64312709 -OEChem-04232423563D 40 42 0 1 0 0 0 0 0999 V2000 2.7114 2.8428 0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4677 -2.2381 0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 -0.0835 0.2863 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 1.7152 1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7294 1.7350 0.9535 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2905 1.2745 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 0.4463 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 -0.4140 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 -1.0138 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 0.1221 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1368 -1.5679 -0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 -0.4912 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4929 -1.0370 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 -1.8781 -1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 -0.7462 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 0.2668 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 0.7699 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 -0.2433 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4999 0.5147 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6307 -1.5552 2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 1.5809 -2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 2.7086 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5057 1.0185 2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 1.8854 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 1.9537 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 1.3029 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0647 0.7834 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -2.2465 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6253 3.6521 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5055 -1.2758 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 -2.7772 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 0.4644 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9913 -0.4340 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5063 0.9023 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 -2.6156 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -1.2162 2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4325 -1.4608 2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 2.6340 -2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2461 1.2343 -3.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8805 1.5018 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 64312709 > 0.6 > 2 23 25 26 18 19 12 6 13 7 20 9 17 11 14 1 8 24 4 10 16 21 5 22 15 3 > 28 1 -0.68 10 -0.15 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 0.14 27 0.15 28 0.15 29 0.4 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 5 0.42 6 0.3 7 -0.14 8 0.12 9 0.54 > 2.8 > 6 1 1 acceptor 1 1 donor 1 2 acceptor 6 12 15 16 17 18 19 rings 6 3 4 5 6 7 8 rings 6 7 8 10 11 13 14 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03D5558500000002 > 71.8361 > 30.47 > 10062212 137 16415480445944180839 10165383 225 17896896369655623749 10366900 7 18187364324815777963 10369192 42 17760382371609183772 10498660 4 17604420795999301669 11471102 20 18202004330708256066 11595378 159 15502371189120316229 11796584 16 17749389209863004626 12186901 62 17676491622846850367 12236239 1 16559033779235894059 12403259 415 18333448738375145309 12422481 6 17972292257412003032 12553582 1 17916880036435234198 12623949 98 17766874940379003687 13134695 92 17846494820889171960 13140716 1 18057883744127749258 13583140 156 18186799201292634514 13782708 43 18334867138282187427 13965767 371 14926465552744620543 14251757 17 18336266756010873624 15806764 133 18260838093851111221 15961568 22 17315360485773449340 16945 1 18201727275347806226 17349148 13 16272206388247382927 17357779 13 18272089340614266316 17818456 19 15767550226216788138 1813 80 17273718476215481190 18186145 218 18411412908439512515 18219364 16 18341057401298651891 200 152 17346314873462965218 20511986 3 16200137764659546664 20626108 58 14979372054760233693 20645477 70 18273214214028894598 21033648 29 18335129899838027317 21065201 7 17749110001821540707 21639500 275 17917424379967551200 21756936 100 14274324461560748782 21792961 116 18262254226916922582 22112679 90 16128385873519330979 221357 26 18200585905022063165 23175994 123 18269570367890782406 23402539 116 17774164479258621798 23493267 7 17530963557802226665 23503958 25 17894629249456639261 23526113 38 18336832978798439962 23557571 272 17967817184123163845 23559900 14 18114184082356663238 238 59 18128796664328880421 25 1 18343016700801336698 3082319 5 16559028320200423125 341906 21 16950551169599340853 46194498 28 18335704991495066484 495365 180 17774145929273615800 5161694 15 18408038498474087948 5281201 14 18409449189093733301 6049 1 18261965131807852809 633830 44 18343015571757772237 7399639 24 17406545282866433083 7471813 234 16988839454449875616 7615 1 16271928233216945595 77492 1 16487262079400599379 7808743 9 16951405421420168093 9849439 229 16374640023250700765 9971528 1 17561081385174959202 9981440 41 16409530077597625939 > 415.45 9.07 2.19 1.78 1.05 0.53 0.16 0.23 2.78 -1.53 -0.21 1.68 0.23 2.74 > 901.775 > 226.5 > 2 5 10 $$$$