60367312 -OEChem-04192417353D 58 61 0 0 0 0 0 0 0999 V2000 3.7859 -2.3631 2.0559 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8633 0.3442 0.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4286 0.8730 -1.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9731 3.3069 -0.7032 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 -0.6210 -0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -0.6873 1.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 1.2211 0.1979 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5368 -1.1128 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 0.8422 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.2949 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5554 -0.1300 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 0.3764 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3387 -1.1743 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2177 0.7221 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 1.7028 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 1.8260 -1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9903 -0.6256 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5037 2.2537 -1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6651 0.3503 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9356 1.3808 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0215 -0.9534 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6724 2.1510 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 -1.9790 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0198 0.5269 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 2.5879 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6453 1.7340 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9160 2.7647 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 -2.6940 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 -2.2086 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 -3.6389 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0165 -3.1532 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2240 -0.0491 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 -3.8684 -1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 -1.2353 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 -2.1047 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4683 0.8463 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 0.0664 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 -1.0650 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 0.2991 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 2.2695 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1101 -1.5777 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2381 -0.7745 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 3.0152 -2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 -1.3821 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9941 -0.8270 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 0.3023 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6031 -0.2635 1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 3.4319 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7002 1.8717 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4047 3.7036 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1375 -2.5317 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -1.6778 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2283 -4.1969 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -3.3350 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3983 -0.9887 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5049 -0.1547 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8465 0.7285 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 -4.6049 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 32 1 0 0 0 0 3 12 2 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 38 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 7 46 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 33 2 0 0 0 0 30 53 1 0 0 0 0 31 33 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 60367312 > 1.2 > 1 20 87 4 81 64 69 33 57 51 6 83 26 42 58 16 65 32 71 80 25 35 72 39 56 74 24 54 38 27 78 21 68 92 29 60 85 37 93 10 17 75 36 13 82 90 63 61 12 48 5 67 28 45 53 3 79 70 66 34 9 22 73 40 86 94 31 55 52 88 77 43 50 2 15 14 44 41 59 76 49 89 30 11 91 18 8 84 19 47 46 23 62 7 > 46 1 -0.38 10 0.12 12 0.54 13 0.5 14 -0.15 15 0.09 16 -0.15 17 0.28 18 -0.15 19 -0.14 2 -0.56 20 0.12 21 0.29 22 0.54 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.28 33 -0.15 38 0.37 39 0.15 4 -0.57 40 0.15 43 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 58 0.15 6 -0.55 7 -0.55 8 0.3 9 0.09 > 9 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 6 19 20 24 25 26 27 rings 6 23 28 29 30 31 33 rings 6 5 6 9 10 12 13 rings 6 9 10 14 15 16 18 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 039921D000000001 > 100.9563 > 50.774 > 10622 236 18266173010775295551 11007060 377 13254796832711233244 11135926 11 18040992913052075118 11524674 6 17917433078146673077 12559416 138 18187640336115125883 14279260 333 17748829587701752754 14394314 77 18334858294669769944 15250474 111 18335985350175918623 15264996 74 18130497596908464383 15274700 242 17531514387669630610 15320294 125 18335145267779307655 15537594 2 18186805751154463219 15728490 51 18335420162960903634 16110190 28 18335144154950137553 18608769 82 18410570670439447600 19315958 150 18130232531988564667 20511986 3 18186801374873244049 208703 8 18336828718655391683 21033648 29 15410074940526947055 21703447 108 17840301448342356145 21795232 338 18201432610431674834 24771293 8 18261391200710148220 3146121 3 18266457793135358340 397830 11 17917422190267641984 4403749 210 17846770841315289806 44880168 125 18197210348084254863 4625314 4 18342177753020221412 484985 159 18410564111966384231 5028188 123 18341619231293821956 5080951 261 18340757196169881037 508706 21 18131084748833742071 6691757 9 18130790036883368937 68570916 9 18337956800648038580 9953998 17 18272087189014966776 > 650.42 22.43 4.15 1.59 47.28 2.3 0.13 3.37 -7.3 -9.54 1.66 -0.06 0.52 -3.8 > 1395.16 > 360.5 > 2 5 10 $$$$