67694319 -OEChem-05132400453D 46 49 0 1 0 0 0 0 0999 V2000 -6.6190 -2.0447 0.5199 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -3.7142 -1.7796 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9015 -0.0145 2.2434 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 2.6303 -0.7915 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 1.2612 -1.6096 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8115 0.5108 1.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7797 -3.7693 -0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 1.6688 0.6595 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 -1.5582 0.0925 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 -0.2368 0.4553 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3564 0.7673 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9449 3.0782 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 1.2594 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 1.0487 1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 3.2980 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 0.8765 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 -0.5374 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0659 -0.3948 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0128 -0.9081 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 2.3933 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 0.5853 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3162 2.1791 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 2.8532 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 1.0452 -1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0249 -2.6052 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 -1.4852 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 -2.2188 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 -2.8013 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 -3.1665 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0902 0.0438 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6245 0.3334 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0245 1.6317 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 3.4494 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 3.6272 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 1.7952 2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 0.6701 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 4.3706 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 2.9273 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 -1.7235 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 2.9294 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 -0.2982 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 3.7555 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 0.5160 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 -1.2189 -2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 -2.5103 2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -4.1900 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 25 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 22 1 0 0 0 0 5 16 2 0 0 0 0 6 18 2 0 0 0 0 7 25 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 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 20 2 0 0 0 0 13 21 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 M END > 67694319 > 1.2 > 1 82 68 92 113 23 133 79 22 28 3 137 67 14 129 128 121 15 143 84 90 73 98 138 30 19 86 78 125 102 26 34 13 148 154 141 95 85 9 29 123 126 11 147 149 10 52 35 100 66 31 17 155 101 5 139 144 114 108 120 42 145 150 118 136 32 54 103 135 45 76 39 40 97 146 77 16 131 43 119 50 111 36 18 44 122 41 57 70 60 106 127 107 51 2 69 117 134 27 112 132 6 140 48 109 96 124 152 21 56 59 116 87 110 153 53 55 49 33 7 46 58 88 83 24 130 4 75 47 91 38 65 12 61 74 64 142 81 105 151 94 89 20 80 104 8 115 99 25 62 63 93 72 71 37 > 37 1 -0.28 10 0.36 11 0.14 12 0.3 13 -0.14 14 0.58 15 0.28 16 0.54 17 0.09 18 0.65 19 0.08 2 -0.19 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.77 26 -0.15 27 -0.15 28 0.19 29 -0.15 3 -0.36 39 0.37 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.66 9 -0.73 > 7.2 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 donor 5 1 9 10 18 25 rings 6 13 20 21 22 23 24 rings 6 17 19 26 27 28 29 rings 6 3 8 14 16 17 19 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0408EEEF00000001 > 71.8365 > 40.631 > 10498660 4 7925046214603202700 10864689 126 18047748200934783503 10928967 22 18042122063842739251 11211813 74 10303552576528429435 117089 54 18268720398248289462 11796584 16 18042112168344032124 11991303 11 17097481000617436301 12047536 79 17775568620121901297 12107183 9 18340500993493292489 12422481 6 18273219699124320031 12623949 98 18336830878527400517 12633257 1 16056585560981636148 13150687 139 17461181000359430508 13533116 47 18410016563248675561 13561361 72 18410852135950971951 1361 87 18267869389011414934 13785724 45 18341342093242907381 13965767 371 11959723833853302920 14251740 57 18409731759413555310 14251764 30 18337674113672483027 14739800 52 11383843619293787837 14950920 106 17989494000351719235 15001296 14 17969219104936419107 150020 26 17773314535269381654 15475509 35 18267305511782835745 15721738 15 11602809186157868888 1813 80 17313381279597915661 18608769 82 18412263943662410534 1979834 28 17632581521858149167 20715895 44 9295296014597425108 20775530 9 18338789001768540510 21315759 227 18191011323312433014 22889206 1 17627780139670174441 25222932 49 18268992158187506476 3117164 225 18343308033467067905 312425 54 18273218599570273481 345986 75 17703795803368210721 3862424 121 15719976729859663723 3886686 26 17840036139306042977 44062 13 17896028863424089701 44317340 157 8358272457827670013 4435113 14 18042139789706078403 50009960 94 18043784620035081986 50080093 196 17834653260762671526 5104073 3 18272367529725218409 56633871 153 18272928306830837087 6201460 15 16739156667030338882 7970288 3 18119243957378935554 86090 222 17603868957257812939 8863177 126 18411136913814918790 9555976 147 17418106425291763211 9980921 177 17773053981731978081 > 554.07 16.08 4.75 1.58 18.64 1.57 0.16 14.62 3.63 -2.28 -0.47 -1.82 0.22 1.26 > 1194.841 > 308.3 > 2 5 10 $$$$