69668855 -OEChem-04252413373D 63 67 0 0 0 0 0 0 0999 V2000 -8.0592 -0.1438 -2.2188 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.5289 1.9558 0.1982 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1812 -0.8815 -0.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9614 -1.7089 -0.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 -0.8703 -2.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 2.9589 0.7655 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6484 1.3393 0.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 -0.9632 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6817 0.4525 -0.6938 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -2.1644 2.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -0.9305 -0.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 -1.6594 1.8516 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 2.5559 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 1.9160 1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1655 2.3052 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 1.6509 1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 3.2325 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 0.3295 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 4.3514 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1619 -1.8001 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 -1.4909 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -1.6095 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 -1.1899 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 -1.9337 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 -1.4234 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 -1.8484 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -1.0956 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 -1.3507 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 -2.0528 2.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6106 -0.2536 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 -0.4493 -3.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6244 -0.4855 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8134 0.6518 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8410 0.1876 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0299 1.3250 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0437 1.0929 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 3.3395 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 1.6529 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 0.9954 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 2.2390 2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 1.9339 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 3.2401 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 2.5386 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 0.8424 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7807 3.5522 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 2.3378 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 5.2145 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4016 4.0255 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 4.6962 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8565 -2.4177 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5734 -2.4265 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 -2.4579 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4373 -0.8283 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 -2.2962 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 -0.7609 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 -1.3834 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -2.3086 3.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -0.2398 -4.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 0.4852 -3.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 -1.2439 -3.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4631 -1.1931 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 0.8606 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1698 2.0292 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 36 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 31 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 18 2 0 0 0 0 10 26 1 0 0 0 0 10 29 2 0 0 0 0 11 28 1 0 0 0 0 11 30 1 0 0 0 0 11 56 1 0 0 0 0 12 28 2 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 55 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 33 62 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 M END > 69668855 > 1.2 > 2 7 29 102 128 95 55 50 78 16 61 105 103 109 69 28 58 46 18 87 122 25 104 98 94 14 27 120 96 10 53 79 88 43 56 20 92 71 26 114 111 121 116 70 36 48 68 76 107 11 40 93 97 37 117 124 22 91 100 24 126 106 75 23 45 127 57 84 125 86 54 119 85 73 112 41 60 72 65 17 51 47 49 19 44 101 77 63 108 89 82 118 115 35 123 129 34 12 80 8 74 9 21 66 81 3 39 13 38 67 32 110 42 83 30 64 90 5 4 52 33 6 59 15 62 31 113 99 1 > 41 1 -0.18 10 -0.62 11 -0.6 12 -0.62 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.55 2 -0.18 20 0.65 21 0.65 22 0.08 23 0.08 24 -0.15 26 0.31 27 -0.15 28 0.41 29 0.47 3 -0.22 30 0.1 31 0.28 32 -0.15 33 -0.15 34 0.18 35 -0.15 36 0.18 4 -0.36 5 -0.36 54 0.15 55 0.15 56 0.4 57 0.15 6 -0.81 61 0.15 62 0.15 63 0.15 7 -0.79 8 -0.79 9 -0.51 > 9.8 > 12 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 cation 3 10 12 29 cation 3 11 12 28 cation 4 7 8 9 18 cation 5 3 8 9 18 20 rings 6 10 12 25 26 28 29 rings 6 22 23 24 25 26 27 rings 6 30 32 33 34 35 36 rings 6 6 7 13 14 15 16 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04270FF700000002 > 137.2754 > 61.075 > 10 15 15791738490281122567 10165383 225 17821449054621829766 11136257 40 17416703353036850537 11456790 92 18041556940778213112 11578080 2 17969235592645786063 12107698 1 18271802381043342417 14040221 8 17203042969169938977 15183329 4 18060420205329996761 15320295 40 16272209661444959354 18335252 114 18343013376544103223 20554085 129 17458332036449735251 21033648 29 18114180903906667946 21133410 127 17466786404199015973 21475661 188 18335979890892521568 22122407 14 18342749540998174728 23559900 14 17968099767512705598 24893992 56 18260270755237250393 249057 3 18201997746307737638 2838139 119 18272934925401690305 4144715 1 18117285967234335363 58902169 19 18131344207122193631 6009941 240 17895199956479381736 6086070 43 18270970166372722430 77296 10 18127688438376569311 > 692.13 19.7 3.57 2.27 24.41 3.6 0.6 5.57 5.63 -2.8 -1.28 1.08 -1.09 0.67 > 1475.159 > 389.3 > 2 5 10 $$$$