55834646 -OEChem-04252415023D 39 41 0 0 0 0 0 0 0999 V2000 1.5269 -5.3390 0.0659 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 1.7201 1.1293 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 -1.1706 -0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 -1.5492 -0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3411 -0.5530 -0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -0.7167 -0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 1.7526 -0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 -1.8028 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -1.8750 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 -2.9727 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 -3.1174 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1078 1.1018 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -0.2998 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 -4.2151 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 -4.2876 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 -0.6218 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 2.0691 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 1.4772 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 0.7622 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 3.4122 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6789 2.8204 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 3.7879 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8083 0.9752 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 2.2895 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3462 3.3355 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 3.0169 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 0.2586 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 -3.0079 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 -3.2663 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 0.1683 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 -5.2560 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 0.7402 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0238 4.1651 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6092 3.1132 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 4.8336 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5252 0.1614 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3278 2.4984 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 4.3676 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 3.7959 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 3 13 2 0 0 0 0 4 16 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 30 1 0 0 0 0 7 19 1 0 0 0 0 7 26 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 28 1 0 0 0 0 11 15 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 14 15 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 25 2 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > 55834646 > 0.8 > 1 57 49 46 27 67 73 13 74 4 63 36 70 55 3 64 65 30 53 41 51 2 71 72 69 34 18 58 16 52 11 7 61 42 56 5 66 54 68 43 12 31 47 17 59 15 40 60 37 50 35 9 33 24 62 29 20 23 48 45 26 28 14 21 8 22 6 38 32 39 44 10 19 25 > 39 1 -0.19 10 -0.15 11 -0.15 12 0.09 13 0.54 14 0.19 15 -0.15 16 0.54 17 0.19 18 -0.15 19 0.4 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.55 6 -0.55 7 -0.62 8 0.12 9 0.12 > 6 > 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 12 17 18 20 21 22 rings 6 7 19 23 24 25 26 rings 6 8 9 10 11 14 15 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0353F81600000001 > 81.8454 > 40.6 > 10006869 2 18191296281508381019 10411042 1 17473826121905814799 10483366 6 18123203307825911990 10937287 8 18410009970098920573 1100329 8 18410853223162630042 11059845 2 18123158416780469912 11211813 163 18119266171541128684 12107183 9 18263065726722254544 12173636 292 18266455601620323742 12403260 363 18338780291190157807 12769317 202 18267012869637876285 12788726 201 17685201068982928434 13590594 115 17257662118625653947 138480 1 17906452117189628525 13944108 23 17975981959787177156 14114211 68 18118997756683680277 14466204 15 18265886969973523170 14468879 13 18260554441600262561 14508225 48 17045132559648382551 14790565 3 18410296929722949117 15081414 286 17907862803609303899 15082195 135 18195224669440109365 151778 21 18409448046759266649 15320467 1 18266459798025508789 15400415 2 18410574011107306949 16087824 20 16537360987513599293 18681886 176 17836074577558272403 18785283 64 18192149296198238819 19930381 70 18265893558469640305 20101258 96 17111295663317332250 21033650 10 17610644268695156372 21133410 127 17968380026566351756 21860390 5 17911515402811878847 22440779 20 16596239217544328258 23559900 14 18049998901394817179 245318 6 17895773896553221597 5048184 11 18410856598400672361 58902169 19 17336436685966567189 6371009 1 18266714996285962967 6700243 42 16827887715659172292 7808743 9 18193556903042057776 9777508 108 18124028190027112296 9981440 41 18336543906224679443 > 493.84 9.71 7.1 0.69 3.04 6.35 0.02 -13.17 -1.16 -1.11 0.11 -0.26 -0.21 -0.02 > 1083.797 > 264.4 > 2 5 10 $$$$