60183760 -OEChem-03282406003D 78 82 0 1 0 0 0 0 0999 V2000 -0.1824 -1.2930 -0.6978 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 2.0772 1.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1751 -1.2358 1.5001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 -1.5409 0.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8337 -3.0437 -0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 -0.0251 1.6415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 2.2320 1.3179 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -3.5551 0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -2.0321 0.3840 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5353 -2.4542 -0.2578 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6958 -1.0716 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -0.4084 2.2013 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3946 -3.1981 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 -3.2647 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 1.6333 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 1.2663 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 1.5488 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 2.1505 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0784 -1.0126 -2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5595 0.9671 -1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 2.5558 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 -0.2345 -2.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1071 -0.3737 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 0.5080 3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 2.5366 2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 2.3997 -1.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 1.6361 -2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 3.1821 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 -0.7294 -3.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 -4.8591 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7781 -2.7451 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 3.0250 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9051 3.4076 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 1.1229 -3.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 -0.0599 -3.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6981 -0.6952 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 -0.2340 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2858 -0.3133 1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3326 0.6094 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3969 0.5300 1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9203 0.9913 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 -1.5043 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 -3.1081 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 -0.5812 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 -1.6124 2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 -1.4206 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 -2.5683 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 -4.1084 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 -3.9885 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7406 -2.9967 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 -3.7679 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 -0.4138 -2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 -1.9423 -2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 -0.7342 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 0.6274 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6277 1.5305 3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2544 0.1161 3.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 0.5610 4.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 2.1760 3.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 2.0431 3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 3.6204 2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2754 2.1105 -2.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 2.5676 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 3.4899 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 -1.6499 -4.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 -5.6426 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 -5.0324 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 -4.8930 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4031 3.2132 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 3.8920 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 1.6483 -3.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6763 -0.4613 -4.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8367 -1.1979 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7626 -0.5064 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 -0.6693 2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7364 0.9732 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8539 0.8283 2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7840 1.6497 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 73 1 0 0 0 0 4 31 1 0 0 0 0 4 36 1 0 0 0 0 5 31 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 32 1 0 0 0 0 26 62 1 0 0 0 0 27 34 1 0 0 0 0 27 63 1 0 0 0 0 28 33 1 0 0 0 0 28 64 1 0 0 0 0 29 35 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 M END > 60183760 > 1 > 1 2 75 23 64 59 67 17 51 39 68 55 60 74 31 13 15 43 18 40 52 30 6 53 35 33 41 19 70 5 61 28 14 27 8 50 25 4 21 66 22 58 24 12 44 63 48 65 9 54 76 71 56 7 16 62 45 49 34 3 73 26 29 10 37 32 36 47 72 42 69 46 20 38 11 57 > 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 5 -0.57 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039654D000000001 > 127.8516 > 50.837 > 10032420 55 17413344327812928645 11135609 12 17750240210044993001 11421498 54 16879931878404250629 11513181 2 18055895628930216359 12156800 1 18339938047523140798 12422481 6 18335973207870590232 12633257 1 18343014523690911009 13165054 342 18192432090094282828 14004853 49 18192170229943134561 15328829 1 17749400277961486668 19315092 285 15792598360219373099 20764821 26 18335133237412413735 23419403 2 16916247493597574566 24941158 1 16415214393841738758 3052486 1 18264782123621682541 392239 28 17911225135878825019 513532 50 17632303349975078175 550186 7 16757194683754488040 > 799.47 9.77 4.73 3.47 4.7 3.36 -1.8 0.04 4.61 2.96 -0.09 -5.12 -1.22 -0.66 > 1730.372 > 437.9 > 2 5 10 $$$$