60188712 -OEChem-03282407343D 58 63 0 1 0 0 0 0 0999 V2000 3.8699 0.0603 0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 3.9239 0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -2.3529 1.8938 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 -2.5907 -1.9455 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 -3.8148 -0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 2.3718 -0.1702 N 0 0 1 0 0 0 0 0 0 0 0 0 2.9497 -2.3234 -0.3947 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 4.4277 0.3669 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 2.3360 -0.3743 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9298 1.4986 0.9237 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5867 2.1715 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2607 1.6467 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9813 0.1437 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5499 -0.4835 -0.3479 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6218 3.5991 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.9907 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1491 3.4145 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 2.2576 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1613 -2.4806 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 2.6309 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 -2.8518 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 1.9730 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 -2.4891 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -3.5658 1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 0.5964 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3274 2.7098 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -2.8560 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -3.9254 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8901 -3.5549 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 -0.0436 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5657 2.0701 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6306 0.6932 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2196 -3.2014 -1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 3.3241 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 1.7775 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 3.0766 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 1.5197 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 1.7942 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7748 2.1029 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 -0.0032 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 -0.3260 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6206 -0.2656 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 3.9072 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 4.4291 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 -2.4170 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8379 -2.4617 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 -2.5023 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 1.2954 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6085 -1.9131 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 -3.8533 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 0.0021 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3066 3.7826 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 -4.4765 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 -1.1139 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4795 2.6432 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5947 0.1951 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 -3.9704 -2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0044 -2.4373 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 19 2 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 29 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 47 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 30 1 0 0 0 0 25 51 1 0 0 0 0 26 31 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 60188712 > 1.2 > 2 83 108 61 35 106 10 115 86 46 72 114 36 37 49 129 101 88 73 96 104 130 67 109 29 87 102 103 33 100 74 57 85 27 110 105 120 127 68 66 56 17 71 131 39 113 99 55 77 79 58 80 112 128 78 54 92 25 97 31 23 47 64 123 41 44 117 63 95 59 15 82 28 21 51 53 75 94 1 11 16 116 45 62 48 43 124 84 60 107 69 8 76 18 125 122 24 118 4 6 126 52 111 98 50 81 14 90 93 40 5 3 19 70 133 132 32 9 34 42 65 26 89 13 119 38 30 20 91 22 12 121 7 > 41 1 -0.54 10 0.26 11 0.21 14 0.28 15 0.45 16 0.3 17 0.11 18 -0.15 19 0.54 2 -0.02 20 0.09 21 0.09 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.56 4 -0.36 47 0.37 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.69 7 -0.73 8 -0.41 9 0.21 > 8.8 > 13 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 acceptor 4 6 9 10 11 rings 5 2 8 17 18 20 rings 5 4 5 27 29 33 rings 6 1 9 10 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0396682800000002 > 79.2207 > 66.668 > 10316853 100 18409453583209111361 10675989 125 17546997989674230469 10864689 126 18123472674302819276 1100329 8 18409728452162097934 11513181 2 18129667542284849078 11578080 2 16987696048430745834 12788726 201 17833551571680629540 12978246 48 18194395598121183569 13122387 1 17257087069812396560 13165053 182 17246437566149569084 13383661 66 17412757103152892814 1361 2 18337388249772212449 14117953 113 17836076780659152269 15001296 14 18264762337076816137 15320467 1 18410576227356585737 15351339 4 18192694847603244707 15968369 153 18128249193991838915 15975801 100 17752220391995066630 161222 619 17977134295992277649 17627616 140 18334850619695015471 20764821 26 18335979856648788618 21133410 62 18042675105913023317 21133410 90 17203323446637635962 21585483 110 18191580849209230173 325973 47 17689717888524507353 3298306 158 18335700520951172973 338550 245 18335422382752484380 354706 35 16179015425051878205 394071 54 17839753569624459417 437795 70 18127992840273639966 4403749 210 17397238566732859410 463206 1 18411698802779757009 5047190 2 18342170129295171615 508706 21 18194126445527289162 5309563 4 18122062005380459337 653340 110 17836917168209938368 9543594 6 18412542123887216289 9896288 288 17191217532270143266 > 634.83 10.31 7.25 1.35 3.02 1.4 -0.14 -4.13 -1.13 2.97 0.64 -0.74 0.97 -1.26 > 1400.995 > 340.3 > 2 5 10 $$$$