@MOLECULE DB04264 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 9.2113 1.2017 -2.2741 O.2 1 noname -0.2956 2 C1 10.3216 1.0831 -1.7124 C.2 1 noname 0.0138 3 N1 10.5011 0.1430 -0.7745 N.3 1 noname -0.0690 4 C2 11.3702 1.9266 -2.0606 C.2 1 noname -0.0107 5 C3 9.7681 -1.0600 -0.8329 C.3 1 noname 0.1007 6 C4 12.6049 1.7947 -1.4360 C.2 1 noname -0.0156 7 C5 11.1841 2.9018 -3.0334 C.2 1 noname -0.0156 8 C6 10.1411 -1.9123 0.2922 C.2 1 noname 0.1440 9 C7 10.0782 -1.7830 -2.1452 C.3 1 noname -0.0184 10 C8 13.6535 2.6382 -1.7842 C.2 1 noname -0.0380 11 C9 12.2326 3.7452 -3.3816 C.2 1 noname -0.0380 12 O2 9.2755 -2.2674 1.1212 O.2 1 noname -0.2494 13 O3 11.4208 -2.3169 0.4374 O.3 1 noname -0.2138 14 C10 9.2828 -3.0885 -2.2086 C.3 1 noname 0.0355 15 C11 13.4674 3.6134 -2.7570 C.2 1 noname -0.0322 16 C12 9.5788 -3.7784 -3.4608 C.2 1 noname 0.1348 17 C13 14.5688 4.4992 -3.1227 C.3 1 noname 0.0739 18 O4 9.0310 -4.8726 -3.7161 O.2 1 noname -0.2559 19 O5 10.4441 -3.2347 -4.3428 O.3 1 noname -0.2189 20 C14 14.1871 5.8839 -2.8610 C.2 1 noname 0.1389 21 C15 14.8869 4.3303 -4.6097 C.3 1 noname -0.0115 22 O6 14.8512 6.5742 -2.0578 O.2 1 noname -0.2531 23 O7 13.1169 6.4189 -3.4862 O.3 1 noname -0.2167 24 C16 15.9883 5.2162 -4.9755 C.2 1 noname -0.0415 25 C17 17.3241 4.7391 -4.8731 C.2 1 noname -0.0115 26 C18 15.6944 6.5474 -5.4296 C.2 1 noname -0.0240 27 C19 18.3586 5.6337 -5.2386 C.2 1 noname -0.0356 28 C20 16.7404 7.4509 -5.7988 C.2 1 noname -0.0031 29 C21 19.7009 5.2153 -5.1571 C.2 1 noname 0.0667 30 C22 18.0841 6.9753 -5.6973 C.2 1 noname 0.0599 31 O8 20.0126 3.9715 -4.7346 O.3 1 noname -0.2486 32 N2 20.6764 6.0943 -5.5143 N.2 1 noname -0.2240 33 N3 19.1177 7.8003 -6.0383 N.2 1 noname -0.2492 34 C23 20.4035 7.3636 -5.9476 C.2 1 noname 0.0862 35 N4 21.4095 8.1821 -6.2849 N.3 1 noname -0.0793 36 H1 11.1707 0.3360 -0.0434 H 1 noname 0.1322 37 H2 8.7179 -0.7840 -0.7376 H 1 noname 0.0578 38 H3 12.7509 1.0300 -0.6731 H 1 noname 0.0630 39 H4 10.2158 3.0051 -3.5233 H 1 noname 0.0630 40 H5 9.7062 -1.1485 -2.9496 H 1 noname 0.0293 41 H6 11.1324 -2.0582 -2.1113 H 1 noname 0.0293 42 H7 14.6218 2.5348 -1.2943 H 1 noname 0.0626 43 H8 12.0867 4.5099 -4.1445 H 1 noname 0.0626 44 H9 11.6314 -2.3835 1.3717 H 1 noname 0.2213 45 H10 9.6515 -3.7376 -1.4143 H 1 noname 0.0373 46 H11 8.2254 -2.8279 -2.2526 H 1 noname 0.0373 47 H12 15.4240 4.2570 -2.4918 H 1 noname 0.0462 48 H13 11.1500 -2.7911 -3.8667 H 1 noname 0.2213 49 H14 15.2579 3.3156 -4.7538 H 1 noname 0.0327 50 H15 14.0216 4.6794 -5.1732 H 1 noname 0.0327 51 H16 12.4882 6.7331 -2.8323 H 1 noname 0.2213 52 H17 17.5461 3.7291 -4.5285 H 1 noname 0.0634 53 H18 14.6579 6.8782 -5.4952 H 1 noname 0.0626 54 H19 16.5223 8.4616 -6.1438 H 1 noname 0.0645 55 H20 20.0176 3.9514 -3.7749 H 1 noname 0.2199 56 H21 22.3406 7.8120 -6.4121 H 1 noname 0.1273 57 H22 21.2366 9.1690 -6.4121 H 1 noname 0.1273 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 14 16 1 17 15 17 1 18 16 18 2 19 16 19 1 20 17 20 1 21 17 21 1 22 20 22 2 23 20 23 1 24 21 24 1 25 24 25 2 26 24 26 1 27 25 27 1 28 26 28 2 29 27 29 2 30 27 30 1 31 28 30 1 32 29 31 1 33 29 32 1 34 30 33 2 35 32 34 2 36 33 34 1 37 34 35 1 38 3 36 1 39 5 37 1 40 6 38 1 41 7 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 11 43 1 46 13 44 1 47 14 45 1 48 14 46 1 49 17 47 1 50 19 48 1 51 21 49 1 52 21 50 1 53 23 51 1 54 25 52 1 55 26 53 1 56 28 54 1 57 31 55 1 58 35 56 1 59 35 57 1 @SUBSTRUCTURE 1 noname 1