@MOLECULE DB04249 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 2.6544 3.0621 2.2997 O.2 1 noname -0.2560 2 C1 1.9294 3.8235 1.6236 C.2 1 noname 0.1347 3 O2 2.4787 4.8564 0.9499 O.3 1 noname -0.2189 4 C2 0.4886 3.5957 1.5625 C.3 1 noname 0.0342 5 C3 0.0717 3.3534 0.1105 C.3 1 noname -0.0233 6 C4 -1.3692 3.1257 0.0495 C.2 1 noname -0.1244 7 C5 -2.0211 1.8900 0.1507 C.2 1 noname -0.1186 8 C6 -2.3552 4.0979 -0.1207 C.2 1 noname -0.1294 9 N1 -3.3494 2.0965 0.0848 N.3 1 noname -0.3811 10 C7 -1.3276 0.6656 0.3151 C.2 1 noname -0.1414 11 C8 -3.5681 3.4114 -0.1124 C.2 1 noname -0.1373 12 C9 -2.1575 5.5362 -0.2753 C.3 1 noname -0.0450 13 C10 -1.7898 -0.6142 0.6839 C.2 1 noname -0.2370 14 C11 -4.8286 4.0063 -0.2785 C.2 1 noname -0.1586 15 N2 -3.0637 -0.9373 0.9456 N.3 1 noname -0.1890 16 C12 -0.9659 -1.6973 1.0070 C.2 1 noname -0.1797 17 C13 -6.0057 3.2867 -0.0076 C.2 1 noname -0.1359 18 C14 -3.0776 -2.1664 1.5106 C.2 1 noname -0.2394 19 C15 -1.7863 -2.6955 1.5344 C.2 1 noname -0.1802 20 C16 0.4810 -1.7699 0.8263 C.3 1 noname -0.0257 21 N3 -6.0309 2.0343 0.4965 N.3 1 noname -0.3843 22 C17 -7.3090 3.7582 -0.1168 C.2 1 noname -0.1230 23 C18 -4.1873 -2.8078 2.0871 C.2 1 noname -0.1399 24 C19 -1.3797 -4.0145 2.0104 C.3 1 noname -0.0443 25 C20 1.1789 -1.2543 2.0865 C.3 1 noname 0.0330 26 C21 -7.2852 1.6670 0.7486 C.2 1 noname -0.1314 27 C22 -8.1111 2.7189 0.3585 C.2 1 noname -0.1137 28 C23 -7.7443 5.0580 -0.6195 C.3 1 noname -0.0448 29 C24 -5.4391 -2.1897 2.1274 C.2 1 noname -0.1127 30 C25 2.6258 -1.3269 1.9058 C.2 1 noname 0.1347 31 C26 -7.7024 0.4698 1.3538 C.2 1 noname -0.1565 32 C27 -9.4692 2.7314 0.4287 C.2 1 noname -0.1005 33 N4 -5.6822 -0.9503 1.6540 N.3 1 noname -0.3787 34 C28 -6.5993 -2.7336 2.6547 C.2 1 noname -0.1090 35 O3 3.3167 -0.2872 1.9703 O.2 1 noname -0.2560 36 O4 3.2176 -2.5170 1.6691 O.3 1 noname -0.2190 37 C29 -6.9916 -0.6774 1.7909 C.2 1 noname -0.1348 38 C30 -10.1972 3.8823 -0.0078 C.3 1 noname -0.0497 39 C31 -7.5898 -1.7748 2.4266 C.2 1 noname -0.1221 40 C32 -6.7431 -3.9412 3.2635 C.2 1 noname -0.0994 41 C33 -8.9996 -1.8946 2.7868 C.3 1 noname -0.0447 42 C34 -5.6134 -4.8050 3.4141 C.3 1 noname -0.0497 43 H1 2.8210 5.5000 1.5745 H 1 noname 0.2213 44 H2 0.3071 2.6740 2.1154 H 1 noname 0.0371 45 H3 0.0239 4.5266 1.8875 H 1 noname 0.0371 46 H4 0.2531 4.2751 -0.4423 H 1 noname 0.0277 47 H5 0.5363 2.4225 -0.2144 H 1 noname 0.0277 48 H6 -0.2555 0.7169 0.1256 H 1 noname 0.0432 49 H7 -2.0935 6.0019 0.7082 H 1 noname 0.0235 50 H8 -1.2341 5.7190 -0.8247 H 1 noname 0.0235 51 H9 -2.9975 5.9614 -0.8247 H 1 noname 0.0235 52 H10 -4.8941 5.0388 -0.6218 H 1 noname 0.0343 53 H11 0.7181 -2.8294 0.7289 H 1 noname 0.0261 54 H12 0.7167 -1.0818 0.0145 H 1 noname 0.0261 55 H13 -4.0747 -3.8053 2.5118 H 1 noname 0.0432 56 H14 -1.3772 -4.0225 3.1004 H 1 noname 0.0219 57 H15 -2.0796 -4.7650 1.6431 H 1 noname 0.0219 58 H16 -0.3786 -4.2406 1.6431 H 1 noname 0.0219 59 H17 0.9418 -0.1948 2.1839 H 1 noname 0.0370 60 H18 0.9432 -1.9424 2.8983 H 1 noname 0.0370 61 H19 -7.9650 5.7169 0.2203 H 1 noname 0.0235 62 H20 -6.9526 5.4963 -1.2270 H 1 noname 0.0235 63 H21 -8.6404 4.9310 -1.2270 H 1 noname 0.0235 64 H22 -8.7794 0.4221 1.5143 H 1 noname 0.0343 65 H23 -9.9611 1.8428 0.8244 H 1 noname 0.0531 66 H24 3.4285 -2.9412 2.5041 H 1 noname 0.2213 67 H25 -10.5499 4.4398 0.8599 H 1 noname 0.0269 68 H26 -9.5462 4.5179 -0.6080 H 1 noname 0.0269 69 H27 -11.0504 3.5663 -0.6080 H 1 noname 0.0269 70 H28 -7.7371 -4.2096 3.6211 H 1 noname 0.0531 71 H29 -9.0978 -1.9029 3.8724 H 1 noname 0.0235 72 H30 -9.5520 -1.0483 2.3785 H 1 noname 0.0235 73 H31 -9.4014 -2.8219 2.3785 H 1 noname 0.0235 74 H32 -5.4124 -4.9587 4.4744 H 1 noname 0.0269 75 H33 -5.8240 -5.7643 2.9415 H 1 noname 0.0269 76 H34 -4.7428 -4.3503 2.9415 H 1 noname 0.0269 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 11 1 11 8 12 1 12 9 11 1 13 10 13 1 14 11 14 2 15 13 15 1 16 13 16 2 17 14 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 1 22 17 22 2 23 18 23 1 24 18 19 2 25 19 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 22 28 1 30 23 29 2 31 25 30 1 32 26 31 2 33 26 27 1 34 27 32 2 35 29 33 1 36 29 34 1 37 30 35 2 38 30 36 1 39 31 37 1 40 32 38 1 41 33 37 1 42 34 39 1 43 34 40 2 44 37 39 2 45 39 41 1 46 40 42 1 47 3 43 1 48 4 44 1 49 4 45 1 50 5 46 1 51 5 47 1 52 10 48 1 53 12 49 1 54 12 50 1 55 12 51 1 56 14 52 1 57 20 53 1 58 20 54 1 59 23 55 1 60 24 56 1 61 24 57 1 62 24 58 1 63 25 59 1 64 25 60 1 65 28 61 1 66 28 62 1 67 28 63 1 68 31 64 1 69 32 65 1 70 36 66 1 71 38 67 1 72 38 68 1 73 38 69 1 74 40 70 1 75 41 71 1 76 41 72 1 77 41 73 1 78 42 74 1 79 42 75 1 80 42 76 1 @SUBSTRUCTURE 1 noname 1