53481459 -OEChem-09042100363D 55 54 0 1 0 0 0 0 0999 V2000 4.8768 -2.8646 -0.7529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9996 3.5427 -0.5903 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 3.7519 0.5552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 2.6391 -1.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 -0.9756 -1.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 2.0706 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 2.4584 1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 3.0518 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 -1.1284 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6438 1.4956 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1074 0.1323 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 -2.3850 -0.1724 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3548 1.3811 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 2.6035 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4719 1.3276 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 -3.4512 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7404 0.1813 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 2.6307 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2350 -1.1571 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 -3.6253 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9122 -1.4259 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -2.7896 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 -2.3092 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 -2.9795 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 -2.1752 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 1.0706 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 2.0010 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0234 2.5324 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8137 3.4611 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7451 3.1503 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 4.0538 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8572 -1.2718 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 -0.9494 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3239 1.8580 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 0.5351 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 -0.0012 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 0.2750 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0193 -2.1405 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 1.5159 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 1.2730 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 1.6215 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 2.5520 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8964 2.2427 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 -4.1193 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3560 0.2147 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1315 -1.2312 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9446 -1.9335 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2192 -2.1731 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 -4.4285 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 3.2321 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 -1.9770 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3754 -3.0407 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 -3.7807 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6619 4.5577 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -1.4005 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 48 1 0 0 0 0 2 14 1 0 0 0 0 2 50 1 0 0 0 0 3 18 1 0 0 0 0 3 54 1 0 0 0 0 4 18 2 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 43 1 0 0 0 0 16 20 2 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 55 1 0 0 0 0 M END > 53481459 > 1.2 > 1 44 99 58 62 97 102 67 12 66 107 30 31 52 79 89 104 88 111 125 36 101 4 105 80 96 72 51 109 26 83 64 127 87 110 123 122 28 85 49 63 115 15 93 47 73 21 94 35 75 6 86 34 116 55 22 90 76 18 103 50 69 57 84 118 65 78 17 40 128 20 32 2 43 8 53 48 60 29 70 61 9 91 11 45 71 114 59 92 16 77 42 27 24 54 124 95 106 74 38 39 98 108 81 126 41 56 113 23 100 117 25 46 112 14 19 120 121 119 5 82 68 13 37 7 3 10 33 > 31 1 -0.68 10 0.14 12 0.42 13 0.06 14 0.28 15 -0.29 16 -0.29 17 -0.29 18 0.66 19 0.2 2 -0.68 20 -0.15 21 0.49 22 -0.15 23 -0.14 24 -0.15 25 -0.15 3 -0.65 4 -0.57 43 0.15 44 0.15 45 0.15 48 0.4 49 0.15 5 -0.57 50 0.4 51 0.15 52 0.15 53 0.15 54 0.5 55 0.15 > 15 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 18 anion 5 6 7 8 10 15 hydrophobe > 25 > 1 > 0 > 4 > 0 > 0 > 1 > 3 > 03300FF300000001 > 24.1345 > 45.731 > 10049733 16 17974590271099953540 10670039 82 18196373611161523902 11513181 2 18130792290961043310 1361 2 18408045121498807648 14251764 38 18342179938156248782 14429114 114 18340482369612672473 14790565 3 18410575110723292993 15001296 14 18335417959046679441 16120349 306 18342185470628358705 16719943 64 18121215656114672048 17627616 140 18409168805254967433 21623110 236 18339924810407437153 21734292 116 18411979144027286139 245318 6 18115038505416513046 338550 245 18337112272137109100 373842 8 18336270119350328075 437795 70 17983880903477691958 45266715 3 17264939150972833093 5047190 36 17405451908869126032 5312544 6 18409450267346548776 9543594 6 18339082566972466696 > 485.14 13.78 6.18 1.12 2.7 1.1 0.09 3.19 0.58 -6.25 -0.46 0.49 0.2 -1.95 > 929.741 > 293.3 > 2 5 10 $$$$