5280370 -OEChem-04182412263D 80 79 0 0 0 0 0 0 0999 V2000 4.2258 -1.0435 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 -1.2475 -1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -0.9496 -2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 -0.0574 -2.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0252 -0.9965 2.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 -2.6710 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9027 -1.5075 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -1.1048 -2.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -0.6808 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 -0.2413 -2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 1.2316 2.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 -2.6111 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 2.0692 1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 -2.7052 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 -0.0923 2.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 -2.7906 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 3.1989 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5737 -1.3481 1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -2.9231 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -2.0392 -3.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8312 1.9689 3.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 -2.2474 1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1556 4.0024 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8302 -0.7907 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 4.2705 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 0.3645 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 3.7532 -1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 5.0847 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 1.3277 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7478 0.7758 -1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 -1.7227 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7022 -0.0544 1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 -0.5416 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 -0.9595 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8079 -0.7451 -2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 -1.9970 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 0.9976 -2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 -0.2263 -3.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -2.0033 2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 -0.7196 3.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -2.9998 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 -3.3814 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 0.3182 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 0.4052 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 2.4886 2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 1.4230 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5052 -3.4160 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 -3.1250 2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 -0.5798 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 -3.0305 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 2.7609 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 3.8937 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5425 -1.4850 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 -0.6696 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 -3.5980 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 -3.0086 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -3.2964 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -2.0752 -4.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 -1.7543 -4.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 -3.0518 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 2.5133 3.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5979 1.3384 3.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 2.6943 2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 -2.9682 2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3959 -2.2342 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 -1.2539 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 4.4181 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4864 -1.4027 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 2.7981 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3389 3.6298 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 4.4597 -2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 5.9741 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 5.4189 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 4.4901 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 1.5023 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 2.2875 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 0.9841 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2665 1.7400 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8508 0.8735 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4092 0.0505 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 10 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 16 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 10 2 3 0 0 0 8 20 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 3 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 3 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 23 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 24 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 25 2 0 0 0 0 23 67 1 0 0 0 0 24 26 2 0 0 0 0 24 68 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > 5280370 > 1.8 > 5 67 108 14 89 68 70 149 95 29 115 131 88 96 138 45 122 11 112 25 73 71 3 132 144 13 64 133 79 78 15 90 20 114 1 147 26 74 47 54 82 41 135 120 35 84 10 2 86 94 58 23 60 116 141 30 143 50 101 106 12 113 104 85 137 17 38 49 119 40 98 63 140 150 72 107 34 31 146 91 142 32 121 148 81 127 55 109 139 77 6 39 110 134 83 9 46 61 117 136 66 44 126 69 123 36 22 87 19 62 130 99 97 125 100 92 27 57 105 75 52 24 16 33 129 93 4 145 65 111 21 18 102 51 42 59 43 103 124 76 128 118 56 7 80 8 53 48 28 37 > 36 1 0.14 10 -0.29 11 -0.28 12 -0.28 13 0.14 14 0.14 15 -0.29 16 -0.29 17 0.14 18 0.14 19 0.14 2 0.14 20 0.14 21 0.14 22 0.14 23 -0.29 24 -0.29 25 -0.28 26 -0.28 27 0.14 28 0.14 29 0.14 3 0.14 30 0.14 4 0.14 43 0.15 44 0.15 49 0.15 5 0.14 50 0.15 6 0.14 67 0.15 68 0.15 7 -0.28 8 -0.28 9 -0.29 > 15 > 11 1 19 hydrophobe 1 20 hydrophobe 1 21 hydrophobe 1 22 hydrophobe 3 25 27 28 hydrophobe 3 26 29 30 hydrophobe 4 1 5 7 15 hydrophobe 4 11 13 17 23 hydrophobe 4 12 14 18 24 hydrophobe 4 2 6 8 16 hydrophobe 4 3 4 9 10 hydrophobe > 30 > 0 > 0 > 1 > 3 > 0 > 1 > 1 > 0050927200000005 > 26.3605 > 55.877 > 11244481 83 18193001645052673706 12156800 1 18120656833941255260 12422481 6 17844505886375356712 12539745 222 17840900411913527782 12788726 201 18188221900782640278 15721738 202 16154007845069655267 17921350 177 18268992166476805393 20600515 1 18337117778190600837 21860390 5 18048589610396577144 3493558 16 17615123283059624067 35225 105 18197216936858985830 > 617.39 8.75 5.76 3.75 4.83 8.14 0.7 -5.27 -2.23 2.4 0.99 -3.12 -0.46 2.51 > 1176.673 > 375.2 > 2 5 10 $$$$