60618657 -OEChem-04232423133D 57 59 0 0 0 0 0 0 0999 V2000 -0.3172 4.2669 0.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 -2.6681 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6058 0.4880 -0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7275 -2.1352 -0.1617 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 2.9259 -0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6013 0.9249 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 -0.4009 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 1.6458 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -0.5074 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 -1.7906 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 -1.5430 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 0.6313 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3014 -2.9293 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 -2.8048 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3669 -1.8972 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 4.0697 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 3.1659 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 0.5067 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1179 -0.7551 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 1.9602 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 0.9834 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 2.0897 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3524 1.2557 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 -0.3364 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 -1.3839 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 0.2083 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8274 -1.1113 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -2.8592 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2744 0.6769 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1193 -2.6768 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 1.5565 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 0.7932 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 1.8026 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 1.0152 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 -1.4674 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9437 1.6402 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6971 -3.9257 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 -3.6935 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8032 -2.8733 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2095 3.8844 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 5.0017 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 4.1719 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1722 1.3951 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1188 -0.8514 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 1.0199 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 3.0637 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7110 2.2811 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 -0.5188 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 -2.4307 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 -2.4984 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -3.9391 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8483 1.5295 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2080 -0.2268 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3283 0.8837 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8364 -3.4819 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6022 -1.9111 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2544 -3.0916 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 60618657 > 1 > 2 1 139 50 116 90 108 80 89 54 53 115 57 44 28 144 40 143 104 39 88 126 146 113 38 78 5 103 94 8 117 142 86 100 91 128 135 43 125 124 3 79 65 95 70 30 23 61 107 16 74 119 11 81 55 7 62 24 73 106 72 77 123 140 132 17 29 22 34 25 105 59 145 112 131 133 14 67 42 66 120 99 129 56 49 10 84 15 63 127 47 60 101 12 111 147 20 136 130 97 93 75 71 68 83 4 36 58 69 64 41 21 110 122 26 121 48 31 6 35 33 45 52 96 134 46 82 138 137 37 92 114 51 9 32 102 109 85 19 141 118 98 18 87 76 13 27 > 39 1 -0.57 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.3 17 0.62 18 -0.15 19 -0.15 2 -0.36 20 -0.14 21 0.03 22 -0.18 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.36 30 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.66 6 0.14 7 -0.14 8 0.3 > 9 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 21 23 24 25 26 27 rings 6 7 9 10 11 13 14 rings 6 9 10 12 15 18 19 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 039CF7A100000002 > 121.1615 > 35.559 > 10622 236 17414129611644918767 117089 54 18191596461283826707 12107183 9 18342469101990109393 12592606 108 18343016706114266421 13402501 40 18342175544378578166 13631057 29 18340770326423175760 13690498 29 18187643583473625109 13989917 61 18049445039339915779 14117953 113 18272088262893642509 14394314 77 18411144610570769841 14420673 8 18410858750822151377 14617045 38 18409450262851283818 14866123 147 18126287446310407025 14931854 50 18187926131938665982 15001296 14 18261950855774521160 15183329 4 18412544279987471659 15274700 259 17605812752867783917 15320467 1 18411136935258567818 15361156 5 18041286534343874941 15776043 110 18337690615892000769 17909252 39 18272088246004157346 19319366 153 17967530134611849418 19611394 137 18189068640769801931 20775530 9 18341884208124885307 23559900 14 18340197596428320921 25269216 80 15575001723769819235 3004659 81 18259701207344104588 329604 57 18409450246451902462 335352 9 18411133620456036029 354706 132 17167583790896285815 439807 62 18335420119483924274 44880168 125 17203040765113257990 46194498 28 17677045871091522852 463206 1 18336267937348465098 5776283 40 18263091079687374864 7970288 3 18411698751350620330 999808 66 18115039584033637547 > 588.93 19.04 4.63 0.88 5.13 2.66 0 -10.14 4.5 -0.58 -0.7 -0.02 -0.15 0.58 > 1257.945 > 328.7 > 2 5 10 $$$$