56030403 -OEChem-04192423553D 53 55 0 0 0 0 0 0 0999 V2000 -1.7212 -2.0974 -2.3372 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 -0.5577 0.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 3.1779 -0.4919 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 0.1257 0.8691 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 1.5720 0.3486 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 -3.0968 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 -1.8967 2.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 -2.8325 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 -0.6996 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 1.3033 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 -2.3215 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 -3.0970 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 2.0182 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 -2.3395 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 -2.0750 -1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -2.8506 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 1.7632 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 3.1931 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 2.9383 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4478 3.6532 -1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 2.1457 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 1.4378 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 -1.7434 -1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 1.5477 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 0.6475 1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7216 -0.8273 -2.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8044 0.8673 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3155 -0.0328 2.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5944 0.0770 1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 -3.9567 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 -3.3977 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -2.1582 2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -1.6178 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 -2.1150 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 -3.4977 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 -0.1651 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 -1.6762 -2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 -3.0953 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 1.2739 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 3.8095 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 0.6907 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5678 3.2981 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 4.5687 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 -2.6538 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 -1.2092 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9205 2.1522 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 0.5608 2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 0.0866 -2.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 -1.3122 -3.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6961 -0.5539 -2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7995 0.9508 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 -0.6420 3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4266 -0.4521 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 9 2 0 0 0 0 3 21 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 36 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 16 2 0 0 0 0 12 35 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 56030403 > 1 > 1 25 71 75 18 55 66 35 61 15 62 27 74 45 33 73 36 22 64 83 9 81 26 20 89 60 29 19 85 54 69 46 40 58 87 37 88 48 3 14 84 68 77 30 39 47 23 53 59 32 67 21 65 82 76 78 8 42 2 34 44 52 80 63 16 24 13 17 90 86 41 56 49 57 11 51 79 5 6 31 4 10 72 50 28 70 38 7 43 12 > 43 1 -0.36 10 0.12 11 -0.15 12 -0.15 13 0.12 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.09 23 0.28 24 -0.15 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.37 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.55 51 0.15 52 0.15 53 0.15 6 0.14 7 0.06 8 -0.14 9 0.57 > 10 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 10 13 17 18 19 20 rings 6 22 24 25 27 28 29 rings 6 8 11 12 14 15 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0356F4C300000001 > 94.5359 > 40.6 > 11578080 2 16081081550397857020 12156800 1 16456917950617940959 12422481 6 17912056393141360754 12788726 201 17771066291614218271 13583140 156 17822567218685624943 13642711 20 16165786556387449149 14464042 87 17844788439130791551 14725015 67 16174249445872719193 14840074 17 18342738468952150537 15274700 242 17756424129833372000 15324884 4 17765993896298197242 16120349 306 18270114754863863745 16752209 62 17843684610533011469 17138139 8 17629467855969307791 21315764 21 17683479087923921229 21860390 5 18188224099658099034 23419403 2 17313098640215406347 23559900 14 18113339699780553952 3298306 158 18337973249961280045 35225 105 17414461650991496771 445580 8 18343304760052557059 463206 1 18271514347836096321 469060 322 17975659888853060858 6287921 2 17272303340431953807 6438718 38 17481458248699083852 6669772 16 18194147259782792460 7064713 232 17631156494991409403 7226269 152 16969973252547285784 > 569.24 7.89 5.01 2.37 3.62 0.41 0.43 2.55 -2.42 -3.62 1.59 1.93 -1.24 -3.02 > 1217.687 > 313.3 > 2 5 10 $$$$