1548942 -OEChem-04262415453D 49 49 0 0 0 0 0 0 0999 V2000 -0.9910 2.0933 -1.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -2.6858 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8759 -2.0681 1.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 2.6025 -0.3429 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 1.2153 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 2.6856 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0107 0.6158 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 3.2782 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 -1.6695 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9740 -0.8294 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 2.5907 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -1.8488 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 2.0146 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6765 0.9279 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 -2.3181 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 -2.2688 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 -0.3915 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 1.2378 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 -1.4011 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 0.2282 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 -1.0913 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 -2.9178 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 0.6184 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 1.1291 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 3.2714 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 2.7734 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5037 1.1707 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 0.7787 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 3.2184 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 4.3378 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0277 -0.6166 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9287 -1.0489 2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9374 -2.8641 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 2.8220 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 1.6318 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 3.0670 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3054 -2.1830 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1694 -1.8687 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2943 -3.3943 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6627 -3.3395 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7698 -2.1460 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -1.7710 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 -0.5706 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 2.2621 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5207 0.4837 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6633 -1.6686 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 -3.9919 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -2.6666 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4501 -2.4091 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 46 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 M END > 1548942 > 1.2 > 4 80 113 69 76 65 20 99 136 85 100 37 91 98 121 54 33 29 92 68 5 79 53 46 31 30 97 103 64 6 57 86 10 107 102 90 40 52 25 96 12 89 45 73 34 93 63 122 84 105 114 111 60 71 110 74 115 43 127 26 59 32 83 47 48 13 42 129 24 75 78 135 19 27 77 62 17 9 95 112 88 28 70 18 140 106 35 108 38 87 116 61 22 7 39 125 137 138 133 82 66 36 44 2 21 81 1 130 51 117 14 15 8 119 109 131 16 120 55 67 49 126 134 118 11 58 101 3 72 132 41 94 56 50 104 124 139 23 123 128 > 25 1 -0.57 10 -0.29 11 0.57 12 -0.29 13 0.44 14 -0.14 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.28 3 -0.53 32 0.15 33 0.15 36 0.37 4 -0.73 43 0.15 44 0.15 45 0.15 46 0.45 7 0.14 8 0.06 9 0.14 > 10 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 9 15 16 hydrophobe 5 5 6 7 8 10 hydrophobe 6 14 17 18 19 20 21 rings > 22 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 0017A28E00000004 > 42.0265 > 35.52 > 11118852 30 18343311382976510550 11552529 35 18201440212102042793 12100795 323 18055919784057968735 12553582 1 18338535130414551407 12633257 1 17632590352701371281 14251757 17 16733534035516945659 15537594 2 18265921170566154705 19026451 147 18195799893967554603 20621476 51 18413389822067730969 21315759 227 17605852536226797179 21673915 165 18413109472061072608 339767 52 18410287034539850673 463206 1 18195534911823029267 7064713 232 17917444090020826667 > 430.16 10.98 4.36 1.45 1.46 0.98 -0.05 -7.26 -2.67 1.32 0.75 1.04 -0.13 -2.1 > 857.978 > 254.7 > 2 5 10 $$$$