@MOLECULE 90478828 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 4.5265 -1.2537 0.4244 O.3 1 noname -0.3959 2 N1 -0.0818 -0.0755 -2.7289 N.3 1 noname -0.2990 3 N2 0.9496 0.8580 1.6664 N.3 1 noname -0.1411 4 C1 -0.0162 -0.0914 -0.2919 C.3 1 noname 0.0425 5 C2 0.2867 -0.9453 -1.5788 C.3 1 noname 0.0212 6 C3 1.1869 0.7728 0.2622 C.3 1 noname 0.0279 7 C4 2.6757 -0.2824 -1.5963 C.3 1 noname -0.0293 8 C5 2.6241 0.1913 -0.0877 C.3 1 noname 0.0018 9 C6 1.7248 -1.4935 -1.7343 C.3 1 noname -0.0330 10 C7 -1.2386 0.7571 -0.7185 C.3 1 noname -0.0275 11 C8 2.3689 0.7705 -2.7446 C.3 1 noname -0.0255 12 C9 -1.3235 0.5739 -2.2524 C.3 1 noname -0.0005 13 C10 0.8779 1.0168 -3.0990 C.3 1 noname 0.0016 14 C11 -0.2922 -0.8613 0.9269 C.2 1 noname -0.0607 15 C12 0.3113 -0.2532 2.0413 C.2 1 noname -0.0315 16 C13 3.2507 -0.8538 0.9029 C.3 1 noname 0.0478 17 C14 2.9527 2.1697 -2.5587 C.3 1 noname -0.0518 18 C15 -0.9524 -2.1191 1.0488 C.2 1 noname -0.0607 19 C16 0.3715 -0.8738 3.3111 C.2 1 noname -0.0686 20 C17 4.4775 2.0786 -2.4709 C.3 1 noname -0.0651 21 C18 -0.8990 -2.7798 2.3213 C.2 1 noname -0.0917 22 C19 -0.2334 -2.1766 3.4247 C.2 1 noname -0.0674 23 H1 -0.3373 -1.8503 -1.6136 H 1 noname 0.0477 24 H2 1.1513 1.8055 -0.1097 H 1 noname 0.0482 25 H3 3.6718 -0.6738 -1.8099 H 1 noname 0.0311 26 H4 3.3188 1.0093 0.0182 H 1 noname 0.0345 27 H5 1.8402 -1.9351 -2.7242 H 1 noname 0.0286 28 H6 1.9502 -2.2040 -0.9390 H 1 noname 0.0286 29 H7 -2.1393 0.3556 -0.2543 H 1 noname 0.0290 30 H8 -1.0724 1.7931 -0.4232 H 1 noname 0.0290 31 H9 2.8402 0.4174 -3.6561 H 1 noname 0.0318 32 H10 -2.1793 -0.0555 -2.4964 H 1 noname 0.0431 33 H11 -1.4736 1.5423 -2.7296 H 1 noname 0.0431 34 H12 0.5490 1.9558 -2.6537 H 1 noname 0.0433 35 H13 0.7726 1.2344 -4.1619 H 1 noname 0.0433 36 H14 1.7971 0.9176 2.1345 H 1 noname 0.1285 37 H15 2.5992 -1.7249 0.9720 H 1 noname 0.0567 38 H16 3.3579 -0.4012 1.8887 H 1 noname 0.0567 39 H17 2.5614 2.6076 -1.6404 H 1 noname 0.0267 40 H18 2.6744 2.7952 -3.4069 H 1 noname 0.0267 41 H19 -1.4456 -2.5349 0.2587 H 1 noname 0.0626 42 H20 0.8211 -0.4213 4.1070 H 1 noname 0.0639 43 H21 4.8941 3.0771 -2.3382 H 1 noname 0.0230 44 H22 4.7558 1.4531 -1.6227 H 1 noname 0.0230 45 H23 4.8688 1.6407 -3.3892 H 1 noname 0.0230 46 H24 -1.3427 -3.6910 2.4360 H 1 noname 0.0622 47 H25 4.9175 -1.9059 1.0426 H 1 noname 0.2100 48 H26 -0.1836 -2.6758 4.3129 H 1 noname 0.0623 @BOND 1 1 16 1 2 1 47 1 3 2 5 1 4 2 12 1 5 2 13 1 6 3 6 1 7 3 15 1 8 3 36 1 9 4 5 1 10 4 6 1 11 4 10 1 12 4 14 1 13 5 9 1 14 5 23 1 15 6 8 1 16 6 24 1 17 7 8 1 18 7 9 1 19 7 11 1 20 7 25 1 21 8 16 1 22 8 26 1 23 9 27 1 24 9 28 1 25 10 12 1 26 10 29 1 27 10 30 1 28 11 13 1 29 11 17 1 30 11 31 1 31 12 32 1 32 12 33 1 33 13 34 1 34 13 35 1 35 14 15 1 36 14 18 2 37 15 19 2 38 16 37 1 39 16 38 1 40 17 20 1 41 17 39 1 42 17 40 1 43 18 21 1 44 18 41 1 45 19 22 1 46 19 42 1 47 20 43 1 48 20 44 1 49 20 45 1 50 21 22 2 51 21 46 1 52 22 48 1 @SUBSTRUCTURE 1 noname 1