69739133 -OEChem-04242421013D 41 43 0 1 0 0 0 0 0999 V2000 -2.3143 1.5583 0.3205 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 0.5448 1.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9665 -3.2725 0.6169 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 -2.7263 -0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2306 0.9362 0.6864 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4829 -1.2309 -1.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9934 2.4542 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4948 2.0856 -0.4673 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1762 -0.1726 -0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9742 -0.6134 0.6692 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4808 0.1440 -0.1465 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 -0.6207 0.3622 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2781 -1.4743 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -0.6053 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 0.7632 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 -1.4025 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 1.4863 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 -1.0068 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1303 0.0719 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -2.3642 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 -0.5903 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9593 0.2585 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3077 1.2847 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9230 0.5088 -1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7657 0.9595 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8458 1.3972 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3801 1.6266 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 -0.2868 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 -1.9396 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 -2.2683 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 -2.3206 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 -1.6750 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 1.9596 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 2.2539 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 -0.0478 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9387 -0.7524 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2868 -4.1895 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9605 0.1039 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7386 1.8178 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7324 2.2232 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9958 2.9170 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 20 1 0 0 0 0 3 37 1 0 0 0 0 4 20 2 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 6 21 2 0 0 0 0 7 23 2 0 0 0 0 8 25 1 0 0 0 0 8 41 1 0 0 0 0 9 25 2 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 35 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 26 27 2 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > 69739133 > 1 > 1 26 21 33 37 30 19 14 46 35 52 16 23 55 11 54 50 59 48 53 31 2 51 56 20 58 47 15 8 45 60 61 57 5 41 39 38 10 13 49 28 43 6 24 42 44 40 27 25 34 22 32 12 18 7 9 36 4 29 3 17 > 34 1 -0.08 10 -0.73 11 -0.49 12 0.28 13 0.18 14 -0.18 15 -0.14 16 0.3 17 0.46 18 -0.09 19 0.1 2 -0.56 20 0.81 21 0.71 22 0.05 23 0.63 24 -0.15 25 0.72 26 -0.15 27 -0.01 3 -0.65 35 0.37 36 0.37 37 0.5 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.5 5 -0.28 6 -0.57 7 -0.57 8 -0.65 9 -0.57 > 8.8 > 15 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 4 20 anion 3 8 9 25 anion 5 1 14 15 18 19 rings 5 5 22 24 26 27 rings 6 2 12 13 14 15 17 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0428227D00000001 > 50.8352 > 76.317 > 10076449 9 18272656787999658139 10299344 5 11600009860393827740 10411042 1 17832708246880116051 10835480 77 18273215322594914600 10906281 52 18130235852293664371 10940486 97 18264488562723208239 11007060 377 18342462525956933217 11135609 187 18338796715661530017 11646440 116 14129057024159294422 12236239 1 17967813843039540762 13540713 4 17915168246568853131 13668630 136 13614238178984603476 13685833 64 9511462217607210140 13690498 29 18128251379872009351 14790565 3 18051979112872175449 150020 25 17988649627594450644 15048467 5 18186239524240987700 15183329 4 17917994949219504872 15188451 53 10087639291051340570 15849732 13 18040438776571648341 16994733 274 17603864464379862889 1813 80 13470417677964165810 18608769 82 18337676412345637091 19319366 153 17749662991767285490 19427546 20 18335983172585619775 20681677 155 18334294275053207643 21150785 3 17704070694170228716 21424621 283 18040153994121947128 21792961 116 17918002659445579594 2215653 11 17561081397664163674 22224240 67 14562531782064414577 23559900 14 18130218358844798072 23576562 1 18337106886696825373 249057 3 18336266829168275165 300161 21 18334857216949385530 335352 9 18341888607258151173 3472631 163 18334582343426820102 34797466 226 17775290469681563508 4073 2 18187932815609684714 4325135 7 18409730664924927588 4340502 62 15574716863530717474 5265222 85 18342737455139661967 59755656 215 18342174462526900064 6328613 192 18410575076284530849 > 502.58 21.64 2.53 1 13.96 1.16 0.12 -13.2 7.11 -2.98 -0.04 1.12 0.04 0.19 > 1073.032 > 278.3 > 2 5 10 $$$$