29985098 -OEChem-04192417523D 54 57 0 1 0 0 0 0 0999 V2000 5.2041 1.2297 -1.3534 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 4.3702 1.0306 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.0460 -0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 0.7353 0.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 -4.6117 0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3811 -0.1311 -1.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 -1.9030 0.2721 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 -2.3247 0.8158 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4495 0.9110 -0.1902 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5595 -3.4417 0.7686 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3090 -0.3474 -0.1997 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6784 -2.7340 1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 1.1471 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 -3.1189 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 -1.5977 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -1.5716 1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 2.4415 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 -0.9766 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 2.5024 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 -1.2341 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 1.6661 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 -0.1304 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 3.4241 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 -0.6849 -1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6433 1.7246 1.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1543 0.4272 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 3.4898 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2645 0.1470 -2.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4076 2.6377 2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 -1.4190 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 1.7712 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -3.6629 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7418 -0.5176 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 -3.5921 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -3.0223 2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5643 1.2036 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 0.3432 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -3.9706 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 -3.0379 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 -1.5098 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 -2.4359 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6136 -1.9240 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -0.7927 2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6945 3.3015 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 2.5043 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 -2.0065 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -5.3326 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8942 0.6300 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 0.0946 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 4.0924 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -0.8954 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 1.0639 2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4228 0.5785 -3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 2.6853 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 47 1 0 0 0 0 6 11 1 0 0 0 0 6 48 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 29985098 > 1.2 > 1 10 17 33 67 91 122 123 29 53 30 97 13 109 40 85 52 117 65 88 114 3 103 139 58 136 56 27 47 7 22 59 15 82 60 68 54 32 45 111 127 133 41 23 86 76 140 36 9 62 137 128 81 49 5 141 143 77 16 48 102 73 101 95 66 28 55 107 20 105 106 64 39 72 125 80 142 110 99 11 44 129 35 126 120 135 70 26 118 74 134 100 115 138 19 131 130 119 24 71 63 38 61 116 31 112 108 8 87 93 25 89 6 79 90 124 84 144 98 14 18 69 21 57 4 83 34 43 50 75 2 104 42 78 12 51 96 37 132 46 92 121 113 94 > 36 1 -0.19 10 0.28 11 0.28 14 0.27 15 0.27 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.19 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.19 28 -0.15 29 -0.15 3 -0.36 4 -0.36 46 0.36 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.68 7 -0.9 8 0.28 9 0.28 > 7.6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 8 12 16 18 20 rings 6 4 9 13 17 19 21 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 01C9894A00000001 > 68.4585 > 60.96 > 11007060 377 18042709242882882070 12104220 1 18194383513201947506 12156800 1 17975114754866705448 12422481 6 17623830728542210912 12553582 1 18342459188651279601 12788726 201 18342178800158921825 128993 33 17405458518881010672 13122387 1 18266453196601765139 13149001 5 18268996564422894833 13402501 40 18268992166471569740 13617811 41 18040985285723168093 14114211 68 18045529467852738511 14787075 74 18411985796995048436 14931854 50 18410577292397595719 14932702 115 17976282427335844988 15420108 30 17256243744969211090 17093844 170 17545315745141566097 17492 54 18334859432872610531 17818456 19 18336257965020713386 19319366 153 17968088720693823259 20691752 17 18044074977452039775 20715895 44 17321245824336414725 20764821 26 18119519092550867849 20775438 99 17337282613513007423 20905425 154 17548137091814779146 21141583 151 18341621407845442606 22749437 52 17759791555680442555 238918 7 17118878986682755008 35225 105 18340477877108568590 3797600 57 18341889637390977964 469060 322 17389700614584585915 484985 159 14326705027645363252 > 553.8 7.4 5.35 1.92 0.5 0.14 -0.04 0.24 -3.76 0.18 2.06 -1.08 -0.74 -0.74 > 1193.55 > 304.8 > 2 5 10 $$$$