@MOLECULE 245487 63 68 1 SMALL USER_CHARGES @ATOM 1 O1 1.8287 -1.0045 -4.2419 O.2 1 noname -0.2510 2 C1 0.9840 -0.2647 -3.6928 C.2 1 noname 0.1303 3 N1 0.9070 -0.0444 -2.3530 N.3 1 noname -0.1045 4 N2 0.0276 0.4215 -4.3493 N.3 1 noname -0.1055 5 C2 -0.1123 0.8363 -2.1668 C.2 1 noname 0.0296 6 C3 1.7015 -0.6347 -1.2895 C.3 1 noname 0.0284 7 C4 -0.6738 1.0834 -3.4246 C.2 1 noname 0.0324 8 C5 -0.1905 0.4377 -5.7422 C.3 1 noname 0.0008 9 C6 -0.6439 1.4850 -1.0255 C.2 1 noname 0.0152 10 C7 3.1369 -1.1289 -1.5553 C.3 1 noname -0.0102 11 C8 1.2778 -2.0560 -0.8762 C.3 1 noname -0.0102 12 C9 -1.8083 1.9013 -3.6037 C.2 1 noname 0.0271 13 C10 -1.8156 2.3033 -1.2280 C.2 1 noname 0.0415 14 C11 -0.0796 1.4182 0.2681 C.2 1 noname -0.0108 15 C12 2.6629 -2.5592 -1.2860 C.3 1 noname 0.0572 16 N3 -2.3358 2.4642 -2.4801 N.2 1 noname -0.2398 17 C13 -2.4600 2.9972 -0.1769 C.2 1 noname -0.0078 18 C14 -0.6563 2.1375 1.3595 C.2 1 noname -0.0326 19 O2 2.6252 -3.3480 -2.4678 O.3 1 noname -0.3929 20 C15 -1.8535 2.8928 1.0960 C.2 1 noname -0.0274 21 C16 -0.0323 2.1088 2.6841 C.2 1 noname -0.0208 22 C17 -0.5953 2.8380 3.7814 C.2 1 noname 0.0165 23 C18 1.1780 1.3706 2.9333 C.2 1 noname -0.0199 24 N4 0.0210 2.7860 4.9971 N.2 1 noname -0.2232 25 C19 1.8237 1.3251 4.1844 C.2 1 noname 0.0074 26 C20 1.1658 2.0567 5.2141 C.2 1 noname 0.0575 27 O3 1.7011 2.0707 6.4598 O.3 1 noname -0.2422 28 C21 1.1126 1.0011 7.1999 C.3 1 noname 0.0563 29 C22 1.7901 0.9936 8.5429 C.3 1 noname -0.0161 30 C23 1.1671 -0.1289 9.3778 C.3 1 noname 0.0004 31 N5 1.8219 -0.1241 10.7053 N.3 1 noname -0.3030 32 C24 1.1341 -1.0725 11.5985 C.3 1 noname -0.0006 33 C25 1.3683 0.9893 11.5808 C.3 1 noname -0.0006 34 C26 0.6522 0.0403 12.5402 C.3 1 noname -0.0275 35 H1 1.5557 0.2539 -0.6753 H 1 noname 0.0478 36 H2 -0.2486 -0.5858 -6.1128 H 1 noname 0.0404 37 H3 -1.1251 0.9556 -5.9577 H 1 noname 0.0404 38 H4 0.6334 0.9556 -6.2330 H 1 noname 0.0404 39 H5 3.4060 -1.0005 -2.6037 H 1 noname 0.0309 40 H6 3.8169 -0.7919 -0.7729 H 1 noname 0.0309 41 H7 1.1443 -2.1247 0.2034 H 1 noname 0.0309 42 H8 0.5107 -2.4445 -1.5460 H 1 noname 0.0309 43 H9 -2.2615 2.0917 -4.5766 H 1 noname 0.0857 44 H10 0.8085 0.8063 0.4256 H 1 noname 0.0636 45 H11 3.2327 -3.2465 -0.6606 H 1 noname 0.0601 46 H12 -3.3688 3.5771 -0.3381 H 1 noname 0.0645 47 H13 2.6327 -4.2785 -2.2318 H 1 noname 0.2104 48 H14 -2.3346 3.4229 1.9180 H 1 noname 0.0629 49 H15 -1.5009 3.4378 3.6905 H 1 noname 0.0846 50 H16 1.6364 0.8082 2.1199 H 1 noname 0.0631 51 H17 2.7502 0.7728 4.3417 H 1 noname 0.0667 52 H18 0.0649 1.2637 7.3470 H 1 noname 0.0573 53 H19 1.3757 0.0804 6.6791 H 1 noname 0.0573 54 H20 2.8332 0.7298 8.3684 H 1 noname 0.0303 55 H21 1.5403 1.9375 9.0274 H 1 noname 0.0303 56 H22 0.1208 0.1258 9.5468 H 1 noname 0.0431 57 H23 1.4282 -1.0763 8.9062 H 1 noname 0.0431 58 H24 0.2913 -1.5238 11.0749 H 1 noname 0.0431 59 H25 1.8685 -1.7055 12.0966 H 1 noname 0.0431 60 H26 2.2269 1.4497 12.0696 H 1 noname 0.0431 61 H27 0.6471 1.6092 11.0482 H 1 noname 0.0431 62 H28 -0.4296 0.1655 12.4937 H 1 noname 0.0292 63 H29 1.1544 -0.0058 13.5066 H 1 noname 0.0292 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 15 10 1 16 11 15 1 17 12 16 2 18 13 17 2 19 13 16 1 20 14 18 1 21 15 19 1 22 17 20 1 23 18 21 1 24 18 20 2 25 21 22 2 26 21 23 1 27 22 24 1 28 23 25 2 29 24 26 2 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 31 33 1 38 32 34 1 39 33 34 1 40 6 35 1 41 8 36 1 42 8 37 1 43 8 38 1 44 10 39 1 45 10 40 1 46 11 41 1 47 11 42 1 48 12 43 1 49 14 44 1 50 15 45 1 51 17 46 1 52 19 47 1 53 20 48 1 54 22 49 1 55 23 50 1 56 25 51 1 57 28 52 1 58 28 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 30 57 1 63 32 58 1 64 32 59 1 65 33 60 1 66 33 61 1 67 34 62 1 68 34 63 1 @SUBSTRUCTURE 1 noname 1