -2.1096 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 -2.5110 -1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 0.3935 -1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 3.2060 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 -0.5163 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2914 -2.0986 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 -0.4951 1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6499 -1.2750 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6326 3.3793 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8195 -1.5930 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 2.3449 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 2.3459 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 0.7996 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7441 -2.7319 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 1.4786 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2465 0.4167 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 3.1596 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 4.2569 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 -0.6460 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7060 0.4540 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4870 -1.2915 2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3321 -2.9735 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0288 -0.5881 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 0.5602 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3085 1.1527 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 2.2632 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1804 4.0138 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 -3.4531 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 0.0888 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0320 -2.7056 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0016 0.1343 2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6864 -1.2440 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 3.7124 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7139 3.5384 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 3.1800 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 3.0368 -2.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 34 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 49 1 0 0 0 0 6 25 1 0 0 0 0 6 30 2 0 0 0 0 7 30 1 0 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 20 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 35 1 0 0 0 0 17 24 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 25 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 27 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 2762720 > 1 > 3 160 153 250 173 685 672 480 223 26 495 485 443 156 5 30 206 546 176 465 165 143 521 293 710 665 86 394 50 130 635 195 261 65 629 112 152 118 13 157 315 388 649 560 231 12 325 301 187 14 31 373 184 466 146 42 141 390 270 413 669 499 52 359 4 142 382 551 167 424 69 166 327 507 233 93 425 613 299 170 76 22 38 27 66 283 403 222 227 116 431 229 123 191 60 326 147 578 114 241 696 527 731 493 29 475 446 171 202 307 163 226 49 77 78 459 20 589 43 558 377 15 24 181 1 216 556 144 402 196 111 25 11 247 16 9 296 47 46 210 113 62 366 200 57 10 352 6 33 433 > 37 1 -0.57 10 0.28 11 -0.04 12 0.39 13 0.15 14 0.14 15 0.63 16 -0.04 18 -0.05 2 -0.28 22 -0.15 23 -0.3 25 0.25 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.6 30 0.55 34 0.4 35 0.15 4 -0.62 43 0.15 49 0.27 5 0.03 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.4 56 0.4 57 0.4 6 -0.7 7 -0.85 8 -0.85 9 0.06 > 7 > 15 1 1 acceptor 1 20 hydrophobe 1 24 hydrophobe 1 3 cation 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 4 6 7 8 30 cation 5 2 4 10 12 15 rings 5 5 18 21 22 23 rings 6 2 3 10 11 13 16 rings 6 21 22 26 27 28 29 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 002A27E000000003 > 74.3457 > 76.39 > 10290309 65 18200033928383380006 10688039 33 18260830410212328861 10940486 97 17985546899226116943 11014199 57 18053098712020036847 11421498 54 18040994042464970210 12156800 1 18121529906509039397 12293681 25 17270330773163226102 12293681 4 18187373167773801939 12553582 1 18339353167002722442 12788726 201 18261108569516492090 13009979 54 17915189133501429819 13402501 40 18266740174186501585 14117953 113 18343302583516838693 14856354 85 18335429022682824838 15276724 80 18410576232058112068 1601671 61 18130793386399183954 16993438 75 18264202514044494993 1813 80 18409736187572414230 18336668 15 18201725097725554225 18603816 31 15338838625766495806 20587220 17 16907233474321170097 20739085 24 18194116545559067672 21049683 271 18120382204952458484 21267235 1 17916032433161224891 21360443 126 18189612744580366101 21641784 216 18114476608162817092 22182313 1 18129667379012378318 23559900 14 17916579998193489787 24771293 8 17843956182191071496 350125 39 18412267254681223681 352729 6 17766274280574806354 4409770 3 18338224952271881717 469060 322 17968672535455482129 474 4 17905603655639273435 513202 73 18263650567169714346 5171179 24 18270949267073202392 7164475 11 18409731717228779870 7237137 82 18409173199186086812 > 576.65 13.09 4.38 1.47 9.43 5.04 -0.1 -6.02 1.47 -4.71 -1.67 0.14 0.1 0.21 > 1254.366 > 313.6 > 2 5 10 $$$$