45272995 -OEChem-04242415223D 51 53 0 0 0 0 0 0 0999 V2000 5.2259 -2.6305 -0.1179 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 0.2587 -0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5989 -2.4881 0.9865 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4545 -2.8801 0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 -3.4521 0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 3.3957 0.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 1.0875 -0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0897 -3.0596 -0.1733 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 -0.9574 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 0.0133 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 -0.6014 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0304 0.7252 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 1.3398 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9743 1.6959 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3767 -0.9038 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1496 -0.3346 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 0.3944 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 -2.7466 -1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 2.4197 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1674 -1.2043 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -2.0946 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 2.3537 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 1.3572 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 1.2937 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 3.6093 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0885 2.5469 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6170 -0.4494 2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6673 -2.3616 -2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 3.6728 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 -1.3472 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0354 2.1082 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 2.7413 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7579 0.5768 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5543 -0.8823 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3140 -0.8684 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 1.1760 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8534 0.6247 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 0.3110 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4495 -2.0690 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 -2.4900 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9226 -3.7764 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 0.3596 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 4.4971 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1439 2.6688 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3711 0.2901 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0573 -1.1085 3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7784 0.0783 2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 -2.1835 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8026 -3.3969 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0469 -1.7060 -2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 4.5990 -1.2295 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 9 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 6 22 2 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 7 38 1 0 0 0 0 8 21 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 43 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 45272995 > 1.2 > 2 67 46 117 69 112 107 99 59 62 77 105 8 18 93 27 48 35 20 89 38 45 104 71 12 5 24 56 79 115 4 113 23 28 30 80 110 50 63 90 15 68 19 97 78 118 70 32 11 49 61 108 6 65 58 81 98 116 31 53 100 41 33 76 7 73 85 60 21 17 10 92 25 29 43 36 106 39 91 103 111 51 101 95 52 3 82 44 88 14 64 47 87 72 84 57 55 96 114 109 66 34 40 75 37 1 54 9 42 26 94 16 83 86 13 74 102 22 > 37 1 1.2 10 -0.14 11 -0.15 12 0.12 13 -0.15 14 -0.15 15 -0.18 16 0.14 17 0.46 18 0.11 19 0.09 2 -0.36 20 -0.04 21 0.11 22 0.54 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.18 29 -0.15 3 -0.02 30 0.15 31 0.15 32 0.15 38 0.37 4 -0.65 42 0.15 43 0.15 44 0.15 5 -0.65 51 0.15 6 -0.57 7 -0.55 8 -0.41 9 -0.01 > 7 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 3 8 15 20 21 rings 6 19 23 24 25 26 29 rings 6 9 10 11 12 13 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02B2CFA300000002 > 77.5502 > 45.692 > 10391435 84 18337093614504140000 11059845 2 17915762907247698065 11497681 19 18334016069590834948 117089 54 18262808492198726939 11796584 16 18121773925308173064 11963148 33 18409156719713323210 12107183 9 18271257066927518937 12422481 6 17703794712878592639 12623949 98 18343872117212292628 13540713 4 18264185050523704317 1361 4 18337389340899705146 13690498 29 18188213091652034413 13782708 43 18341608200926482944 13911852 28 18410853304730150389 14211702 104 18410575054946519598 14556957 393 14562522947316375319 14950920 106 17203324559345674457 15361156 5 18042422269225068292 15684393 108 17604164669713882335 15728490 83 18337112242120096859 16110190 28 18202284710537339615 17492 89 18337388254146320156 17780758 139 17988928890562705753 19301676 85 17545592358484596423 19303781 99 18187074074925813742 20398071 356 18409451388401701787 21197605 99 18413105091954547122 21682296 61 18335423513088272107 22149856 69 18343308063463352072 229767 44 18059293270626849095 229767 8 18269282261854475246 23424784 1240 18200317611299899678 23522609 53 18121533325372578005 23559900 14 18122894344984887288 4073 2 18337668590962180048 4144715 1 18126847093460578600 444735 86 18188479203741814834 50009960 94 17898545624434861754 5104073 3 18201998781542503736 513202 73 18407477761246631501 56633871 153 18271525390260525991 636775 8 18341058428818799902 6431902 208 18409721863840606063 6698420 124 17837487458321257113 7970288 3 18337668745549081375 8863177 126 18413106135124632764 > 561.35 20.98 4.92 1.27 1.11 0.55 0.02 -21.53 -4.73 0.61 1.35 1.63 -0.74 1.44 > 1192.897 > 315.9 > 2 5 10 $$$$