46883509 -OEChem-04262407483D 57 60 0 1 0 0 0 0 0999 V2000 5.8237 -3.1148 0.3637 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 2.7583 -1.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 1.1201 -0.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0629 2.0498 1.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 -1.2992 0.2804 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8946 -1.4304 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2707 0.1784 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 -0.3777 -2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 1.0318 -1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 -1.7191 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8004 -2.2245 1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 2.0269 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 -2.1750 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8278 -1.6423 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 -2.5541 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 -2.0211 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0571 -2.4772 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9326 2.9168 1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3697 2.2667 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 2.6500 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 1.2797 1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 1.0592 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.0462 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 0.6759 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 0.4325 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 -0.8858 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 1.1476 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5087 -1.4890 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2115 0.5443 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4653 -0.7740 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8009 -2.4377 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9675 -1.3002 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 0.3465 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3326 0.4017 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4926 -0.5355 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1754 -0.4549 -2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2209 1.7536 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6183 1.2944 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8733 -2.0088 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3927 -2.1071 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6929 -3.2790 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 -2.3156 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 -1.2881 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 1.4066 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 -2.9215 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -1.9639 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -2.7744 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 3.1607 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 3.8594 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 3.4119 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 0.9792 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 2.3548 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -0.0652 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 -1.4797 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 2.1854 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9597 1.1030 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4136 -1.2305 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 12 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 14 16 2 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 24 2 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 46883509 > 1 > 1 68 126 128 153 67 22 15 33 140 28 88 21 95 46 154 111 2 78 134 35 25 75 131 4 26 117 145 103 53 101 37 139 81 57 72 56 59 155 132 9 24 13 137 17 125 98 14 77 23 8 73 138 87 49 151 39 29 148 156 20 12 123 114 92 42 71 147 74 146 85 6 107 136 109 58 38 82 32 121 70 116 119 31 61 102 34 83 41 84 99 76 40 5 97 112 80 152 124 51 19 120 106 141 79 62 45 27 30 3 104 10 91 115 96 143 36 93 50 7 66 100 54 90 16 43 86 135 133 47 142 11 130 105 69 63 52 122 65 149 44 129 89 113 108 118 18 127 64 55 110 144 94 48 150 60 > 39 1 -0.18 10 -0.14 12 0.69 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.44 19 -0.14 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.66 30 -0.15 4 -0.73 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 7 0.3 9 0.3 > 7.2 > 6 1 2 acceptor 1 4 donor 6 10 13 14 15 16 17 rings 6 19 20 21 22 23 24 rings 6 25 26 27 28 29 30 rings 6 3 5 6 7 8 9 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CB62B500000001 > 89.4031 > 30.448 > 10693767 8 17698419351345459343 11211813 140 17753593656449444810 11513181 2 17700976531153561574 11578080 2 16951670408587082751 12422481 6 18055664761515705507 12467345 10 18114470045421055316 12788726 201 18271816696459315336 13165053 137 18051973615235701443 13402501 40 18343024401735675359 13941206 138 17967534536673434810 14251740 79 18409170999814450712 14251751 93 18260543394474819656 14251757 5 18335145340414008258 14289585 56 17023745572887826108 14931854 50 18336531747446428149 15082195 135 18116167726430854116 15183329 4 18334576841563475794 15274700 232 16902442867604402798 17349148 13 17489318528492820924 17492 54 18262221245620001989 17627616 140 17972034743371697154 19958102 18 18333447630157460558 20764821 26 18056501481701704566 20775438 99 16978668100078286863 221357 26 18337389451967292763 23559900 14 18341608274089302328 3004659 81 18260267443833594306 3027735 51 17988652830848924794 3459 83 18337953385821750034 373842 8 18197778791749357790 46194498 28 17606125232169008796 484985 159 18342747312727663361 508706 21 18335697213715150301 6437827 68 18338235964710446910 > 603.42 13.99 3.84 1.58 14.47 0.13 -0.08 -6.07 -4.78 -0.27 0.46 -1.21 0.09 0.07 > 1294.896 > 332.9 > 2 5 10 $$$$