102130970 -OEChem-10012101593D 77 81 0 1 0 0 0 0 0999 V2000 -4.7543 0.0871 -0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 -1.9381 0.8131 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 1.9645 0.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3333 -3.6673 1.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6851 2.0092 1.8978 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3378 -1.6293 -0.3984 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 -0.2023 -0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2204 4.4924 1.6872 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5632 -5.7062 -0.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 4.5456 0.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7128 -1.1632 0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 2.6881 1.1203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7069 0.5917 -3.9701 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 0.0254 -3.7794 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 4.0999 -1.7695 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 2.4414 -0.2715 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2263 -0.5845 1.7485 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0512 -3.1437 2.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 0.8743 0.7117 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6624 -3.3777 -0.0113 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5941 2.2131 0.9985 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9643 -1.9606 -0.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1216 -1.1318 0.4973 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6233 3.1988 1.6487 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5740 1.0720 0.0030 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3127 3.2699 0.8614 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1757 -3.2649 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 -4.4520 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 4.1579 1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -0.2300 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -0.6821 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 0.1941 -2.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 3.7148 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -0.7089 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 0.1678 -2.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -0.2854 -1.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 4.2707 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -0.3262 -2.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -1.1931 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 -0.8193 -1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 3.4822 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 -1.7020 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1393 -0.8985 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9489 -2.9861 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 -1.3788 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 -3.4664 1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0666 -2.6628 2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 0.3698 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0264 2.6325 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6287 -1.8034 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6722 -0.9152 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4291 2.8973 2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 1.4722 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 3.6684 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -3.9849 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 -3.3496 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5264 -4.2634 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0907 -4.5139 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8312 3.6655 2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 5.0849 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0745 -4.5633 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3348 1.6154 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4181 -0.6810 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3855 4.7745 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7994 -6.3742 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3066 -1.0106 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4713 0.5308 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 4.3213 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 5.2750 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1869 -0.8629 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6160 0.5361 -4.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 0.1059 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -3.6260 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 3.6083 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8832 -4.4689 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1166 0.2668 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8203 -4.0469 3.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 61 1 0 0 0 0 5 21 1 0 0 0 0 5 62 1 0 0 0 0 6 22 1 0 0 0 0 6 63 1 0 0 0 0 7 25 1 0 0 0 0 7 30 1 0 0 0 0 8 24 1 0 0 0 0 8 64 1 0 0 0 0 9 28 1 0 0 0 0 9 65 1 0 0 0 0 10 29 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 39 1 0 0 0 0 12 33 2 0 0 0 0 13 35 1 0 0 0 0 13 71 1 0 0 0 0 14 38 2 0 0 0 0 15 41 1 0 0 0 0 15 74 1 0 0 0 0 16 41 2 0 0 0 0 17 45 1 0 0 0 0 17 76 1 0 0 0 0 18 47 1 0 0 0 0 18 77 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 29 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 34 2 0 0 0 0 31 66 1 0 0 0 0 32 35 1 0 0 0 0 32 67 1 0 0 0 0 33 37 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 36 38 1 0 0 0 0 37 41 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 40 1 0 0 0 0 39 40 2 0 0 0 0 39 42 1 0 0 0 0 40 70 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 43 72 1 0 0 0 0 44 46 2 0 0 0 0 44 73 1 0 0 0 0 45 47 2 0 0 0 0 46 47 1 0 0 0 0 46 75 1 0 0 0 0 M END > 102130970 > 1.4 > 2 30 18 42 27 43 34 40 32 25 8 7 31 16 9 11 24 28 4 33 38 19 39 12 20 41 21 1 10 23 17 26 15 13 36 22 14 5 3 29 6 35 37 > 62 1 -0.56 10 -0.43 11 -0.16 12 -0.57 13 -0.53 14 -0.57 15 -0.65 16 -0.57 17 -0.53 18 -0.53 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.56 24 0.28 25 0.56 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.08 31 -0.15 32 -0.15 33 0.66 34 0.08 35 0.08 36 0.09 37 0.12 38 0.47 39 0.05 4 -0.68 40 -0.14 41 0.66 42 0.03 43 -0.15 44 -0.15 45 0.08 46 -0.15 47 0.08 5 -0.68 6 -0.68 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.15 67 0.15 7 -0.36 70 0.15 71 0.45 72 0.15 73 0.15 74 0.5 75 0.15 76 0.45 77 0.45 8 -0.68 9 -0.68 > 13.2 > 29 1 1 acceptor 1 11 acceptor 1 12 acceptor 1 13 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 37 anion 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 15 16 41 anion 5 2 20 22 23 27 rings 6 11 34 36 38 39 40 rings 6 3 19 21 24 25 26 rings 6 30 31 32 34 35 36 rings 6 42 43 44 45 46 47 rings > 47 > 8 > 0 > 0 > 0 > 0 > 1 > 174 > 0616651A00000002 > 145.2349 > 147.687 > 10290309 65 17547307609872688777 11136131 41 17980194519540368153 11963148 33 17908418413838591711 12202916 173 17916010262829765221 12422481 6 17773868711015982260 13383668 262 17828486108726336338 13560911 23 18343589542322935997 13782708 43 17530959160325654918 14068700 675 18335417980284593747 15264996 151 18264212590148599913 15264996 154 18339938073561716948 15324884 4 17058390079945094693 15351339 4 18195827373516799140 15911013 46 18114460158391100474 16067689 68 18118954799006920122 19315092 285 18261392286561037486 21033648 29 17131271238209063079 21792965 184 18336266727202312210 22956985 138 18123463049951106273 3504750 166 18046900485980880586 4112364 45 16629953460717973536 4394409 98 18047472219622619541 4756261 7 18342163498050198552 50009960 94 18338786909644882287 9555976 147 18271530805697068448 > 861.59 19.23 7.15 2.65 10.19 2 -2.13 -24.88 12.11 -7.7 2.58 3.83 0.14 -6.57 > 1872.995 > 463.9 > 2 5 10 $$$$