1105 -OEChem-04162407163D 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 3 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 > 1105 > 1.8 > 5 67 108 149 90 26 82 64 79 25 88 13 122 78 1 115 143 6 15 86 95 20 68 114 29 89 74 132 47 71 73 141 11 112 133 144 3 40 23 147 35 50 41 84 45 135 116 10 101 94 126 60 17 104 113 30 120 12 85 140 63 137 98 150 2 91 131 49 106 146 121 138 107 34 38 31 54 119 72 58 32 70 77 127 55 148 81 109 66 36 61 46 123 83 134 96 117 69 142 130 14 9 110 136 139 87 19 44 99 62 97 100 27 92 39 125 105 57 22 93 75 24 52 16 129 33 4 111 145 65 21 51 102 18 42 59 43 103 124 76 118 128 56 7 48 80 8 53 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 > 0 > 4 > 0 > 1 > 1 > 0000045100000005 > 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 $$$$