69092929 -OEChem-03282409213D 33 35 0 0 0 0 0 0 0999 V2000 4.6335 -0.6403 -0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 0.0595 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 1.7367 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6094 0.2130 1.2055 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7633 1.6490 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 0.8518 -1.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7103 -0.5131 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 -0.6852 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 1.4216 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 -2.0403 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 0.5385 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -1.9253 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 -2.6555 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -0.0488 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 2.4179 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -3.0148 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0243 0.4571 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 0.2651 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8226 0.7997 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4645 1.1135 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 -2.4175 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 -3.7397 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 3.4260 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 2.3350 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 2.3748 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 -3.6745 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7737 -3.6355 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7878 -2.5370 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 0.0596 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 1.0106 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 2.5593 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7777 1.6335 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4392 1.5852 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 3 11 1 0 0 0 0 4 14 2 0 0 0 0 4 19 1 0 0 0 0 5 17 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 18 2 0 0 0 0 6 20 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 33 1 0 0 0 0 M END > 69092929 > 0.6 > 1 4 2 3 > 27 1 -0.57 10 -0.14 11 0.14 12 -0.11 13 -0.15 14 0.34 15 0.18 16 0.14 17 0.72 18 0.16 19 0.16 2 0.33 20 0.16 21 0.15 22 0.15 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.37 33 0.15 4 -0.62 5 -0.8 6 -0.62 7 -0.2 8 -0.06 9 0.01 > 2 > 8 1 1 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 3 2 3 9 cation 5 2 3 7 9 11 rings 6 2 7 8 10 12 13 rings 6 4 6 14 18 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041E464100000001 > 56.9138 > 40.698 > 10382601 240 18195827175324804643 10411042 1 17329711432336542962 10493431 412 18412269457935844193 10967382 1 18410573937938491878 11132069 177 18409722989470080048 11471102 20 18410290268207171301 11543360 7 15697994175988288360 12236239 1 17775284933405291873 12403814 3 17530960319365295661 12644460 14 18187927205849412426 13140716 1 18338796839988812800 13380535 76 18412825780781393702 13583140 156 16588569989878173396 13675066 3 17894634777095120056 14790565 3 18339091414516439080 15099037 51 18410576171801507950 15196674 1 18410856594474476494 15309172 13 18409452470743808451 16945 1 18410575059125448678 18186145 218 18342181020693690351 18219364 16 18408329899547390195 19591789 44 18195253204733571918 204376 136 18409451396706741170 20510252 161 17909829073917952203 20739085 24 18048339759248638609 21524375 3 18408885174262832719 22182313 1 18199208302498553414 231179 274 18040429967045065236 23184049 59 18408609140724518272 2334 1 18050567640557796084 23402539 116 18272645744847481700 23419403 2 14937547753288981357 23493267 7 17530961354394683841 238 59 17756943966746106365 25 1 18410007711062297327 2748010 2 18196092363917481606 335352 9 18410856534582305118 34934 24 18336258024954212528 350125 39 18121787385292170851 4072396 5 18262783078602169856 474 4 18341895147828639659 5104073 3 18337103592572466832 77492 1 17631724955709403491 81228 2 17686331380005676539 8272917 22 18197501719208141925 > 380.82 7.76 2.76 0.86 2.24 1.64 0 -3.71 -0.04 0.12 -0.01 -0.88 -0.13 -0.01 > 842.729 > 205 > 2 5 10 $$$$