11308973 -OEChem-04262421203D 75 78 0 1 0 0 0 0 0999 V2000 4.4109 1.2078 -1.2717 P 0 0 1 0 0 0 0 0 0 0 0 0 1.5624 -3.1310 -0.9369 P 0 0 2 0 0 0 0 0 0 0 0 0 4.4612 -0.0574 1.3814 P 0 0 1 0 0 0 0 0 0 0 0 0 4.1768 -2.8011 0.3716 P 0 0 1 0 0 0 0 0 0 0 0 0 0.5972 3.0849 -2.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 -2.7731 1.5617 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1032 1.7514 -4.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 -1.2991 4.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 1.3880 -1.8659 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 0.3330 2.7407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 1.8598 -2.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -3.1241 0.3307 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 4.1665 -0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7988 -1.3264 1.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 0.7783 0.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 -2.3150 -0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -0.2148 -2.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 -2.1185 -1.9984 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6385 2.0681 -1.1993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -4.4926 -1.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 4.2315 3.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5961 -1.6993 -3.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9605 -1.4203 0.6717 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 0.7269 1.6808 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 -3.2216 1.8252 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 -0.2580 2.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 -3.8522 -0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6719 3.2957 -0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7282 -1.7847 0.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 4.1987 1.8416 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6960 -1.5132 -0.9068 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 1.1752 -3.0485 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2007 -0.9216 2.8306 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1452 1.5111 -1.7607 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4027 -0.4897 2.0166 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8989 1.9117 -2.8739 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7545 -2.1795 2.0976 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7194 2.9506 -1.5275 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0320 -1.8238 1.6533 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9483 1.0973 -2.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -1.8969 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 3.9040 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 -1.5277 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 3.0312 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 -1.9992 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 3.3178 1.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -1.9823 -1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 3.9548 2.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -1.7214 -2.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 0.1011 -3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 -0.1461 2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 0.8508 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 0.0552 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3101 2.2685 -3.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 -2.9219 2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 3.6492 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7167 -2.1652 2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 0.1879 -2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 0.8058 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -1.4080 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 -1.2443 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 1.5432 -4.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -1.6032 4.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 1.6736 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 1.1163 3.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 2.5669 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 -2.1929 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4273 4.6361 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6946 -1.3304 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 3.0963 2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0243 -2.1530 -2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 -0.7740 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -2.0737 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3911 0.4478 2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -3.6260 2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 1 19 2 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 2 20 2 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 26 2 0 0 0 0 4 16 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 4 27 2 0 0 0 0 5 36 1 0 0 0 0 5 38 1 0 0 0 0 6 37 1 0 0 0 0 6 39 1 0 0 0 0 7 32 1 0 0 0 0 7 62 1 0 0 0 0 8 33 1 0 0 0 0 8 63 1 0 0 0 0 9 34 1 0 0 0 0 9 64 1 0 0 0 0 10 35 1 0 0 0 0 10 65 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 2 0 0 0 0 14 43 2 0 0 0 0 17 72 1 0 0 0 0 18 73 1 0 0 0 0 21 48 2 0 0 0 0 22 49 2 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 28 38 1 0 0 0 0 28 42 1 0 0 0 0 28 44 1 0 0 0 0 29 39 1 0 0 0 0 29 43 1 0 0 0 0 29 45 1 0 0 0 0 30 42 1 0 0 0 0 30 48 1 0 0 0 0 30 68 1 0 0 0 0 31 43 1 0 0 0 0 31 49 1 0 0 0 0 31 69 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 32 50 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 33 51 1 0 0 0 0 34 38 1 0 0 0 0 34 52 1 0 0 0 0 35 39 1 0 0 0 0 35 53 1 0 0 0 0 36 40 1 0 0 0 0 36 54 1 0 0 0 0 37 41 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 39 57 1 0 0 0 0 40 58 1 0 0 0 0 40 59 1 0 0 0 0 41 60 1 0 0 0 0 41 61 1 0 0 0 0 44 46 2 0 0 0 0 44 66 1 0 0 0 0 45 47 2 0 0 0 0 45 67 1 0 0 0 0 46 48 1 0 0 0 0 46 70 1 0 0 0 0 47 49 1 0 0 0 0 47 71 1 0 0 0 0 M END > 11308973 > 2 > 1 130 101 52 24 65 114 91 49 79 6 111 18 88 57 4 100 118 121 32 115 113 45 53 110 80 84 122 97 102 2 61 112 123 125 36 95 22 73 44 105 76 107 69 86 3 90 20 129 46 16 58 131 117 51 119 59 89 83 126 56 39 38 93 127 54 27 116 92 50 103 5 9 82 85 41 109 64 120 77 7 74 63 78 37 70 66 17 34 98 94 108 106 87 21 81 12 19 128 99 72 33 13 67 47 25 40 31 104 28 68 75 23 42 96 29 60 71 124 8 14 26 62 55 30 10 43 48 35 11 15 > 63 1 1.51 10 -0.68 11 -0.55 12 -0.55 13 -0.57 14 -0.57 15 -0.54 16 -0.54 17 -0.77 18 -0.77 19 -0.7 2 1.51 20 -0.7 21 -0.57 22 -0.57 23 -0.54 24 -0.77 25 -0.77 26 -0.7 27 -0.7 28 -0.47 29 -0.47 3 1.51 30 -0.49 31 -0.49 32 0.28 33 0.28 34 0.28 35 0.28 36 0.28 37 0.28 38 0.58 39 0.58 4 1.51 40 0.28 41 0.28 42 0.69 43 0.69 44 -0.04 45 -0.04 46 -0.14 47 -0.14 48 0.62 49 0.62 5 -0.56 6 -0.56 62 0.4 63 0.4 64 0.4 65 0.4 66 0.15 67 0.15 68 0.37 69 0.37 7 -0.68 70 0.15 71 0.15 72 0.5 73 0.5 74 0.5 75 0.5 8 -0.68 9 -0.68 > 16 > 28 1 10 acceptor 1 10 donor 1 13 acceptor 1 14 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 22 acceptor 1 24 acceptor 1 25 acceptor 1 26 acceptor 1 27 acceptor 1 30 donor 1 31 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 5 32 34 36 38 rings 5 6 33 35 37 39 rings 6 28 30 42 44 46 48 rings 6 29 31 43 45 47 49 rings > 49 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 00AC8FAD00000001 > 34.9674 > 142.221 > 10581848 127 16343407479949898885 11513181 2 18195831603462980022 12156800 1 18269539594724777193 13383668 90 16698129735750006292 150020 26 17682125713601116731 18738133 556 18049421932098845567 19315092 285 17485630874210373711 20764821 26 17606135991346999878 3493558 16 18125156035268673243 50150288 127 18057902241955995568 > 868.88 10.58 6.32 4.22 1.69 3.26 0.32 -7.82 -1.69 0.75 1.65 -2.05 1.94 -1.28 > 1771.207 > 504.8 > 2 5 10 $$$$