2375 -OEChem-09292102383D 43 44 0 1 0 0 0 0 0999 V2000 2.9018 0.9317 -0.6541 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4013 -3.7222 0.1278 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7862 -2.2514 2.0527 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 -1.4582 1.4377 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6509 -2.8540 0.1439 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 3.6428 0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 2.0193 -1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 0.5027 -1.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 3.0255 -0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6862 1.2873 0.6856 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6067 -0.8544 -1.8183 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 2.5236 1.0242 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3391 1.3195 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 2.8679 2.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 2.3173 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 -0.4682 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 0.8334 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 -1.7400 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3027 -0.2673 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5755 -0.2156 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 -2.8451 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1335 -1.3721 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 1.4483 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7951 -0.6627 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 -2.6610 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 -0.0543 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 1.0012 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 -1.7977 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5947 -0.4963 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 1.5296 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 0.4193 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9405 3.1950 3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6085 2.0229 3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 3.7007 2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 0.7817 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 3.4790 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 -1.9028 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7328 0.7279 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 -0.6803 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 -3.8487 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1930 -1.2294 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 2.2678 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 1.4853 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 25 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 12 1 0 0 0 0 6 36 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 29 3 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 43 1 0 0 0 0 M END > 2375 > 0.8 > 1 100 145 14 90 147 89 117 58 101 157 33 87 13 103 73 150 83 136 16 53 118 134 121 153 109 71 62 152 55 131 38 115 67 12 124 128 151 155 81 69 37 63 93 56 111 21 59 122 125 102 95 137 120 149 140 88 91 57 112 49 158 36 85 72 154 30 24 129 113 34 74 110 66 116 35 146 108 84 31 4 98 41 142 127 17 68 123 22 130 44 138 104 92 143 29 45 18 60 135 52 105 10 86 19 97 15 50 25 133 32 126 119 107 82 20 106 75 99 11 70 77 51 54 144 27 46 64 39 80 132 23 43 148 3 48 78 5 76 7 94 47 6 141 79 42 40 65 26 8 96 2 114 159 139 28 156 9 61 > 37 1 1.2 10 -0.55 11 -0.56 12 0.34 13 0.11 15 0.57 16 -0.01 17 0.12 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 0.19 26 0.07 27 -0.15 28 1.16 29 0.48 3 -0.34 35 0.37 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.34 6 -0.68 7 -0.65 8 -0.65 9 -0.57 > 7 > 9 1 10 donor 1 11 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 16 18 19 21 22 25 rings 6 17 20 23 24 26 27 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0000094700000001 > 57.5294 > 45.704 > 11135609 201 8430303641573611975 11204353 107 18195532725954181646 11796584 16 18114173095508248408 12107183 9 18200051559730065161 12633257 1 17346604109524786045 12760667 363 18341332206480879595 13402501 40 18408044021823629731 13533116 47 17988074629904368353 13631057 29 18269273453366466106 13782708 43 18336829783849115231 13955234 65 18056196019127606008 14251751 18 18260271841073035966 14848178 5 18337670820075976210 14866123 147 18196376914370897169 14910302 57 18114731711945234909 14950920 106 17773890864293732739 15019793 15 17980478180956450327 15183329 4 17095236982587365502 15352361 1 18411139100232697758 15510800 12 18408877417752363138 15728490 83 18048328747084783194 17492 89 18055354627103371478 18393751 57 10663809811182720221 19315092 285 17488738025271811723 19319366 153 18126287686849525316 20567600 70 18410293610404079058 21033650 10 16732978678966211445 21307412 95 18260824896028585951 21315764 119 17821725005779546255 21344244 78 15554162657622784841 22393880 68 17676200251996464318 23559900 14 18113897204099818565 23569943 247 18341607093601133895 23572383 38 18334295357844051282 244849 19 18196903682924133716 25025965 108 17912621541770514646 25122255 55 18408609140782917542 2838139 119 13623529060923937718 3004659 81 18113896052990476268 314194 84 18272932747594587348 32027 91 18411412938604770395 329604 57 18408890612028714886 3421961 26 18341896341766647416 345986 75 17560812025615585312 439807 62 18259993668952621075 46194498 28 17822008744220307556 463206 1 18342455945866828326 5104073 3 18060707177738804848 5486654 36 18342465789879039201 6431902 208 18340206289489594094 6608658 132 15141227794816062735 6669772 16 18055065721706696592 7970288 3 18339361860312266370 9980921 52 17914042360392230455 > 538.12 15.69 4.05 1.59 1.29 0.4 -0.43 -17 2.65 -4.09 -1.27 1.86 0.43 1.28 > 1144.107 > 302.2 > 2 5 10 $$$$