53245635 -OEChem-04252423463D 67 70 0 0 0 0 0 0 0999 V2000 1.4602 -0.5316 -2.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 3.1297 -0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 1.4051 2.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3179 -1.6171 -0.4981 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 -0.8696 -0.9620 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 1.3081 -1.2246 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8072 1.7766 0.2818 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 -2.3052 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -0.3365 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 1.0311 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -0.0664 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 -3.1322 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 2.1645 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 1.9242 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 -2.8027 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3241 -1.1494 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 2.0233 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 1.5774 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3071 -0.6075 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3204 0.7559 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 1.6012 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 2.3143 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 -3.4949 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -1.8078 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3741 1.7612 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 1.4700 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 2.1832 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9929 -3.1921 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 -1.5051 1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 -2.1971 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6344 1.6252 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1339 1.6931 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6890 0.2750 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6714 -1.8735 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7763 -0.3053 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4025 -2.2248 -1.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7014 -2.5043 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 -2.6212 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 -4.1960 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 -3.0272 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 1.8963 -2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 3.2180 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3892 -2.2167 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 2.6412 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0646 -1.2531 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 1.1790 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 1.3632 -2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 2.6523 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -4.2704 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 -1.2641 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 1.1065 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 2.4195 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8046 -3.7359 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -0.7291 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7773 2.3628 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1053 2.0643 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0648 -0.3827 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6841 0.2635 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7555 2.0138 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1736 -1.3783 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 -2.7884 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -1.2180 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4232 0.3207 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7817 -0.3551 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0554 -1.6435 -2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4075 -2.3216 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8290 -3.2243 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 2 0 0 0 0 3 31 2 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 59 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 34 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > 53245635 > 1.2 > 1 88 20 51 32 7 69 61 91 85 65 76 72 53 47 81 39 40 89 38 83 59 14 87 95 18 92 93 62 80 8 25 23 3 45 58 67 41 4 52 28 84 78 54 17 35 48 46 68 30 13 44 34 22 49 21 74 66 90 6 26 43 75 55 24 31 79 19 42 50 70 86 64 12 9 33 2 60 57 29 15 37 73 11 56 82 77 27 16 5 71 36 10 94 63 > 48 1 -0.57 10 0.09 11 0.69 12 0.14 13 0.44 14 0.54 15 -0.14 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.14 31 0.54 32 0.3 34 0.14 35 0.28 36 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 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 59 0.37 6 -0.42 7 -0.73 8 0.3 9 0.12 > 11 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 6 15 23 24 28 29 30 rings 6 17 21 22 25 26 27 rings 6 5 6 9 10 11 14 rings 6 9 10 16 18 19 20 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032C76C300000001 > 90.1839 > 45.698 > 11513181 2 18199757942944430111 11578080 2 17986375901877884968 12156800 1 17547234238555792946 12422481 6 18114758078385267080 12596602 18 17775006735224975281 12633257 1 18335139796038789344 12645989 146 17978801103311394270 12838863 1 18261382347616954707 13140716 1 18261681449729797704 13165054 235 18340188744753971439 1361 2 18336834108606473315 13692114 37 18271805756945984694 13811026 1 18334010614576446475 13947947 19 18260840318907706806 14394314 77 18342179921762987225 20028762 73 18341614793448510175 20715895 44 18410295834722638242 20764821 26 18336556001158442156 21033648 29 17988343972041301042 21197605 99 18412263960351623846 21304304 249 18113902607411133482 392239 28 18341900645070527656 4066623 53 17123373760495886631 4340502 62 18341897355125656456 513532 50 18129955455638971646 6004065 56 18410292549341798721 6036956 94 17181663299262104269 > 702.44 15.91 4.14 1.81 19.19 1.92 -0.26 0.54 2.33 0.09 -0.26 0.3 -0.18 -1.18 > 1508.145 > 386.1 > 2 5 10 $$$$