19686842 -OEChem-05042417383D 55 58 0 0 0 0 0 0 0999 V2000 1.4185 0.9176 -1.4523 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4017 -3.2813 -2.1602 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 -2.0555 0.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5092 0.1238 -1.6691 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 -0.2929 2.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 -0.0988 1.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 -1.2559 -1.0886 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 -0.7693 -0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 -1.5284 -0.4321 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 1.4823 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 2.2751 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 3.5359 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6203 4.2796 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 3.4064 -1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 2.0211 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 -0.5990 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 -1.0862 -2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7407 -0.9624 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 -1.4622 -1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 0.1312 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 -0.3009 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 -1.9207 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8068 0.0021 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8176 -0.7148 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 0.6722 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 2.0026 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4386 -2.9534 1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7183 2.0523 2.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7338 0.7487 2.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 -4.3690 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 1.6672 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3025 2.5688 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 4.1990 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4548 3.2571 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 4.5822 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8744 5.1976 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 3.8724 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 3.3515 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 0.4825 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -0.8663 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 -1.6217 -3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 -0.0192 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 -0.3704 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 -2.0211 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2742 -2.5375 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 -1.2368 -2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -2.2840 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2443 2.8352 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 -2.8673 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 -2.6945 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9383 2.9286 2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9454 0.2819 3.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 -5.0833 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 -4.4647 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 -4.6336 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 22 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 23 2 0 0 0 0 5 24 2 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 19686842 > 1 > 1 47 92 13 88 69 65 35 59 79 21 58 6 81 67 98 49 82 39 48 74 31 95 87 2 43 12 61 41 7 19 9 89 4 70 63 73 40 71 76 32 91 25 30 16 24 17 22 64 34 68 96 75 72 97 23 42 62 33 99 50 18 10 52 57 20 46 90 45 11 86 14 29 60 51 26 78 94 77 66 80 44 55 38 83 85 3 53 54 8 93 36 27 56 15 28 84 37 5 > 31 1 -0.08 10 -0.18 11 0.18 14 0.18 15 -0.14 16 0.3 17 0.3 18 0.3 19 0.3 2 -0.38 20 -0.09 21 0.1 22 0.5 23 0.71 24 0.81 25 0.05 26 -0.15 27 0.28 28 -0.15 29 -0.01 3 -0.43 4 -0.57 47 0.37 48 0.15 5 -0.57 51 0.15 52 0.15 6 -0.28 7 -0.66 8 -0.66 9 -0.49 > 10 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 10 15 20 21 rings 5 6 25 26 28 29 rings 6 10 11 12 13 14 15 rings 6 7 8 16 17 18 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 012C65BA00000001 > 78.5142 > 45.73 > 100830 2 18199764685573936841 10319926 262 16081088148264169533 10462674 125 17396445148255093555 10674148 151 18268442394712917196 11049842 53 17417820504121873446 11135609 201 17986124113271719641 11545043 162 16443067154178074559 1200032 147 18127155110833395024 12128747 34 16952512616659630999 12422481 6 18267860580223108485 12633257 1 18259705592827363359 13782708 43 16371000772136341722 13785724 45 18123470484587617846 14347329 18 17418105354995384937 14739800 52 17773296041108368136 14790565 3 18129106778243083053 14950920 106 18113627763911511425 15021287 119 18265322924318287571 15163728 17 17774459264375705277 15475509 8 18200890478664857382 16992787 43 18260553317199525574 19377110 9 18271810164041294275 20642791 268 18268974510578343026 21033650 10 17059499697630605799 21792938 324 17404585476742132083 21796203 349 18114449073538913058 22033318 11 18125735486645170081 22849341 161 18336544898578466958 235170 7 13686299080363542505 23559900 14 16342591535179782287 249057 25 18201427074498457343 34797466 226 14261346977642422673 3680242 22 18271246023664273993 38570 142 18264501757269202868 5104073 3 18334018319673773499 563151 74 18261398913489990224 57724786 102 18411704300516854196 6034566 193 18057902405681444249 6058803 2 18199450225216517398 86090 222 16588311535868252259 960060 61 10591763147735859363 9849439 229 17846785100770008609 9896288 288 17904774619624922930 > 586.66 14.6 4.81 2.43 17.1 0.34 -0.46 7.23 -8.99 -9.24 0.24 1.68 -0.94 -5.23 > 1228.244 > 334.2 > 2 5 10 $$$$