2086934 -OEChem-04262422063D 48 50 0 0 0 0 0 0 0999 V2000 4.6230 0.4301 -0.6045 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 3.3245 1.4750 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 -1.3809 -2.3860 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1864 0.5482 -1.9358 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 1.1079 0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7700 0.5405 1.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 -1.2141 -0.2165 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 2.4168 1.2864 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 2.3254 -0.6355 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 0.5210 -0.6184 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 -1.5800 2.1977 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 -1.6391 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5771 -2.9167 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9456 0.9839 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 1.8951 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -2.7376 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 1.4732 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 1.8480 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 0.9244 -1.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 1.3536 -1.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0469 2.6572 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 -4.0071 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7862 2.6111 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 1.1018 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4768 -0.8473 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 -1.8848 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 -3.1344 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6752 -3.0043 -2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 -1.7165 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 -0.8534 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 -1.8198 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 -3.2327 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -3.7192 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7457 -1.9208 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6617 -1.9166 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 -2.4711 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 1.5234 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 0.5357 -2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 1.3011 -2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 2.5929 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 -4.2827 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 -3.8606 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -4.8434 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7686 2.9746 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 2.9337 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7878 1.0894 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 -4.0850 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 -3.7850 -2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 6 24 2 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 8 40 1 0 0 0 0 9 18 1 0 0 0 0 9 21 2 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 46 1 0 0 0 0 11 29 3 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 2086934 > 1.4 > 12 48 127 20 67 32 36 96 81 4 53 21 88 42 109 76 118 91 69 16 93 34 105 39 97 98 129 133 117 46 95 116 75 23 73 61 11 130 90 85 125 74 121 132 41 10 123 63 106 57 111 56 24 87 114 9 79 14 82 44 58 124 52 108 70 92 128 54 89 35 120 103 131 19 65 49 43 99 62 50 60 3 78 30 119 37 55 8 51 122 113 107 18 80 101 27 25 86 102 126 77 72 68 17 47 13 29 31 28 40 64 110 38 7 1 22 115 104 5 59 84 6 94 100 71 15 112 2 33 26 45 83 66 134 > 34 1 1.45 10 -0.49 11 -0.56 12 0.36 14 -0.01 15 -0.15 17 -0.15 18 0.23 19 -0.15 2 -0.29 20 -0.15 21 0.24 23 0.29 24 0.57 25 0.1 26 0.02 27 -0.15 28 -0.11 29 0.54 3 -0.08 34 0.42 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.27 46 0.37 47 0.15 48 0.15 5 -0.65 6 -0.57 7 -0.91 8 0.03 9 -0.57 > 10 > 12 1 10 donor 1 11 acceptor 1 22 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 8 9 21 cation 5 3 25 26 27 28 rings 5 8 9 15 18 21 rings 6 14 15 17 18 19 20 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 001FD8160000000C > 30.8487 > 61.023 > 11186622 123 18412541024760619346 11513181 2 17697594394832030335 12156800 1 15366354895845962118 12363563 72 18055920046256565789 12422481 6 17687771345328283137 12633257 1 17703520934367627777 12788726 201 18201163139741266513 14251757 17 16588298367382476970 15250474 111 18410848829125957228 15537594 2 18337405880253895712 161222 619 15380484470640216520 16728300 4 18189904106861267107 17138139 8 18339078306676405638 20764821 26 17757850191523238659 20775530 9 18198620132723412663 21315759 227 17751090308278763754 21703447 108 17771325742020201945 25265897 201 17771925839072251247 392239 28 18342450465978916240 46194498 28 16227183697597803111 463206 1 18409448080997367746 6287921 2 16832630475987060771 6438754 60 18054772139148587239 66674814 147 17967803977346902170 > 565.84 10.32 4.87 2.15 6.74 2.04 0.55 3.06 1.87 -2.2 -1.6 -0.72 0.58 -3.81 > 1161.482 > 326.6 > 2 5 10 $$$$