68843855 -OEChem-05072408503D 48 51 0 0 0 0 0 0 0999 V2000 -3.6744 3.5051 -0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 -2.4928 2.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9485 0.2979 -1.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 -3.2441 -2.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 -1.4057 -0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8398 0.7272 -0.5917 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -4.1157 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4825 2.7320 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 1.5952 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7056 2.6540 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 0.3803 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 -0.7190 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5432 3.7646 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 1.7106 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 0.6111 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 3.9241 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -0.6037 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 1.6663 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 4.9625 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 5.0178 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -1.9860 1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5651 2.2325 -1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -2.7271 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 -2.6225 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 -3.5253 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 -0.2433 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 -3.3303 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -4.1929 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7135 -3.9907 -2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0682 -0.5820 -1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 0.2866 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 2.6543 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 4.0146 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -1.4911 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 0.6653 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 5.8065 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 5.9293 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3960 1.8790 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 1.6411 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -2.0194 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 -3.6301 2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -4.8271 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5552 -5.0639 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6148 -3.6518 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -3.8187 -3.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8768 -0.0216 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 -1.4264 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4122 -0.9320 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 21 2 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 26 2 0 0 0 0 6 15 1 0 0 0 0 6 26 1 0 0 0 0 6 39 1 0 0 0 0 7 27 2 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 17 2 0 0 0 0 12 21 1 0 0 0 0 13 19 2 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 0 0 0 0 25 28 2 0 0 0 0 25 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 68843855 > 1.2 > 1 76 71 32 108 89 12 57 102 94 110 100 52 48 17 117 119 79 103 21 63 99 66 18 10 85 41 14 67 104 84 46 39 7 64 88 90 49 4 81 105 53 22 51 30 47 16 109 70 26 93 27 75 59 35 107 25 55 19 73 3 5 43 61 50 42 54 101 98 115 56 45 113 74 11 86 83 118 78 31 44 72 114 20 106 58 8 68 2 33 9 77 6 36 87 40 96 82 23 29 37 60 69 91 111 15 24 80 95 38 62 92 28 13 116 65 34 97 112 > 39 1 -0.28 11 -0.15 12 0.09 13 0.14 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.4 22 -0.01 23 0.09 24 -0.15 25 -0.15 26 0.78 27 0.39 28 0.16 29 0.28 3 -0.43 30 0.28 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.55 7 -0.62 > 7 > 8 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 6 donor 5 1 10 13 18 22 rings 6 7 23 24 25 27 28 rings 6 8 10 13 16 19 20 rings 6 9 11 12 14 15 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041A794F00000001 > 96.4647 > 40.7 > 11578080 2 17417242281485858418 11991303 11 18189353276999561206 12788726 201 18407757040951897562 13134695 92 17834685164010952094 13165053 182 17387986506359654988 13690498 29 18125754338073867742 14251757 5 18410857663599411262 14556957 393 17973469834311688788 14790565 3 17832147126233589720 15775530 1 18130498730489667640 15840311 113 17325770774790688355 16993438 75 18342182141891521982 17539 30 18412832399773908948 20587220 17 16977059085070569833 21344244 181 17842285765412589662 23536364 44 18189323731482246910 23929065 36 18339067281801273296 38695281 34 17904203629223087376 437795 70 18271515490276721023 4409770 3 18335996293372547072 5080951 261 18201445766233305970 5081480 168 17546464722139597855 59025328 239 17627497573470576614 5969126 39 18268998751552902180 70251023 43 17911227644409277191 9982175 49 17612575736303757298 > 578.08 8.67 8.41 1.88 20.2 1.42 -0.18 -1.73 -7.02 -13.47 1.04 -0.87 -2.09 -0.66 > 1282.437 > 309.8 > 2 5 10 $$$$