53029063 -OEChem-03292410333D 54 57 0 0 0 0 0 0 0999 V2000 0.8564 -2.5890 -0.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 -1.9427 -0.8386 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0213 -0.7351 -0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 -0.6310 0.5112 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 1.3600 0.3098 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 -1.8767 1.0715 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 0.7995 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 -0.6009 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -1.3773 1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 -1.3693 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 0.3289 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 1.6941 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9506 0.0484 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7361 1.3449 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 -1.7768 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 3.0761 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9687 2.7173 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 3.5848 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8811 -2.1950 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 -1.2669 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 1.1004 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 -0.9631 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 -1.5302 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2255 0.8372 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6864 -0.4780 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4976 -0.3195 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3960 -0.4619 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1732 0.8252 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0714 0.6829 -1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9602 1.3264 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8925 0.3874 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -1.3026 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 -0.0295 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 -2.2999 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 -0.7885 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 0.7272 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 3.7749 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 3.1017 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 -1.7030 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 -2.8695 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4815 -2.7494 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0749 4.6540 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 -2.1114 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 2.1330 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1329 -2.5571 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8744 1.7009 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6705 -0.6990 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7084 -0.9538 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8647 1.3268 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9056 1.0732 -2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4859 2.2179 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8349 1.0449 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7173 0.9264 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9156 -0.0006 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 2 0 0 0 0 3 25 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 39 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 53029063 > 1 > 1 54 50 20 70 67 48 45 61 17 42 73 34 71 68 39 5 44 23 59 43 37 58 3 55 49 26 16 2 64 14 28 12 57 65 46 24 62 35 19 72 47 21 29 53 10 66 8 69 36 22 18 51 30 25 60 9 27 32 33 31 41 13 4 11 56 6 38 63 7 52 15 40 > 45 1 -0.57 10 0.57 11 0.3 12 0.18 13 0.09 14 -0.15 15 0.57 16 -0.15 17 -0.15 18 -0.15 19 0.44 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.48 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 6 -0.73 7 0.12 8 0.12 9 0.36 > 7.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 6 13 20 21 23 24 25 rings 6 22 26 27 28 29 30 rings 6 7 12 14 16 17 18 rings 7 4 5 7 8 10 11 12 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 032928C700000001 > 114.7791 > 45.686 > 10050765 1 18123472670319328322 10165383 225 17749102272051266447 10670039 82 17458335348085499695 11135926 11 18410290286036075471 11578080 2 12902701401407427390 12104220 1 18130510751966245185 12166972 35 17894354401192402173 12645989 146 18268708489031477711 12788726 201 18336540521610946201 12838862 33 18340190952271896602 13402501 40 18408884045166189669 13914758 101 17676203559511646466 14068700 675 17561080332718548825 14279260 333 18338794516490639735 14294032 229 17896599483725430325 14931854 50 18264188272397048965 15064986 266 18270405980144342892 15131766 46 16300943358276131476 15183329 4 17603857918954653139 15276724 80 18341047411098888525 16087824 20 18338799997492148569 16992727 255 18114461150660304341 17980427 23 17346056536102904257 19841028 212 17531239510433002466 20642791 13 18271255901941510592 20737093 133 17620186977590457936 21236236 1 18342179933803350353 21279426 13 18335700563810765813 21792961 116 18186801379310415403 23559900 14 18339919432855720833 3004659 81 18040996276211603160 3009799 131 18410855464507726562 335352 9 18410855477956832231 350125 39 18412827997369386952 4098825 35 17603870043626107876 4144715 1 18045223996877797531 484989 97 18408887360322234024 504579 68 18188224164900325404 5104073 3 18342454791480169986 57527295 17 18041264531495930699 59567204 34 18409448068619062589 5969126 39 18343581828372184068 59755656 215 18336546031943567407 6009941 240 17822013124954989259 7226269 152 18333449833644351961 > 605.41 21.22 2.97 1.01 15.38 1.61 -0.18 -2.41 -2.63 -1.77 0.42 -1.46 -0.11 0.81 > 1316.081 > 325.8 > 2 5 10 $$$$