46882973 -OEChem-05052413543D 63 65 0 1 0 0 0 0 0999 V2000 6.6672 -0.4872 0.2541 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 3.7380 -0.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 -1.4487 -2.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 2.7049 0.2262 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 -2.6970 -0.6135 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 1.7087 1.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 0.9252 -0.3618 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1680 2.0199 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 1.6443 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 0.1358 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 3.1682 -1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 3.7614 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4831 -0.0738 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 -0.9219 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2846 -0.7975 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6245 -0.2517 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 2.7901 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 -1.7026 -1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2277 -1.6993 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 -1.1533 2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3691 -1.8771 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -3.0332 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 -3.4956 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 1.1843 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 -4.1015 1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 -2.8611 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 0.0889 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 1.7627 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 -0.4277 1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 1.2460 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 0.1508 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6358 1.5838 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9869 2.4448 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 0.9526 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 2.1758 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 0.8099 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 -0.3379 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8629 3.9496 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 2.8065 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 4.5328 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1624 4.2403 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 -1.6435 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 -0.4694 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 -0.6768 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 0.2787 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8524 -2.2625 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6775 -1.2932 3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 1.2187 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1032 -2.5792 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 -3.3683 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 -2.1457 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 -4.5104 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -3.5823 -2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 -4.3252 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 -5.0297 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 -3.7913 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -1.8386 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7609 -2.8238 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0610 -3.4426 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 -0.3703 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1001 2.5944 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5441 -1.2821 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 1.7021 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 16 20 2 0 0 0 0 16 45 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 1 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 31 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 M END > 46882973 > 1.2 > 4 38 123 143 70 104 128 115 25 135 154 54 51 121 7 65 102 85 41 97 137 133 53 64 57 147 83 109 75 56 110 155 86 19 118 11 23 20 66 15 100 76 126 45 21 40 74 46 131 42 92 94 120 93 125 138 80 158 24 91 153 43 156 6 142 34 78 81 99 29 28 160 33 159 73 47 162 161 103 67 108 140 27 89 134 119 130 9 77 36 129 146 60 22 145 105 63 69 13 163 79 150 68 82 61 148 17 52 124 87 14 12 39 111 112 10 72 139 96 144 8 116 95 59 35 90 88 151 1 5 113 32 114 16 26 122 31 30 152 3 49 136 98 149 84 101 141 62 55 58 71 48 37 18 50 127 132 117 107 157 2 106 44 > 36 1 -0.18 12 0.3 13 -0.14 14 0.06 15 -0.15 16 -0.15 17 0.69 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.3 23 0.3 24 0.12 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.18 4 -0.66 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.66 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.15 7 0.14 9 0.3 > 11.2 > 6 1 2 acceptor 1 3 acceptor 1 6 donor 6 13 15 16 19 20 21 rings 6 24 27 28 29 30 31 rings 6 4 7 8 9 11 12 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CB609D00000004 > 85.8463 > 30.447 > 10169797 241 16886988626143034275 10675989 125 16178185306763881967 11578080 2 17315900080047473639 11756154 5 18261669385277375306 12156800 1 17107946495032767046 12422481 6 17988089884936860763 12633257 1 18339087115353695043 13111901 137 18124908783478042958 13140716 1 17984419904244427433 13402501 40 18410013260075881858 14114211 80 17914353500406100430 14725015 67 18336536183709814288 16112460 7 17988363797104404832 20028762 73 17843399833038297543 20721686 56 18126840509095787710 20739085 24 18193006030842686345 20764821 26 18192158096269691578 20905425 154 18128815231757305036 3737641 26 18129955485297235490 392239 28 18409454673846474811 42626532 9 17619363004186482242 465052 167 18263932214276815545 469060 322 18127106758170444711 5265222 85 18342455981144243700 5309563 4 18336259145824846681 59755656 215 18272087184313850238 > 613.15 11 4.95 1.73 4.73 0.03 -0.16 -3.13 3.05 -0.16 -0.99 -0.55 -0.7 2.18 > 1271.623 > 348.9 > 2 5 10 $$$$