57369967 -OEChem-04262411173D 58 57 0 1 0 0 0 0 0999 V2000 0.7157 -2.3615 -0.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 -3.2632 -2.0999 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 2.9899 -2.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 3.2069 -0.4613 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 -2.0737 -0.2865 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5181 -3.1867 -0.6690 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2435 -2.0000 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9552 -3.0234 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3574 -0.4705 1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 -0.2714 2.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 -0.3505 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 -0.9856 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 -1.2905 2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 -0.5839 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6088 -1.7300 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -0.7704 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3031 -0.5025 -2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7339 0.5225 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 3.1665 1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 3.2145 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 1.7712 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 1.8658 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 3.0322 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 3.0945 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8584 -1.1039 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 -4.1521 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -1.7241 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 -2.9876 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 -3.8387 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 -3.1211 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 -1.4551 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0884 0.2752 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6837 0.7447 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 -0.3397 3.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 -1.0835 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 0.6441 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 0.0498 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 -2.3253 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2295 0.1618 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 -1.5700 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7034 -1.5727 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 -3.2198 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1361 -4.0092 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0008 -0.9416 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5943 -1.2602 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2571 -0.6693 -2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 0.4821 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7294 0.5642 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8888 0.5373 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 3.3188 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 4.0083 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 4.1777 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 2.4470 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 2.6896 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 0.9775 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 2.0573 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 3.8176 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9012 3.0205 -2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 42 1 0 0 0 0 2 6 1 0 0 0 0 2 43 1 0 0 0 0 3 24 1 0 0 0 0 3 58 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 3 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 3 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 3 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 M END > 57369967 > 1.6 > 2 28 9 61 79 7 20 49 82 75 29 16 52 57 21 65 66 46 62 53 25 36 118 23 115 68 58 109 84 33 69 22 37 73 34 1 105 70 17 93 5 110 90 101 108 48 80 10 77 41 91 85 99 86 19 96 26 107 97 54 35 59 11 32 88 27 94 4 117 95 47 98 114 106 104 81 102 13 87 64 83 51 67 14 111 76 39 116 100 71 56 31 40 74 45 15 3 42 113 92 24 8 18 38 50 30 60 55 112 78 89 119 44 72 63 6 103 12 43 > 28 1 -0.68 10 0.14 12 -0.29 13 -0.29 15 -0.29 16 -0.29 18 0.28 19 0.14 2 -0.68 21 -0.29 22 -0.29 23 0.06 24 0.66 3 -0.65 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.4 43 0.4 44 0.15 5 0.28 54 0.15 55 0.15 58 0.5 6 0.28 7 0.14 8 0.14 > 15 > 10 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 20 22 23 hydrophobe 5 9 10 11 13 14 hydrophobe > 24 > 2 > 0 > 0 > 3 > 0 > 1 > 1 > 036B656F00000002 > 13.3332 > 50.817 > 10429389 16 17630904715634822150 10670039 82 18340204094544872170 11513181 2 17700115888447400812 12147406 95 17624124306478311599 13947920 75 18335994099419575836 14117953 113 17903623091273490437 14840074 17 18116162077593999233 15001296 14 18263359355602285705 15297060 5 18058740078384930313 15975801 100 17536893078704725606 17977149 70 18198352745381883446 20765182 5 18338507638339952592 3052486 1 18410295787656852030 445580 8 18261958427343025509 5282940 2 18043527437519705233 581034 39 17981620259893664664 6287921 2 17693384343207429409 9925002 15 18054769935497398971 > 470.43 9.69 5.24 2.19 7.9 2.18 -0.09 -1.46 -1.07 -4.02 -1.94 2.58 0.07 -1.89 > 887.151 > 289.2 > 2 5 10 $$$$