69933300 -OEChem-04192408413D 62 62 0 1 0 0 0 0 0999 V2000 1.6287 1.1932 -0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 3.1106 2.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 3.6184 -1.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9025 -0.4833 1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 0.4756 1.7824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 1.3245 0.7569 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0574 2.4794 -0.7173 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6377 2.8169 0.9808 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3137 3.3579 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 0.5806 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 2.3223 -1.0484 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5235 -0.9080 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 1.4773 -2.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.6602 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -3.1415 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 0.9455 -2.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9155 -3.8862 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -0.3624 -2.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -1.5274 -2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 -2.7657 -1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8493 -3.0336 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 -2.1239 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8109 -2.2074 2.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 -1.9024 2.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6472 -0.4956 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3776 0.7953 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 0.8759 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 2.8886 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 3.2161 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 3.2269 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 4.4243 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 0.7088 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 1.0011 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 1.8578 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 -1.3434 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 -1.0401 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 2.0987 -3.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 0.6705 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 -1.5563 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4158 -1.2123 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 4.0784 2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 3.5147 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 -3.6006 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -3.2498 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8172 1.6671 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 -3.4720 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5465 -3.8240 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 -4.9435 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 -0.6168 -2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4332 -1.2514 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.8021 -3.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 -3.4804 -2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2572 -3.9747 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 -2.4144 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 -1.0793 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -1.5161 2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6477 -3.2139 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 -2.0167 3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8594 -2.6187 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 1.4844 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7260 1.1970 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3811 0.6635 0.2642 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 41 1 0 0 0 0 3 11 1 0 0 0 0 3 42 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 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 9 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 10 33 1 0 0 0 0 11 13 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 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 2 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 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 24 25 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 > 69933300 > 1.6 > 6 28 1 90 120 134 2 129 92 127 69 25 116 99 34 14 64 91 93 49 88 107 108 23 55 71 115 132 66 38 113 50 111 117 52 9 125 101 45 81 31 59 40 87 83 53 118 70 29 105 86 61 78 95 47 131 24 84 39 130 43 65 51 121 10 73 46 37 114 82 44 80 32 35 128 36 85 20 89 96 135 42 102 109 110 13 106 79 94 123 58 124 103 77 41 21 104 48 133 30 12 119 7 74 62 22 98 54 17 3 126 100 76 19 18 60 112 75 26 122 97 8 11 67 72 57 16 56 15 5 33 4 68 63 27 > 25 1 -0.56 11 0.28 13 0.14 16 -0.29 18 -0.29 19 0.28 2 -0.68 20 -0.29 21 -0.29 22 0.14 24 0.06 25 0.66 26 0.28 3 -0.68 4 -0.43 41 0.4 42 0.4 45 0.15 49 0.15 5 -0.57 52 0.15 53 0.15 6 0.28 7 0.28 8 0.28 > 15 > 10 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 4 10 12 14 15 hydrophobe 4 21 22 23 24 hydrophobe 5 1 6 7 8 9 rings > 26 > 2 > 2 > 2 > 0 > 0 > 1 > 1 > 042B18F400000006 > 34.246 > 50.747 > 10764073 3 18121515569934487117 107951 10 17466787074075971372 11135609 12 17967807271934951432 11756154 5 18191865618304465794 12156800 1 17687506414085093646 13583140 156 17343506901355056833 14040221 15 18263625391042232623 17974551 9 18267604540005652835 19315092 285 16481864710259330550 3737641 26 18410300246297031758 437815 12 18337397036985123578 445580 2 18335425642975248013 445580 42 17825087248034452122 > 505.72 9.98 5.28 2.62 6.72 0.56 -0.65 -8.47 3.66 5.03 0 -2.92 0.1 2.3 > 981.127 > 306.2 > 2 5 10 $$$$