69952560 -OEChem-04252412063D 57 58 0 1 0 0 0 0 0999 V2000 4.7821 -1.9328 -0.9852 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 -2.0930 -1.9034 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3534 1.9462 -0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 1.1877 0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 -1.8001 -0.6304 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2267 -0.5600 -0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -0.2681 -0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 -1.4728 -1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 -2.1035 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 -0.3022 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3525 -0.9452 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 -1.5008 0.3693 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4917 -2.6158 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -1.8261 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 0.1258 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 -3.9468 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 -2.2527 1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6553 -0.4043 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 1.3631 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 0.9761 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 3.2899 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8262 0.3029 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 2.0704 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 3.6202 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9384 4.2078 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5728 3.3934 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7606 1.5403 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 -1.2276 -2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 -2.3689 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 -2.9975 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2428 -2.3682 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -0.1555 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 0.6194 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.0847 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 -1.2593 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 -1.2758 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 -2.7599 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 -0.3068 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5152 -4.7327 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1982 -4.2809 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1124 -3.8697 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 -3.0545 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9454 -1.3419 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 -2.0903 2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 1.7959 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7979 -0.0960 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 3.0346 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4579 3.2882 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 3.1768 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 4.7028 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8821 4.0992 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 3.9421 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 5.2600 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 2.9717 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6724 2.8894 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 4.4442 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6722 2.0913 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 14 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 46 1 0 0 0 0 23 27 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 69952560 > 1.2 > 3 93 61 101 47 113 146 43 94 141 142 127 84 54 87 132 147 136 23 143 72 30 122 123 112 16 116 56 106 83 8 71 82 22 49 144 34 64 4 50 92 73 67 96 9 78 28 81 107 70 137 148 38 75 53 33 115 97 126 48 130 131 129 14 66 25 103 20 21 124 89 19 76 145 59 104 69 42 150 35 105 77 90 110 135 114 74 95 6 121 134 24 36 98 57 100 118 41 99 5 86 62 119 111 10 102 109 88 139 79 31 15 68 125 63 7 44 27 65 128 18 12 80 138 60 117 52 13 85 1 91 26 108 58 11 51 29 2 40 45 17 46 32 37 140 149 39 133 120 55 > 26 1 -0.18 10 0.37 11 0.37 12 0.36 14 0.57 15 0.1 18 0.18 19 -0.15 2 -0.57 20 0.78 21 0.28 22 -0.15 23 -0.15 27 -0.15 3 -0.43 38 0.37 4 -0.57 45 0.15 46 0.15 47 0.15 5 -0.66 57 0.15 6 -0.84 7 -0.73 8 0.3 9 0.3 > 9.2 > 8 1 2 acceptor 1 4 acceptor 1 6 cation 1 7 donor 3 13 16 17 hydrophobe 4 21 24 25 26 hydrophobe 6 15 18 19 22 23 27 rings 6 5 6 8 9 10 11 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 042B643000000003 > 90.3087 > 40.595 > 10006869 2 18336539418575023331 10670039 82 18264500636504525148 11595378 159 18189599679283862616 12107183 9 17973149635709688754 12403814 3 17988367095206881063 12422481 6 18198364981553643817 12596602 18 17314221340788221776 12788726 201 18336529565835461683 12892183 10 18335137622553365310 12930653 34 18408042892220915626 13073987 5 18261386768113878226 13402501 40 18272929423322139985 13583140 156 18343588421616534062 13965767 371 17462567191651259053 14251751 93 18411978049026754072 17844677 252 18408891758869612738 20600515 1 18124054565695667939 22182313 1 17988940946061132590 22956985 138 16746498617565096043 23559900 14 17987235530960751166 23845131 108 18046347427695480585 24771293 8 18271821146562333947 3117164 225 18118670029694879978 3187 122 18335143154402326465 376196 1 17907008483586283733 392239 28 18116716420205697362 4058900 60 17761782762627779153 469060 322 18189635975888983577 508706 21 18410567371229415324 5104073 3 18411697678299952074 550186 7 18342186582881892262 9981440 41 18270948047555353195 > 524.97 11.3 5.19 1.47 14.18 3.33 -0.19 2.9 2.4 -8.71 0.21 -0.47 -0.41 2.68 > 1069.956 > 306.6 > 2 5 10 $$$$