19988 -OEChem-03282411533D 33 34 0 0 0 0 0 0 0999 V2000 -3.0753 -1.5668 0.4127 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5922 1.1995 -0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 2.8697 0.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3431 -2.0295 -1.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 0.6341 2.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4104 -2.6748 1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3114 -1.0133 0.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 -0.2448 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2616 0.6108 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 -0.4369 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 0.9896 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0874 1.8391 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 2.0313 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 0.3837 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 -0.1102 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 -0.3896 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 -0.3044 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4483 -0.8632 -1.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 -0.7779 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 -1.0573 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 0.9110 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 -1.3877 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6947 2.9937 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 -0.2527 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2394 -0.0944 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 -1.0808 -2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0120 -0.9292 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 2.6086 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5221 -1.4260 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 0.2887 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 1.8537 -2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8204 0.3922 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5494 -2.3509 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 33 1 0 0 0 0 5 14 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > 19988 > 0.6 > 2 1 3 4 > 30 1 1.49 10 -0.15 11 0.08 12 0.08 13 -0.15 14 0.4 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.15 3 -0.53 33 0.5 4 -0.68 5 -0.57 6 -0.65 7 -0.65 8 -0.01 9 0.09 > 4 > 9 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 1 4 6 7 anion 6 15 16 17 18 19 20 rings 6 8 9 10 11 12 13 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00004E1400000002 > 69.8391 > 45.732 > 10465860 71 18333455343523280060 11543360 7 14851883698767833243 12236239 1 17168144503772405232 12363563 72 18342463659548483470 12553582 1 18261388983636572971 12714826 92 18187089468346513459 13544653 18 17418094295744384300 13965767 371 12318645140611011002 14251764 30 17678479656082654195 14386348 63 18060421296315162078 14790565 3 17903921054682943337 15163728 17 17245534587498026845 16752209 62 18040984168503864067 16945 1 18262504910835173193 17357779 13 18202558471282904804 1813 80 18340219564737335120 19141452 34 17917436449364158255 19862831 5 17531250530595642700 20600515 1 18120342468016003720 20645476 183 17240481369183997411 20645477 70 17560783442908695588 20871999 31 18259989270715816071 21069387 34 17060044978552768773 22182313 1 18189885590804014577 23402539 116 18040716944476288222 23557571 272 18411702093246796016 23559900 14 18408881811904365656 23566358 2 18189052169174010756 2748010 2 18118105082428626153 474 4 14273749438327456404 4921388 177 18334867094925708447 7097593 13 13757811256251162412 77492 1 17168145590278019752 84936 182 7924541469497781542 9709674 26 18265887150124746449 > 400.8 9.15 2.22 1.66 4.34 0.21 -0.29 -4.02 -2.99 -2.08 0.07 0.38 -0.15 1.5 > 856.694 > 224.3 > 2 5 10 $$$$