122357 -OEChem-03292407473D 21 20 0 1 0 0 0 0 0999 V2000 -2.6122 0.2326 0.1356 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 -0.2070 0.5464 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9002 -1.7355 -0.8236 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 -0.2637 1.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 -1.0948 -0.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 1.2198 -1.1203 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 0.8185 1.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 1.5829 -0.7178 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 -1.1039 0.1607 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2763 -0.7713 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 0.1247 0.7034 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0292 1.1978 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9433 -1.8239 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7343 -1.6924 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 -0.0949 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 0.5764 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 1.6665 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -1.9370 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 0.5087 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1682 -1.0905 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 1.7025 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 10 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 M END > 122357 > 0.6 > 2 32 17 19 4 33 15 7 23 31 1 30 20 25 22 3 34 12 24 6 27 18 9 26 14 11 28 8 5 13 29 10 16 21 > 17 1 1.51 10 0.28 11 0.34 12 0.45 17 0.06 18 0.4 19 0.4 2 -0.55 20 0.5 21 0.5 3 -0.68 4 -0.68 5 -0.77 6 -0.77 7 -0.7 8 -0.57 9 0.28 > 5 > 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 1 5 6 7 anion > 12 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 0001DDF500000002 > -18.5709 > 45.726 > 10149128 111 18341622528721292905 10857977 72 16515697632291570893 12162725 195 18260539026651081809 12696612 119 17967253104524798060 12932764 1 17968663718093234547 15775835 57 18338240465271852581 170605 34 18260552272488445744 19973954 147 18336263418958668477 20715346 28 15647047179259724211 21028194 46 18341039817754984074 21524375 3 18192429890870034508 230 275 18339919325201339642 23552423 10 18342740663538442679 3248919 1 18343014484914801011 8030462 33 17489866016642948427 > 209.72 5.85 1.52 1.08 2.23 0.01 0.12 -1.42 0.52 -0.65 -0.46 0.06 -0.11 -0.38 > 385.753 > 132.7 > 2 5 10 $$$$