44422901 -OEChem-05062418213D 65 68 0 1 0 0 0 0 0999 V2000 3.8253 -0.0600 -2.1331 P 0 0 2 0 0 0 0 0 0 0 0 0 3.8891 2.1735 -0.2187 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.1320 -1.3033 -0.8975 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 3.3122 -0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 -3.2214 -2.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 3.5130 2.8504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 -4.7233 -0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 1.4802 2.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 -0.4071 -2.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 1.7985 0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 1.4927 -1.6848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -3.1306 2.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6723 2.2484 0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1999 0.0073 -3.7054 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 3.7551 -0.5424 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 -0.9662 -1.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 1.7900 0.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 -1.8071 4.9462 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8879 -0.0395 -3.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 -2.2392 1.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6952 1.9511 -0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 -2.4709 3.6073 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7776 1.1093 -1.1395 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 -3.2699 -2.2159 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0378 2.4420 1.9471 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2099 -3.6681 -0.7546 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2398 1.7055 1.6045 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3306 -1.8442 -2.1545 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4266 3.0475 0.6053 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6300 -2.3739 -0.0789 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8866 2.6458 0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8514 -1.7672 -2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 2.1105 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 -2.6491 2.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 1.8056 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 -1.7061 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 1.4215 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -1.5429 2.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 0.7607 -2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -1.9445 3.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 0.5643 -2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3777 -3.9489 -2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 1.8010 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 -3.9778 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 0.7361 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0834 -1.2068 -2.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 3.9993 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7224 -2.2844 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 3.4088 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 -2.2049 -3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -2.3001 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 2.5661 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 1.1708 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4823 -2.9188 -3.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 3.9741 3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -4.8600 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8795 1.0775 2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 -1.4000 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 1.5555 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -2.7581 4.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 0.9926 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 -1.1198 2.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 0.3614 -3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 0.6013 -4.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 4.2357 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 1 16 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 2 17 2 0 0 0 0 3 28 1 0 0 0 0 3 30 1 0 0 0 0 4 29 1 0 0 0 0 4 31 1 0 0 0 0 5 24 1 0 0 0 0 5 54 1 0 0 0 0 6 25 1 0 0 0 0 6 55 1 0 0 0 0 7 26 1 0 0 0 0 7 56 1 0 0 0 0 8 27 1 0 0 0 0 8 57 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 2 0 0 0 0 13 35 2 0 0 0 0 14 64 1 0 0 0 0 15 65 1 0 0 0 0 18 40 2 0 0 0 0 19 41 2 0 0 0 0 20 30 1 0 0 0 0 20 34 1 0 0 0 0 20 36 1 0 0 0 0 21 31 1 0 0 0 0 21 35 1 0 0 0 0 21 37 1 0 0 0 0 22 34 1 0 0 0 0 22 40 1 0 0 0 0 22 60 1 0 0 0 0 23 35 1 0 0 0 0 23 41 1 0 0 0 0 23 61 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 25 43 1 0 0 0 0 26 30 1 0 0 0 0 26 44 1 0 0 0 0 27 31 1 0 0 0 0 27 45 1 0 0 0 0 28 32 1 0 0 0 0 28 46 1 0 0 0 0 29 33 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 36 38 2 0 0 0 0 36 58 1 0 0 0 0 37 39 2 0 0 0 0 37 59 1 0 0 0 0 38 40 1 0 0 0 0 38 62 1 0 0 0 0 39 41 1 0 0 0 0 39 63 1 0 0 0 0 M END > 44422901 > 1.6 > 1 102 66 79 52 94 24 2 85 18 110 107 10 84 36 76 93 8 71 21 19 6 58 17 37 82 60 31 4 99 68 42 89 23 69 38 26 28 7 77 64 75 51 63 104 22 109 96 55 5 34 80 95 3 56 74 40 46 70 33 25 35 108 83 12 16 62 47 81 86 32 30 101 14 45 67 59 92 65 29 13 103 61 105 87 97 43 20 106 48 91 49 98 90 27 11 88 41 50 100 44 53 57 78 73 15 54 39 9 72 > 53 1 1.51 10 -0.55 11 -0.54 12 -0.57 13 -0.57 14 -0.77 15 -0.77 16 -0.7 17 -0.7 18 -0.57 19 -0.57 2 1.51 20 -0.47 21 -0.47 22 -0.49 23 -0.49 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.58 31 0.58 32 0.28 33 0.28 34 0.69 35 0.69 36 -0.04 37 -0.04 38 -0.14 39 -0.14 4 -0.56 40 0.62 41 0.62 5 -0.68 54 0.4 55 0.4 56 0.4 57 0.4 58 0.15 59 0.15 6 -0.68 60 0.37 61 0.37 62 0.15 63 0.15 64 0.5 65 0.5 7 -0.68 8 -0.68 9 -0.55 > 12 > 24 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 22 donor 1 23 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 5 3 24 26 28 30 rings 5 4 25 27 29 31 rings 6 20 22 34 36 38 40 rings 6 21 23 35 37 39 41 rings > 41 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 02A5D6F500000001 > 64.2303 > 121.876 > 12156800 1 17833795611627059865 12788726 201 16606277882758580289 133893 2 17317617478423815800 14017578 113 17902752502115274751 15775530 1 17621311768408898569 18603816 31 14543444106283532532 20764821 26 18058468615187950660 27425 322 17896031212423450445 35225 105 17970938710804067274 66674814 147 18272649047740974044 > 731.76 7.36 5.6 4.65 0.95 1.92 3.16 -6.06 -6.16 -0.19 1.52 -1.23 3.32 -1.08 > 1523.023 > 417.5 > 2 5 10 $$$$