69354201 -OEChem-04242408553D 63 65 0 1 0 0 0 0 0999 V2000 -3.3795 3.5342 -1.4973 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 1.0295 2.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 1.7833 0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 1.3746 1.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 2.3521 -0.9885 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8953 1.7532 0.1683 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8380 0.8501 2.0077 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3971 0.3358 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 0.2343 1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0345 -0.7220 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7855 -0.9081 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3207 2.7347 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2344 1.9575 2.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5656 -2.0990 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0182 -1.5276 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 2.6853 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 1.4318 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 2.5697 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 1.9648 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7977 -2.9912 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8249 -2.4804 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5390 -1.0200 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -2.6085 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6303 2.0517 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 2.9791 -2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2892 -4.2651 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3165 -3.7541 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -1.5934 -1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7776 -3.1819 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5486 -4.6465 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2985 -2.6744 -1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 2.8505 -2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3441 2.0757 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 0.0675 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 0.3630 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9927 0.0179 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 1.0188 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7548 -0.1366 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4118 -0.4038 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 -0.7838 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 -1.6882 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 -0.5501 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4097 2.7446 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 3.7536 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 2.4714 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 1.0965 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7388 2.7800 2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 2.3756 3.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 1.5765 3.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 1.7601 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -2.7047 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4333 -1.7934 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0665 -0.1769 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2422 -3.0115 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 1.7533 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 3.3845 -2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6916 -4.9597 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2973 -4.0511 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0852 -1.1980 -2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2603 -4.0232 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9315 -5.6381 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1864 -3.1208 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 3.1542 -2.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 3 46 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 50 1 0 0 0 0 5 19 2 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 20 51 1 0 0 0 0 21 27 2 0 0 0 0 21 52 1 0 0 0 0 22 28 1 0 0 0 0 22 53 1 0 0 0 0 23 29 2 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 32 2 0 0 0 0 25 56 1 0 0 0 0 26 30 2 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 28 31 2 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 69354201 > 1.6 > 1 56 6 109 11 10 70 68 55 90 138 80 69 42 131 82 120 62 103 15 134 44 71 102 97 30 32 24 75 83 59 60 86 145 130 22 105 77 108 40 99 81 96 110 129 36 89 118 100 13 143 37 72 137 64 67 8 19 136 124 34 87 29 93 38 50 26 128 79 47 73 94 52 78 46 115 88 28 35 127 4 98 25 65 33 126 51 133 95 2 144 142 116 45 76 66 113 9 74 39 112 123 3 141 125 92 101 63 119 85 58 49 140 132 104 61 57 23 43 53 139 5 84 91 111 122 106 27 17 48 41 18 31 107 21 117 54 121 20 135 14 114 12 7 16 > 43 1 -0.57 10 0.14 11 0.14 14 -0.14 15 -0.14 16 0.54 17 0.54 18 0.09 19 0.4 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.73 30 -0.15 31 -0.15 32 0.16 4 -0.73 46 0.37 5 -0.62 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.3 60 0.15 61 0.15 62 0.15 63 0.15 7 0.3 > 12 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 14 20 21 26 27 30 rings 6 15 22 23 28 29 31 rings 6 5 18 19 24 25 32 rings > 32 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 042242D900000001 > 72.9891 > 40.597 > 10042902 136 18334575750293720661 11387372 6 18343016658431958285 117089 54 18263369242954916579 11828042 163 18337095810951894527 11828042 291 14925069229598767754 12120059 20 17968381263922315128 12342043 65 18272925042581943088 13553643 44 18269008495996108794 1361 4 18409169952216860068 13690498 29 17749392499243678381 13782708 43 18272643554561736720 14117953 113 18261095389137385085 14344974 204 18341888632168858855 14767858 380 16371018347680761720 14856354 85 18198906907247401932 15705408 1 17167864209279641444 16989378 47 17531530983058829407 16994733 274 11241972607232310678 18608769 82 18338235956268140462 19438510 23 10303823094230781693 20775438 99 17749958890045612840 21814621 53 17703497831406000136 21867018 265 18335432219018987334 229767 8 18341612654533658515 3862424 121 18335425702846769454 4017518 198 18192144890358540797 437795 70 18260267485807698754 4435113 14 18272661103745965230 484989 97 18272090479424294834 8863177 126 18342733001601331152 999808 66 17845930711552946332 > 631.86 25.5 6.41 2.06 18.79 4.12 -0.53 37.79 4 -9.91 1.13 3.28 -1.66 3.45 > 1327.288 > 353.6 > 2 5 10 $$$$