96 -OEChem-09232116193D 13 12 0 0 0 0 0 0 0999 V2000 -1.2113 -1.2087 0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 0.8243 0.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 -1.1537 -0.3217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.8018 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 -0.0168 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 0.7124 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 0.0407 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 1.6090 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 1.2302 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 1.5141 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 1.1237 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 0.0183 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 0.3187 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > 96 > 0.4 > 1 18 13 4 14 3 16 2 11 10 17 9 12 7 15 8 6 5 > 8 1 -0.57 13 0.5 2 -0.65 3 -0.57 4 0.12 5 0.45 6 0.06 7 0.66 > 2 > 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 anion 3 2 3 7 anion > 7 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0000006000000001 > 4.8564 > 25.702 > 14390081 3 18131066056270879865 16714656 1 18041283171094189069 20096714 4 18409168783711247225 21040471 1 18334862696936998733 24536 1 18261392290528911565 29004967 10 18409454699515479944 5460574 1 9151173155847160685 > 126.45 3.18 1.16 0.62 0.4 0.22 -0.01 -0.61 0.11 -0.07 0.02 0 -0.01 0.22 > 235.266 > 79.1 > 2 5 10 $$$$