46882971 -OEChem-05112408213D 58 61 0 1 0 0 0 0 0999 V2000 6.2881 1.0721 0.6136 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2012 3.9590 -0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2604 -2.2078 -1.9194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 2.6090 -0.1667 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 2.2126 0.8531 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 -1.9156 0.0991 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -2.6138 0.6283 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 -3.0573 -1.4122 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 -3.2003 -0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 -3.5928 -1.3379 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 0.4449 -0.4160 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7513 1.1858 -1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 1.5147 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 -0.2782 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 2.3886 -2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 3.3405 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7236 -0.6234 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 -1.0561 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 -1.6512 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9038 -0.5599 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2662 3.0051 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 -1.7888 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 -2.6155 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6760 -1.5241 2.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2681 -2.5519 1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 1.9405 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -2.5284 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 1.1200 1.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 2.4925 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8232 0.8517 1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 2.2242 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 1.4038 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6699 1.5406 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0739 0.5012 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 2.0085 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 1.0787 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0377 0.4336 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0514 -0.9570 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7815 2.9237 -2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 2.0371 -2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 4.1511 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 3.7974 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4353 -1.8326 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 -0.4033 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1941 -1.7238 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 0.2115 2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5492 -3.4157 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8162 -1.4759 3.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 1.7603 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 -3.3027 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 -1.5377 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 0.6819 2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 3.1126 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -2.2106 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2693 0.2102 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 2.6555 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 -2.4843 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 -4.6087 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 5 49 1 0 0 0 0 6 22 1 0 0 0 0 6 27 1 0 0 0 0 6 51 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 54 1 0 0 0 0 8 10 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 57 1 0 0 0 0 10 58 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 M END > 46882971 > 1 > 9 138 74 95 110 141 47 72 127 73 91 121 20 93 35 27 48 101 29 70 26 66 67 51 117 132 16 88 113 102 143 122 21 32 30 120 108 99 96 41 44 85 71 130 31 144 116 79 129 12 123 60 136 75 133 52 104 89 22 115 126 135 100 25 82 69 65 87 24 106 39 43 33 111 50 59 86 124 17 92 98 68 36 90 109 80 142 139 58 54 94 114 40 97 63 62 134 56 107 45 42 119 105 77 14 6 131 28 145 55 15 38 128 34 78 125 53 76 18 103 5 49 84 19 140 64 11 46 1 61 137 23 83 10 4 112 37 13 8 81 57 3 118 2 7 > 43 1 -0.18 10 -0.31 11 0.14 13 0.3 16 0.3 17 -0.14 18 0.06 19 -0.15 2 -0.57 20 -0.15 21 0.69 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 0.12 27 0.56 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.18 4 -0.66 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.55 50 0.15 51 0.37 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 57 0.36 58 0.36 6 -0.49 7 -0.46 8 -0.5 9 -0.35 > 10.8 > 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 1 7 donor 5 7 8 9 10 27 rings 6 17 19 20 23 24 25 rings 6 26 28 29 30 31 32 rings 6 4 11 12 13 15 16 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 02CB609B00000009 > 102.432 > 45.709 > 10675989 125 16176504539499026805 11135609 12 18334582295618190720 11513181 2 17987784212652527390 11578080 2 17024561453248972367 12422481 6 18201164260605872609 12633046 712 17825939334785969406 13140716 1 18269841904355348649 13583140 156 18265328400586862279 14020679 6 17763192341166970801 14028597 1 17346331422578723130 14114211 80 17838356407629374900 14363568 33 18342740758296573448 15064986 96 17631752482102231655 19319366 153 17244977487285001456 20028762 73 17696474361919137735 20101258 96 18267597805587115967 20721686 56 18340195298636466230 22182313 1 18412257316000053253 23559900 14 18265042553100432685 2818148 4 18196118588729535977 3380486 145 18410576228121353373 3459 110 18341620287154455643 3737641 26 18342468040330606000 42626532 9 17977677411344614426 4280585 95 17832975058753094818 465052 167 17899702542336169353 469060 322 18052517053389112191 508706 21 18120081789280963124 5309563 4 18190455159433758577 > 613.81 11.87 5.12 1.78 2.87 0.59 -0.2 5.54 -4.03 2.34 1.95 -1.2 0.31 3.51 > 1303.129 > 341 > 2 5 10 $$$$