440443 -OEChem-09042100123D 38 38 0 1 0 0 0 0 0999 V2000 -3.4646 -1.2592 -1.8216 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8285 -1.2155 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.8536 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0929 -1.6361 -1.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -0.5208 1.5713 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7575 1.6032 0.7791 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0927 1.6262 -1.2724 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7598 -0.7201 1.2423 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 -0.1579 0.1273 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7959 1.3611 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 2.1790 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3196 1.7963 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 1.2741 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 0.9851 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 -0.9247 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2359 -1.9497 1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.5094 0.7650 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2383 1.2944 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 -1.3724 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 -0.4949 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8929 1.6107 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 1.6806 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 3.2418 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6244 2.0763 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4357 -0.2781 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 0.0372 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 1.5919 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 1.3105 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 1.6819 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 -0.8501 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 -2.5739 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 -2.1893 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 -2.0723 2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 1.0875 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 -0.1463 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 -1.6879 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1951 -1.7536 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 -2.4232 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 37 1 0 0 0 0 2 15 2 0 0 0 0 3 19 1 0 0 0 0 3 38 1 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 34 1 0 0 0 0 M CHG 1 5 1 M END > 440443 > 1 > 10 574 75 197 284 231 86 158 20 113 499 362 19 21 92 545 189 16 35 8 130 203 183 45 32 121 31 347 448 77 40 42 551 14 302 38 162 466 133 13 528 135 37 368 33 512 56 64 354 23 11 413 523 51 373 7 41 215 319 129 389 144 34 540 299 217 458 220 323 48 187 9 3 429 436 293 567 531 282 70 28 84 386 266 463 66 123 52 72 219 391 6 380 120 17 57 18 285 547 369 491 24 89 218 236 62 228 239 55 440 535 4 412 309 564 81 80 60 462 157 171 102 292 39 83 67 2 151 112 29 1 415 360 117 166 199 128 > 26 1 -0.65 11 0.18 12 0.01 13 -0.33 14 0.18 15 0.66 16 0.5 17 0.33 18 0.08 19 0.66 2 -0.57 25 0.45 26 0.45 29 0.27 3 -0.65 34 0.15 35 0.36 36 0.36 37 0.5 38 0.5 4 -0.57 5 -0.91 6 0.03 7 -0.57 8 -0.99 9 0.56 > 8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 8 cation 1 8 donor 3 1 2 15 anion 3 3 4 19 anion 3 6 7 12 cation 5 6 7 12 13 18 rings > 19 > 1 > 1 > 0 > 0 > 0 > 1 > 3 > 0006B87B0000000A > 19.4686 > 66.087 > 10968037 57 17988371377341743647 11552529 35 15913028954856194462 12346177 29 18263638481279384293 12363563 72 18408328791023912371 12553582 1 18338535125898297857 12596599 1 17274553039537282654 12596602 18 16128367229272293354 13544653 18 18411703192346817552 13583140 156 17131534073149424856 1420 369 18341613741476518623 14251764 30 16915401913632762942 14289901 80 18060700598054511840 14429115 67 17917712426729820631 15342168 16 8790622411443106003 15880784 105 17561361781714205186 17357779 13 18409167705669506030 17834072 14 18410288116560450721 18186145 218 12324537389460006756 18981168 100 10954031462441341693 193927 3 18334866025642200251 20403669 9 18335421270271578211 20442098 301 18271806770373149580 20645477 70 18190179164513323709 20671657 53 17749383788938803165 21069387 34 18339076103215497949 21673915 165 18202556293987829758 23559900 14 18340194263170137680 25 1 9151176467409552556 2637199 183 11170183229438278093 3797600 57 15480977076060066400 463206 1 18197490943019892359 9709674 26 18409451400991165656 9882013 296 17275382140081721564 > 347.61 8.62 2.47 1.47 0.93 0.17 -0.06 -5.39 -0.13 -0.27 0.07 -0.3 -0.53 0.27 > 702.313 > 203.2 > 2 5 10 $$$$