22675346 -OEChem-03292406253D 36 36 0 0 0 0 0 0 0999 V2000 -0.1883 -3.5037 -0.1930 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 -0.0755 -0.4926 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 1.4049 -0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1364 0.1914 0.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -1.0355 -1.6473 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 1.3118 0.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -0.5924 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 -0.7587 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.3456 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2983 -1.9743 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 2.5399 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 -0.9119 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9892 0.2343 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -2.0858 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4855 -0.9814 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 3.7740 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 -0.4066 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2415 2.5239 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -1.5026 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 0.1543 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 1.2679 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 2.4182 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6514 2.6410 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -1.5988 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -1.4400 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 -3.0248 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 -1.0740 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 3.8955 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 3.6847 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 4.6714 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7692 0.2935 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0382 0.1381 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9333 -1.2347 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 3.2735 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 2.9016 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 2.4145 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 22675346 > 0.8 > 1 29 28 59 7 94 95 76 68 31 117 11 35 4 67 6 34 111 83 32 75 12 106 48 101 36 22 23 84 9 99 85 27 26 14 72 40 71 113 41 53 108 37 86 70 116 17 105 30 21 2 55 100 73 42 33 93 54 15 65 107 79 24 38 62 102 115 5 80 96 120 45 60 58 114 49 110 13 50 104 78 46 89 103 16 118 43 56 91 88 119 69 112 3 25 51 44 57 18 90 47 64 87 81 8 10 98 61 39 63 52 19 20 109 92 82 66 77 74 97 121 > 19 1 -0.11 10 0.11 11 0.28 12 0.28 13 0.08 14 -0.15 15 -0.15 18 0.28 2 1.24 21 0.15 26 0.15 27 0.15 3 -0.55 4 -0.55 5 -0.7 6 -0.36 7 0.14 8 -0.14 9 -0.15 > 7 > 4 1 1 hydrophobe 1 5 acceptor 1 6 acceptor 6 8 9 10 13 14 15 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0159FF9200000001 > 36.1369 > 20.297 > 12403260 363 18339918328890519103 13132413 78 18410569570241621066 13140716 1 18338525230726203849 14178342 30 18342464698951726499 15442244 35 18337107964285021648 15852999 172 17775291551486080822 16945 1 18339377356237512455 17041 49 18335142003060895316 17492 89 18120371227333217178 17980427 23 18131062779295248524 1813 80 17168146668600043862 18186145 218 17916605132315374567 192875 21 18268699666419149631 20600515 1 18342179934341634748 20671657 1 18189902104821334100 212916 134 18200015266781594898 21501502 16 18267027347793166101 21524375 3 18260269633792148635 23175994 123 15357975633969124550 23402539 116 18342446020149434206 23557571 272 17704075109586259939 23558518 356 18264490774699976155 23559900 14 18196925798105496106 23598291 2 18261671596784709470 2748010 2 17688036305981250773 3286 77 18114462374197910447 350125 39 18337956787498846825 4409770 3 17898831471287060372 58051976 378 18342457024362341175 6992083 37 18335423469210112656 7364860 26 18120935272518479912 74978 22 18263365965546131790 7832392 63 18267594511404793461 81228 2 18049744939841630040 9862522 239 17971459711564138365 9981440 41 17253145840381816192 > 356.75 7.23 3.92 1.02 4.97 1.68 -0.12 0.17 2.11 -0.95 -0.76 0.5 0.05 -1.07 > 684.453 > 222.5 > 2 5 10 $$$$