53245555 -OEChem-04262414073D 44 47 0 0 0 0 0 0 0999 V2000 -7.4192 -0.6941 0.0846 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4316 -0.8166 0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 1.8599 -0.3066 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 -1.6582 0.4192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 2.2716 -0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 2.2280 -0.3513 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 -0.8000 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 0.5751 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 0.1236 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 1.0584 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6511 -1.1468 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 -3.0659 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 0.9882 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 -1.2365 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6111 1.4654 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -0.3488 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 0.9959 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4855 0.5484 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -3.8034 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8243 -0.7492 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 1.4261 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 -1.1691 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8043 1.0064 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1432 -0.2912 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0368 -1.2935 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 2.5263 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 -1.8859 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 -3.1843 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 -3.5382 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -2.2657 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 2.5151 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 -3.7506 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 -3.4181 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 -4.8611 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 -1.4447 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 2.4395 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4196 -2.1754 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5754 1.6889 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0510 -1.6265 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0962 -0.4949 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 -2.1425 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 3.1468 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8198 1.8019 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2772 3.1726 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 11 27 1 0 0 0 0 12 19 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 53245555 > 0.8 > 1 2 > 32 1 -0.19 10 0.35 11 -0.05 12 0.37 13 0.35 14 -0.15 15 -0.15 16 0.08 17 0.08 18 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 25 0.28 26 0.28 27 0.15 3 -0.36 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.45 6 -0.45 7 0.1 8 0.09 9 0.03 > 4 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 9 10 13 rings 6 18 20 21 22 23 24 rings 6 4 7 8 9 10 11 rings 6 7 8 14 15 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032C767300000001 > 119.1555 > 47.014 > 10050765 1 18121217572271479061 10090160 65 18113897169544745087 10411042 1 17977382729760193066 10906281 52 18187945979240828249 11421498 54 17489030353272333059 11578080 2 16880465970493561775 11963148 33 18334289873187405355 12107183 9 17549548410227215217 12166972 35 17676210156513212236 12236239 1 18202284710558171929 12403259 415 18187920656119374308 12596602 18 17846502534803286889 12838862 33 18265313149647909341 13140716 1 18335980951934209426 13402501 40 18260269668162488723 13533116 47 18272652346839923960 13862211 1 18334292041828202682 14528608 73 18410575093253013533 14787075 74 18412542128282416929 14790565 3 18411420634996390485 15196674 1 18410009944308225517 15927050 60 17691971878608633093 17349148 13 17894914005424224065 17492 89 18121495757024004019 1813 80 17458916933696283613 18681886 176 18410007745791307456 19591789 44 18410290354132858406 20028762 73 18343299258469132582 21197605 99 18338239361813917435 21267235 1 18410299090159707007 21344244 181 17846512413117973886 21421861 104 18043809775879651963 21521721 280 18270966850774144769 21623969 137 18260841410119641531 22149856 69 18337408092890229553 22956985 138 17463396232299538730 23522609 53 18047785670182598876 23559900 14 18409445869046914568 239999 70 18200879478742175398 3004659 81 18335140878143421692 3178227 256 18337683026478637457 335352 9 18408608063695412734 34797466 226 17060065890342799117 350125 39 18408885105907131980 4073 2 18114187471038192603 4340502 62 18339918312048402976 474229 33 18335700571904893234 5104073 3 18408884018684450945 5486654 2 18338239374608765276 5758199 1 18340771532586306113 59755656 215 18334580100884718262 > 501.11 14.98 3.04 0.76 10.52 1.71 0 -1.99 -0.17 -2.77 0.06 -0.32 0.08 0.26 > 1105.999 > 274 > 2 5 10 $$$$