53364533 -OEChem-04162409143D 59 63 0 1 0 0 0 0 0999 V2000 -4.3067 -0.2198 -2.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3629 0.4102 1.2876 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -0.9672 0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 -0.6384 -1.3945 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7756 -0.7960 -2.6754 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 -0.7552 -2.6866 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 -0.6416 0.5909 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6492 -1.2317 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 -2.7377 2.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 -3.1607 1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 -1.9830 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5661 0.8600 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 -0.6164 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8203 1.3649 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 1.7316 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0458 2.7413 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 3.1080 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0171 3.6129 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 -0.4147 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 -0.5168 -1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -0.3812 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -0.7420 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 0.1112 -1.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 -0.1179 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -0.6102 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6139 0.2429 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 0.0174 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9338 -0.8494 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 1.0157 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2681 -0.7174 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 1.1477 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0612 0.2812 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1167 1.4524 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9857 -1.0948 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6910 -1.0249 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0308 -0.7492 2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3287 -3.0528 3.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2672 -3.2685 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6032 -3.9189 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4485 -3.6398 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 -1.5047 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 -2.3834 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6301 0.6959 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5564 1.3652 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0225 3.1344 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9633 3.7866 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1929 4.6846 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 -0.1899 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -1.1335 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 0.3954 -2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -0.8772 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 0.6022 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3638 -1.6605 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 1.7323 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6866 -1.3992 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0777 1.9488 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1292 1.4082 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7135 2.4406 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2067 1.2978 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 44 1 0 0 0 0 16 18 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 53364533 > 1 > 1 43 47 12 10 45 41 3 46 37 24 44 16 36 27 9 31 22 7 32 26 6 19 33 30 17 18 23 40 35 4 2 25 39 11 20 14 15 8 34 5 13 42 28 29 21 38 > 42 1 -0.57 11 0.3 12 -0.14 13 0.64 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.3 2 -0.36 20 0.17 21 0.05 22 -0.15 23 -0.15 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 0.08 33 0.28 4 0.56 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.23 7 0.44 > 7.2 > 7 1 1 acceptor 1 2 acceptor 5 4 5 6 19 20 rings 6 12 14 15 16 17 18 rings 6 21 22 23 24 25 26 rings 6 27 28 29 30 31 32 rings 6 3 7 8 9 10 11 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 032E473500000001 > 112.8456 > 35.525 > 10 15 18130788949228092000 10029044 110 17702103561776643113 10554248 39 15195014799740243692 10625338 86 18131915966280431168 10930396 42 18411429419391084161 11315181 36 18409158940068536183 12104220 1 18114177536145859620 12218070 45 17749393731630416251 13560911 23 18336540603468765761 13782708 43 15791726425918019566 13911987 19 16558750071277012121 14118638 360 16272205297452498935 14849402 71 17896328089796397940 14904525 67 18201151165826671616 14950920 106 18187932836841395197 15183329 4 14273448211117859600 15289351 153 14764630803475914046 15326921 28 17533770512879847485 15461852 350 17418085538322055005 1754908 1 17749378309567992024 17780758 139 18187085070590282587 18603816 31 15936421060922404433 18643901 69 8430308036111236577 21033648 29 18059590048676906655 21095123 293 18272932769982910896 21130935 74 18040436611977268410 21133410 221 18201706380438634825 21150785 3 11239995659634984428 21756936 100 18341891892407193487 21792965 106 16987721173820057432 21796203 349 15431189909923238053 21814621 53 18270694073312423538 21867018 265 9799684909514057072 21927370 108 15502373384138813900 22149856 69 17821727192619506208 22288116 15 11959723880733725477 23522609 53 17024905668812433965 23576562 1 13757488103228692648 3103668 31 14331684982091122709 312425 54 18040157301072996986 3178227 256 16081092559153384296 3525247 154 17488457473334328153 3663271 9 18041284352278728112 3711267 37 17917714656440865920 4169191 19 15913612770113932798 437795 83 16200156439278103553 44802255 64 17418089915072954623 4616759 239 18408605885344998153 4938544 92 18343582954022692463 5104073 3 17968100875244860180 54728670 133 14707479228493215783 58083652 198 17894900871852525476 6009941 240 18408604747041494665 6201320 82 16987735506126866441 6289498 60 17416948674002023064 636775 8 12685098047471267024 6636798 310 18116160042296485323 9953998 17 17894629257782459387 999808 66 14273459162630557097 > 647.46 27.92 2.8 2.07 52.01 0.89 -1.19 12.79 16.05 -8.55 1.82 -0.81 -0.64 -0.01 > 1423.445 > 348.8 > 2 5 10 $$$$