69932864 -OEChem-05132423143D 62 62 0 1 0 0 0 0 0999 V2000 1.8879 -0.3630 0.1706 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -2.1752 1.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7831 2.6063 -0.8042 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3266 -0.4701 1.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2928 1.1237 0.0953 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 0.4017 -0.4751 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4973 -1.4828 0.8358 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9177 -1.5735 0.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2421 -0.1166 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 1.8801 -0.2196 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6791 -2.7363 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 2.3589 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -2.7724 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 3.6659 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 -2.8582 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 -2.9288 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 3.7691 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 -1.5304 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 2.5837 1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6249 -1.6014 -2.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 2.1193 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 -0.2056 -3.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 0.9428 1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 -0.2726 -4.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 0.5691 1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5990 -0.9340 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 0.1859 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -1.2551 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 -2.1314 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5134 0.3665 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0788 0.0296 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7058 2.0664 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -2.8099 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2742 -3.6198 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6007 1.6072 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 2.5091 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 -2.1018 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5857 -2.7310 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 3.5445 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 4.5759 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 -2.8648 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -3.4672 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3929 -3.5290 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 4.7569 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -0.9790 -0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 -0.9651 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 2.8647 2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 1.7451 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 -2.1351 -2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -2.1760 -3.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6619 1.8487 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4979 2.9671 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 0.3665 -2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 0.3370 -3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 0.0713 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 1.2110 2.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 -0.8097 -5.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0154 -0.7828 -4.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1375 0.7365 -5.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3411 -0.1326 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5170 -1.3027 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9147 -1.7585 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 37 1 0 0 0 0 3 10 1 0 0 0 0 3 39 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 25 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 38 1 0 0 0 0 14 17 2 0 0 0 0 14 40 1 0 0 0 0 15 16 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 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 M END > 69932864 > 1.6 > 1 113 46 11 107 66 77 60 21 17 52 71 68 75 47 106 5 84 94 36 2 110 42 99 130 117 114 81 101 26 95 116 64 78 83 24 38 9 124 122 44 45 79 98 91 50 102 35 29 51 80 126 63 111 104 100 49 58 70 32 82 13 89 18 25 6 97 56 119 61 105 112 120 90 86 125 3 59 28 37 20 34 54 115 41 103 108 19 55 96 88 109 72 30 65 123 129 12 7 74 69 53 73 33 127 85 118 8 87 67 22 10 15 16 76 93 43 92 121 14 31 62 128 27 4 39 48 57 40 23 > 26 1 -0.56 10 0.28 11 0.14 12 0.14 13 -0.29 14 -0.29 15 -0.29 16 0.14 17 -0.29 19 0.14 2 -0.68 23 0.06 25 0.66 26 0.28 3 -0.68 37 0.4 38 0.15 39 0.4 4 -0.43 40 0.15 41 0.15 44 0.15 5 -0.57 6 0.28 7 0.28 8 0.28 > 15 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 5 acceptor 4 17 19 21 23 hydrophobe 5 1 6 7 8 9 rings 5 15 16 18 20 22 hydrophobe > 26 > 2 > 2 > 2 > 0 > 0 > 1 > 1 > 042B174000000001 > 31.6345 > 50.747 > 1100329 8 18338807830498796144 12156800 1 15666838586006965864 12539773 59 17845373232923727681 13165054 342 16604671496386281817 13947930 73 17532101651269202690 14117953 113 18123477072855901169 15003188 3 15176720781031465521 19026451 147 16766719619720119494 20771845 140 16486715636035430619 22113638 7 18410860970676821480 445580 8 17988647329259348353 6438718 38 17702678781216180036 > 505.72 8.15 4.72 2.99 1.95 2.22 5.05 -1.49 -3.16 -2.09 -1.3 3.9 -1 -2.03 > 981.711 > 306.3 > 2 5 10 $$$$