638072 -OEChem-05082410513D 80 79 0 0 0 0 0 0 0999 V2000 -0.8176 -1.2475 -1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 -1.0435 1.6688 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 3.8733 -0.9496 -2.2426 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 3.0252 -0.9965 2.6209 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 3.9027 -1.5075 0.2605 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 4.1110 -0.6808 -0.7827 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 1.7951 1.2316 2.3522 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 0.6287 2.0692 1.8714 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 1.9246 -0.0923 2.1379 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 1.0259 3.1989 0.9119 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 3.4090 -2.9231 0.1442 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 2.8312 1.9689 3.1607 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 -0.1556 4.0024 0.4437 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 -0.5325 4.2705 -0.8207 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 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 -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 4.9790 -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 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 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 -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 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 1.3156 0.4052 -1.2437 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 -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 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 -3.1848 -3.0305 -0.9634 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 -5.5426 -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 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 0.8386 -3.0518 -3.2346 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 -0.3363 -2.0752 -4.1402 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 2.3983 -3.0086 0.5553 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 -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 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 -5.4864 -1.4027 -0.2550 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 -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 -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 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 0 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 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 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 > 638072 > 1.8 > 5 66 107 147 90 25 82 63 79 24 88 13 121 78 1 114 141 45 6 73 95 28 86 20 46 89 129 139 67 113 72 77 70 15 111 11 130 142 3 59 34 49 115 84 43 132 10 39 40 145 22 112 94 29 103 17 119 12 100 48 136 57 85 30 62 105 138 69 106 91 98 135 37 118 2 71 148 53 144 54 146 33 120 109 76 125 108 137 133 81 96 140 131 38 83 31 44 68 65 14 60 16 116 124 35 87 92 61 122 19 97 42 99 123 134 128 26 74 56 23 143 9 51 110 104 32 127 4 21 64 41 58 101 18 93 27 117 102 126 75 50 7 47 80 55 52 8 36 > 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 > 4 > 0 > 0 > 1 > 1 > 0009BC7800000005 > 26.3605 > 55.877 > 11244481 83 18193001645052673706 12156800 1 18120656833941255260 12422481 6 17773010138494681154 12539745 222 17840900411913527782 12788726 201 18188221900782640278 15721738 202 16154007845069648763 17921350 177 18268992166476805393 20600515 1 18337117778195869093 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 $$$$