@MOLECULE 245510 66 71 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 0.0285 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 -0.0099 11 C8 1.2778 -2.0560 -0.8762 C.3 1 noname -0.0099 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 0.0603 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 -0.3812 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 2.1790 -4.6577 -2.1486 C.3 1 noname 0.0359 23 C18 -0.5953 2.8380 3.7814 C.2 1 noname 0.0165 24 C19 1.1780 1.3706 2.9333 C.2 1 noname -0.0199 25 N4 0.0210 2.7860 4.9971 N.2 1 noname -0.2232 26 C20 1.8237 1.3251 4.1844 C.2 1 noname 0.0074 27 C21 1.1658 2.0567 5.2141 C.2 1 noname 0.0575 28 O3 1.7011 2.0707 6.4598 O.3 1 noname -0.2422 29 C22 1.1126 1.0011 7.1999 C.3 1 noname 0.0563 30 C23 1.7901 0.9936 8.5429 C.3 1 noname -0.0161 31 C24 1.1671 -0.1289 9.3778 C.3 1 noname 0.0004 32 N5 1.8219 -0.1241 10.7053 N.3 1 noname -0.3030 33 C25 1.1341 -1.0725 11.5985 C.3 1 noname -0.0006 34 C26 1.3683 0.9893 11.5808 C.3 1 noname -0.0006 35 C27 0.6522 0.0403 12.5402 C.3 1 noname -0.0275 36 H1 1.5557 0.2539 -0.6753 H 1 noname 0.0478 37 H2 -0.2486 -0.5858 -6.1128 H 1 noname 0.0404 38 H3 -1.1251 0.9556 -5.9577 H 1 noname 0.0404 39 H4 0.6334 0.9556 -6.2330 H 1 noname 0.0404 40 H5 3.4060 -1.0005 -2.6037 H 1 noname 0.0309 41 H6 3.8169 -0.7919 -0.7729 H 1 noname 0.0309 42 H7 1.1443 -2.1247 0.2034 H 1 noname 0.0309 43 H8 0.5107 -2.4445 -1.5460 H 1 noname 0.0309 44 H9 -2.2615 2.0917 -4.5766 H 1 noname 0.0857 45 H10 0.8085 0.8063 0.4256 H 1 noname 0.0636 46 H11 3.2327 -3.2465 -0.6606 H 1 noname 0.0603 47 H12 -3.3688 3.5771 -0.3381 H 1 noname 0.0645 48 H13 -2.3346 3.4229 1.9180 H 1 noname 0.0629 49 H14 2.1393 -4.7742 -1.0656 H 1 noname 0.0529 50 H15 1.1851 -4.8152 -2.5676 H 1 noname 0.0529 51 H16 2.8700 -5.3892 -2.5676 H 1 noname 0.0529 52 H17 -1.5009 3.4378 3.6905 H 1 noname 0.0846 53 H18 1.6364 0.8082 2.1199 H 1 noname 0.0631 54 H19 2.7502 0.7728 4.3417 H 1 noname 0.0667 55 H20 0.0649 1.2637 7.3470 H 1 noname 0.0573 56 H21 1.3757 0.0804 6.6791 H 1 noname 0.0573 57 H22 2.8332 0.7298 8.3684 H 1 noname 0.0303 58 H23 1.5403 1.9375 9.0274 H 1 noname 0.0303 59 H24 0.1208 0.1258 9.5468 H 1 noname 0.0431 60 H25 1.4282 -1.0763 8.9062 H 1 noname 0.0431 61 H26 0.2913 -1.5238 11.0749 H 1 noname 0.0431 62 H27 1.8685 -1.7055 12.0966 H 1 noname 0.0431 63 H28 2.2269 1.4497 12.0696 H 1 noname 0.0431 64 H29 0.6471 1.6092 11.0482 H 1 noname 0.0431 65 H30 -0.4296 0.1655 12.4937 H 1 noname 0.0292 66 H31 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 19 22 1 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 2 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 32 33 1 38 32 34 1 39 33 35 1 40 34 35 1 41 6 36 1 42 8 37 1 43 8 38 1 44 8 39 1 45 10 40 1 46 10 41 1 47 11 42 1 48 11 43 1 49 12 44 1 50 14 45 1 51 15 46 1 52 17 47 1 53 20 48 1 54 22 49 1 55 22 50 1 56 22 51 1 57 23 52 1 58 24 53 1 59 26 54 1 60 29 55 1 61 29 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 33 61 1 67 33 62 1 68 34 63 1 69 34 64 1 70 35 65 1 71 35 66 1 @SUBSTRUCTURE 1 noname 1