60185626 -OEChem-05072414573D 81 85 0 1 0 0 0 0 0999 V2000 -7.0227 1.3592 -1.9133 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 1.8438 -1.8739 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5413 -0.1851 -2.2982 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -0.9274 -0.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 -1.4464 -0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -5.2887 -0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 -2.0453 1.0958 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 -1.5360 -0.1698 N 0 0 1 0 0 0 0 0 0 0 0 0 3.0786 0.8931 1.9717 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 -2.2288 0.9992 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4928 -1.1980 -0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2286 -1.7416 1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 -1.7152 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 -3.4599 0.9761 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1406 -2.5238 2.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 0.3051 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 -1.1037 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 1.3266 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 0.3323 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9466 1.1055 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 2.5522 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 0.6265 -2.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 2.2471 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -3.8845 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1979 -3.7252 1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3672 -0.1408 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 -2.4212 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 0.2140 3.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 1.3779 -2.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 3.8935 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6231 0.0869 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 0.4038 -3.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 3.2159 2.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 1.1604 -3.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 4.8736 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 0.6701 -4.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 4.5376 2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7797 0.5773 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 -0.2002 1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9320 0.7806 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8087 0.8918 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7709 0.0032 2.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9277 0.4936 2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 -3.1709 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7279 -0.2676 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -0.6734 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 -2.2212 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -2.7790 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 -1.2510 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 -4.0519 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9618 -3.0904 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 -3.1479 2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -1.6027 2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 1.1338 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 0.3142 -2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 -3.3992 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 -3.6663 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0449 -3.2663 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3944 -4.8027 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2016 -3.3562 2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 0.5355 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 0.1668 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 -3.4647 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 -2.2006 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 -2.3886 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 0.0778 3.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 -0.7445 3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 0.8343 3.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 1.7528 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 4.1716 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 0.0229 -4.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 2.9630 3.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0997 1.3691 -4.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 5.9081 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 0.4958 -5.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 5.3140 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6586 -5.5205 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 -0.5745 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8447 1.1616 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 -0.2184 3.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8246 0.6522 2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 41 1 0 0 0 0 3 41 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 17 2 0 0 0 0 6 24 1 0 0 0 0 6 77 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 23 1 0 0 0 0 21 30 2 0 0 0 0 22 32 2 0 0 0 0 23 33 2 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 38 1 0 0 0 0 31 39 2 0 0 0 0 32 36 1 0 0 0 0 32 71 1 0 0 0 0 33 37 1 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 39 78 1 0 0 0 0 40 43 1 0 0 0 0 40 79 1 0 0 0 0 42 43 2 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 60185626 > 1 > 1 28 24 18 21 6 36 26 37 4 27 31 8 38 14 32 10 33 35 15 20 11 2 22 29 7 25 34 17 30 3 19 13 23 5 9 12 16 > 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.14 39 -0.15 4 -0.56 40 -0.15 41 1.16 42 -0.15 43 -0.15 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 > 8.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 32 34 36 rings 6 21 23 30 33 35 37 rings 6 31 38 39 40 42 43 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03965C1A00000001 > 130.1453 > 50.837 > 11331351 85 18123183498941272970 12047536 79 15791724210084186581 12156800 1 17053606006822389838 12422481 6 17170081881636021853 13617811 41 15697416924675038461 14068700 686 18050287269678526123 150020 26 18114741525660468055 15297060 5 18042419095692272588 15392192 104 17678769893340787627 16708801 149 17458333131846101069 18365409 1 17188139994497079304 21987440 362 18117555348411438524 23559900 14 17386007205272606295 3411729 13 16661225748216653782 3552219 110 18117845405049551810 513532 50 17418098710886362104 5223283 242 17415033246819670941 5951187 136 17988933300623751864 6086070 43 18130240340360629638 6609424 69 17314213489097648535 > 830.55 14.32 5.26 4.01 35.13 0.62 -2.71 -4.78 -0.78 -8.54 3.53 -3.46 -1.94 0.59 > 1800.625 > 456.8 > 2 5 10 $$$$