72679346 -OEChem-03292401523D 40 41 0 0 0 0 0 0 0999 V2000 -1.3619 2.1203 -0.9210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 -2.9732 0.2104 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 -3.8063 -0.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 -3.5946 1.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0003 2.1267 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 -0.9115 -1.8053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 -1.7775 0.3693 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0553 0.0619 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1418 1.7910 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -0.8973 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 -0.3009 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 1.4421 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2851 -0.4536 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 2.3066 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3284 0.4109 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 -2.0836 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 -1.1505 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 0.9825 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 -0.7688 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2575 2.7150 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 1.3303 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 1.7981 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 0.0467 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0891 1.5853 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4486 -1.5266 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 -1.6644 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7703 3.3836 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2814 -0.0032 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 -2.2873 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 -0.9761 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 1.3644 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7969 -1.7688 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2319 2.2477 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2230 3.6255 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1922 2.9945 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8190 2.7973 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7114 -0.3801 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8690 2.3530 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8010 1.3725 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5236 0.7119 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 3 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 72679346 > 0.8 > 1 136 113 6 69 96 50 76 130 143 104 72 65 107 116 86 115 28 78 98 119 64 132 23 94 101 35 144 99 73 131 27 79 39 137 117 140 33 5 126 124 92 81 66 26 24 53 127 125 90 112 71 36 68 46 88 32 139 49 114 80 84 138 141 54 59 38 63 62 34 56 100 67 22 52 82 95 129 121 43 77 74 91 41 47 111 133 103 83 106 13 109 60 122 40 110 57 108 55 75 3 97 134 29 61 120 102 30 21 9 142 48 8 118 25 135 123 11 89 10 70 85 12 105 37 87 42 31 4 93 128 58 51 14 145 19 15 44 7 20 45 18 16 2 17 > 34 1 -0.18 10 0.72 11 0.03 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.17 17 -0.18 18 -0.15 19 -0.15 2 1.45 20 0.14 21 0.08 22 -0.15 23 -0.15 24 0.28 25 0.15 26 0.42 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 4 -0.65 5 -0.36 6 -0.57 7 -0.79 8 0.09 9 -0.14 > 6 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 11 18 19 21 22 23 rings 6 8 9 12 13 14 15 rings > 24 > 0 > 0 > 0 > 1 > 0 > 1 > 5 > 0454FFB200000001 > 69.0828 > 35.541 > 10411042 1 17617378828317295939 10493431 412 18408603673457964837 11720765 8 17488183669959555670 12166972 35 11959721685757478713 12390115 104 18342184375084111083 12760667 363 9799696999546113029 12788726 201 18047174530300497243 13402501 40 18412545418459662472 13885169 86 18335991946934922980 13944108 23 17837775529992622857 14251757 5 18340771554388255072 14251764 75 18409451379558806672 14257110 125 18410009935802524597 14341114 328 17822006502014945281 1454969 45 18342731941340689951 14790565 3 18410577283850598825 14840074 17 17603590759130646012 14849402 71 18118685413904023034 15183329 4 16702028560451827056 15198563 99 17984692583830438519 15575132 122 18113331986034880853 16126227 98 18339084894644885392 18608769 82 18267869556736737251 18785283 64 18120931715911707650 21033648 29 18342731953286647352 21365058 113 17194333569166062271 21756936 100 18340761641403028918 23227448 37 18342172306268350335 23559900 14 17762333618580769431 23845131 108 18260266313935864843 2637199 183 18410572851454600306 270888 7 18411136922236126193 3411729 13 18197782099000223817 3610482 184 18115598192001683660 444735 79 18116448097252556931 469060 322 15936960972069992171 5252454 2 18339066134105884408 59755656 520 18259981596163483898 633830 44 18342449297209786767 6442390 28 18335423447904678947 6700243 42 17405188434822682686 7288768 16 18186518821453476083 7808743 9 18409726304910487010 > 471.17 14.83 3.88 1.06 7.46 2.96 0.07 -15.79 -0.34 -1.11 -0.3 0.05 0.22 -0.51 > 975.688 > 270.2 > 2 5 10 $$$$