60328272 -OEChem-05112410593D 56 59 0 1 0 0 0 0 0999 V2000 1.3196 3.5130 -0.1056 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 2.6806 -0.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 -2.4856 -0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8355 -1.2789 -0.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 0.4418 -0.3071 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 1.3960 0.6862 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2837 -1.6921 -0.6719 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5526 -0.6570 0.4304 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5262 -1.5609 -1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8001 -0.0492 -1.5542 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0023 -3.1041 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 -1.1804 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9468 -3.5628 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 -2.5404 2.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2935 0.2404 -1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0995 1.7969 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 2.1740 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 2.4469 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 3.6717 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 1.8413 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 1.0330 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -0.3527 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 1.6384 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 -1.1331 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8186 0.8580 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 -0.5279 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0129 -3.0250 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0797 -0.5819 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 -1.3609 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -0.3536 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3721 -2.1167 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3551 -1.9394 -2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2717 0.4356 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 -3.1303 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 -3.8162 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5035 -1.2614 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 -0.4634 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 -4.5239 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 -3.7339 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 -2.8899 2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 -2.4461 2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8357 -0.1432 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 -0.2258 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4930 1.3140 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 3.0798 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 1.4251 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 4.6224 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 -0.7776 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8288 2.7071 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7609 1.3948 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 -4.1112 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 -2.6774 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 -2.8387 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8669 -1.3329 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2765 -0.0701 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1457 0.0931 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 60328272 > 1.2 > 3 96 137 51 130 29 63 54 131 134 14 116 67 119 26 4 104 112 106 38 129 73 40 127 75 23 124 62 36 117 1 18 109 82 139 92 65 87 45 64 27 102 126 70 55 28 135 132 71 57 79 42 7 74 53 122 56 52 15 24 133 35 5 37 85 115 120 76 33 123 41 50 20 103 16 44 10 128 60 2 95 8 77 39 99 49 83 138 81 105 113 61 43 69 31 125 34 30 72 94 68 78 90 107 114 6 118 91 100 86 80 89 136 9 11 93 59 111 19 110 58 13 101 47 66 17 48 121 46 12 22 97 84 88 32 108 21 98 25 > 25 1 -0.08 10 0.3 16 0.57 17 0.24 18 0.05 19 -0.11 2 -0.57 20 0.33 21 0.05 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.28 28 0.28 3 -0.36 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 -0.57 8 0.3 > 7.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 1 6 18 19 20 rings 5 5 7 8 9 10 rings 6 21 22 23 24 25 26 rings 6 7 8 11 12 13 14 rings > 28 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0398895000000003 > 82.3722 > 40.761 > 10616163 171 18342460301063334526 10675989 125 17327451428707963844 107951 10 17822293419205603027 11135609 12 18262805201578324385 11513181 2 17844247311468611766 12553582 1 18412547630119517098 12788726 201 18267856186181486201 13122387 1 17330839019653141422 13402501 40 18410568496347037391 14251757 5 18334856078334730724 14279260 333 18261955151270098210 14931854 50 18338226064325546695 15064986 96 17627549156439543579 15880784 105 16773504551493373696 16112460 7 17840316518796873328 16628084 112 17974563603193603437 17627616 140 17974002851736501899 19930381 70 17762339515048647195 20775438 99 16977821476193646591 221490 88 18265617769839706136 23466295 7 18189345717741140379 23559900 14 18268418199880055169 3383291 50 18411694409677254795 3729539 64 18262502703506598871 4280585 95 18336535063235539832 445580 102 18266466583967685382 46194498 28 17606956471655167405 463206 1 18410015424992755704 484985 159 18336554888778075003 5309563 4 17978232982617638611 57527585 103 18266203723885832599 58260988 521 18115325406044850321 6431902 208 18411984697863111290 9709674 26 18341618057971385598 > 552.51 11.98 4.67 1.31 14.61 0.63 0.09 -5.08 -3.05 -1.7 0.88 -2.26 -0.48 1.21 > 1169.115 > 314.1 > 2 5 10 $$$$