5456435 -OEChem-04232402063D 52 54 0 0 0 0 0 0 0999 V2000 -1.3579 -5.6087 -0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8989 -0.4938 0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 2.3366 -1.7097 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2386 1.2879 -1.1644 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 -1.1699 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 0.5381 -0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 2.3265 0.5451 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3637 1.9559 0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 1.9012 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 2.8736 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4405 2.2911 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 -1.8877 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 4.2208 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7068 -0.5446 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 2.4934 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7604 3.6458 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7779 4.6106 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 0.3122 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -2.0268 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8721 -2.9510 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 -4.3795 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 -3.2871 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 -4.2114 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8763 0.7986 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 1.0554 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 -0.9603 1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 0.5874 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -1.4594 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 -0.7180 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 -5.7093 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9857 2.1725 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 0.3364 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2606 1.6137 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 4.9778 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7740 3.9509 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 5.6654 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -1.2144 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9303 -2.8365 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 2.4605 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0946 -3.3488 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 -5.0584 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 0.2365 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 2.0047 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9188 2.5974 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 -1.5119 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 -2.4073 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 -5.4668 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 -5.1108 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 -6.7553 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5390 1.6315 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7129 2.6873 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3418 2.9314 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 30 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 29 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 39 1 0 0 0 0 8 24 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 5456435 > 1 > 1 81 69 21 18 91 68 113 59 119 49 15 16 89 48 47 10 70 117 110 75 35 99 57 84 104 95 79 100 66 23 65 86 90 43 33 37 26 61 78 112 67 96 83 107 44 74 87 52 25 41 118 115 73 102 5 111 24 116 63 82 108 22 60 121 58 109 30 105 101 114 42 53 77 92 46 19 14 2 120 98 32 76 80 31 17 85 20 11 8 93 13 103 55 50 56 64 39 29 54 97 106 71 88 94 3 6 40 38 51 45 28 9 12 72 4 36 62 27 7 34 > 45 1 -0.36 10 0.09 11 -0.15 12 0.09 13 -0.15 14 0.54 15 0.54 16 -0.15 17 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.05 25 -0.15 26 -0.15 27 0.09 28 -0.14 29 0.54 3 -0.57 30 0.28 31 0.28 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.15 46 0.15 5 -0.57 6 -0.55 7 -0.41 8 -0.52 9 0.12 > 9 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 12 19 20 21 22 23 rings 6 18 25 26 27 28 29 rings 6 9 10 11 13 16 17 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 15 > 0053423300000001 > 113.4504 > 57.351 > 10050765 1 18410854383384009696 10290309 65 17904479606315378308 10462674 296 17264964478501057830 10483366 6 18339345441305688007 10940486 97 18334582355885389708 11014199 57 17905888432908056826 11227688 84 17324947222155233809 11513181 2 18127965321906906639 11756154 67 18122349235982579203 12107183 9 18119237364804902050 12788726 201 18262230135733008210 138480 1 16826430308511598113 14251757 5 18410856585742188890 14444916 359 18125739889065560729 14659021 117 18266168624937933712 14790565 3 18194683657314862161 14844126 61 18336551598764521793 14866123 147 18412826898179473667 15230672 131 18121501259452240054 15250474 111 18261944172863372778 15297060 5 18199468766331085560 15320295 44 18262528095538129468 15320467 1 18411135883038851738 15400415 2 18267021644298974584 15439362 3 17688307885902840677 15927050 60 18125998257682409853 16719943 64 18339357453269106363 20775438 99 16758831788687241751 20775530 9 18050277365193557307 21133410 171 17402274651336199738 21344244 246 17905871601997061861 23516275 137 17831885463635074530 23559900 14 17474660028708991175 23569943 247 14332019062608035300 3882209 13 17334172077536770987 4435113 14 17774181058064422342 4573279 73 18046072820371872932 463206 1 17830735722417752147 508706 21 18272092686109090310 5265222 85 18411703153661113113 581034 39 18338808835537220758 613672 6 17764280122969749939 6176135 31 18122055399899554418 653340 110 18339908420611697936 6700243 42 17695668342639152454 > 593.68 14.36 8.19 0.89 27.46 8.64 0.07 -6.98 0.39 -11.89 1 0.51 -0.17 -1.6 > 1280.999 > 324.7 > 2 5 10 $$$$