@MOLECULE 71587245 79 78 1 SMALL USER_CHARGES @ATOM 1 O1 6.0816 -3.5167 -0.1762 O.2 1 noname 0.0000 2 N1 6.9571 2.6051 -0.7764 N.3 1 noname 0.0000 3 N2 5.2554 -1.6579 0.7699 N.3 1 noname 0.0000 4 C1 7.3172 1.2943 -0.2383 C.3 1 noname 0.0000 5 C2 8.1698 3.3910 -0.9977 C.3 1 noname 0.0000 6 C3 6.0481 0.4719 -0.0067 C.3 1 noname 0.0000 7 C4 6.2492 2.4338 -2.0441 C.3 1 noname 0.0000 8 C5 6.0920 3.3013 0.1746 C.3 1 noname 0.0000 9 C6 6.4250 -0.8999 0.5564 C.3 1 noname 0.0000 10 C7 8.9106 3.5703 0.3289 C.3 1 noname 0.0000 11 C8 2.7162 -2.2633 0.2850 C.3 1 noname 0.0000 12 C9 1.3078 -2.7486 -0.0642 C.3 1 noname 0.0000 13 C10 3.7436 -3.2878 -0.2004 C.3 1 noname 0.0000 14 C11 0.2804 -1.7241 0.4212 C.3 1 noname 0.0000 15 C12 5.0875 -2.8247 0.1328 C.2 1 noname 0.0000 16 C13 -1.1280 -2.2095 0.0720 C.3 1 noname 0.0000 17 C14 -2.1554 -1.1850 0.5575 C.3 1 noname 0.0000 18 C15 -7.6321 -4.1904 0.0192 C.3 1 noname 0.0000 19 C16 -8.5423 -4.9928 0.9512 C.3 1 noname 0.0000 20 C17 -7.1668 -2.9187 0.7313 C.3 1 noname 0.0000 21 C18 -9.0076 -6.2645 0.2391 C.3 1 noname 0.0000 22 C19 -3.5638 -1.6703 0.2083 C.3 1 noname 0.0000 23 C20 -6.2566 -2.1162 -0.2007 C.3 1 noname 0.0000 24 C21 -9.9178 -7.0669 1.1711 C.3 1 noname 0.0000 25 C22 -4.5241 -0.7127 0.6620 C.2 1 noname 0.0000 26 C23 -5.8217 -0.9276 0.4649 C.2 1 noname 0.0000 27 C24 -10.3832 -8.3386 0.4590 C.3 1 noname 0.0000 28 C25 -11.2933 -9.1410 1.3910 C.3 1 noname 0.0000 29 H1 7.8450 1.4220 0.7068 H 1 noname 0.0000 30 H2 7.9622 0.7753 -0.9473 H 1 noname 0.0000 31 H3 7.9013 4.3683 -1.3989 H 1 noname 0.0000 32 H4 8.8148 2.8720 -1.7067 H 1 noname 0.0000 33 H5 5.4031 0.9909 0.7024 H 1 noname 0.0000 34 H6 5.5203 0.3441 -0.9518 H 1 noname 0.0000 35 H7 5.9807 3.4111 -2.4452 H 1 noname 0.0000 36 H8 5.3450 1.8479 -1.8790 H 1 noname 0.0000 37 H9 6.8942 1.9148 -2.7531 H 1 noname 0.0000 38 H10 5.8235 4.2786 -0.2265 H 1 noname 0.0000 39 H11 5.1878 2.7154 0.3397 H 1 noname 0.0000 40 H12 6.6197 3.4291 1.1198 H 1 noname 0.0000 41 H13 6.9527 -0.7722 1.5016 H 1 noname 0.0000 42 H14 7.0699 -1.4190 -0.1526 H 1 noname 0.0000 43 H15 9.8148 4.1562 0.1639 H 1 noname 0.0000 44 H16 8.2657 4.0894 1.0379 H 1 noname 0.0000 45 H17 9.1791 2.5930 0.7301 H 1 noname 0.0000 46 H18 4.5722 -1.3346 1.3779 H 1 noname 0.0000 47 H19 1.1229 -3.7068 0.4214 H 1 noname 0.0000 48 H20 1.2214 -2.8661 -1.1444 H 1 noname 0.0000 49 H21 2.8026 -2.1459 1.3652 H 1 noname 0.0000 50 H22 2.9011 -1.3052 -0.2006 H 1 noname 0.0000 51 H23 3.5587 -4.2460 0.2852 H 1 noname 0.0000 52 H24 3.6572 -3.4053 -1.2806 H 1 noname 0.0000 53 H25 0.3668 -1.6067 1.5014 H 1 noname 0.0000 54 H26 0.4653 -0.7660 -0.0644 H 1 noname 0.0000 55 H27 -1.3129 -3.1676 0.5576 H 1 noname 0.0000 56 H28 -1.2144 -2.3269 -1.0082 H 1 noname 0.0000 57 H29 -2.0690 -1.0675 1.6377 H 1 noname 0.0000 58 H30 -1.9705 -0.2268 0.0719 H 1 noname 0.0000 59 H31 -8.1820 -3.9213 -0.8826 H 1 noname 0.0000 60 H32 -6.7653 -4.7938 -0.2502 H 1 noname 0.0000 61 H33 -9.4091 -4.3894 1.2206 H 1 noname 0.0000 62 H34 -7.9924 -5.2619 1.8530 H 1 noname 0.0000 63 H35 -8.0336 -2.3152 1.0008 H 1 noname 0.0000 64 H36 -6.6169 -3.1877 1.6332 H 1 noname 0.0000 65 H37 -9.5575 -5.9954 -0.6627 H 1 noname 0.0000 66 H38 -8.1408 -6.8679 -0.0304 H 1 noname 0.0000 67 H39 -3.7487 -2.6284 0.6939 H 1 noname 0.0000 68 H40 -3.6502 -1.7877 -0.8719 H 1 noname 0.0000 69 H41 -6.8065 -1.8472 -1.1025 H 1 noname 0.0000 70 H42 -5.3898 -2.7197 -0.4701 H 1 noname 0.0000 71 H43 -10.7847 -6.4635 1.4405 H 1 noname 0.0000 72 H44 -9.3679 -7.3360 2.0729 H 1 noname 0.0000 73 H45 -4.2230 0.1101 1.1227 H 1 noname 0.0000 74 H46 -6.4865 -0.2647 0.7790 H 1 noname 0.0000 75 H47 -10.9331 -8.0696 -0.4429 H 1 noname 0.0000 76 H48 -9.5163 -8.9421 0.1895 H 1 noname 0.0000 77 H49 -11.6249 -10.0470 0.8836 H 1 noname 0.0000 78 H50 -12.1602 -8.5376 1.6604 H 1 noname 0.0000 79 H51 -10.7435 -9.4101 2.2928 H 1 noname 0.0000 @BOND 1 1 15 2 2 2 4 1 3 2 5 1 4 2 7 1 5 2 8 1 6 3 9 1 7 3 15 1 8 3 46 1 9 4 6 1 10 4 29 1 11 4 30 1 12 5 10 1 13 5 31 1 14 5 32 1 15 6 9 1 16 6 33 1 17 6 34 1 18 7 35 1 19 7 36 1 20 7 37 1 21 8 38 1 22 8 39 1 23 8 40 1 24 9 41 1 25 9 42 1 26 10 43 1 27 10 44 1 28 10 45 1 29 11 12 1 30 11 13 1 31 11 49 1 32 11 50 1 33 12 14 1 34 12 47 1 35 12 48 1 36 13 15 1 37 13 51 1 38 13 52 1 39 14 16 1 40 14 53 1 41 14 54 1 42 16 17 1 43 16 55 1 44 16 56 1 45 17 22 1 46 17 57 1 47 17 58 1 48 18 19 1 49 18 20 1 50 18 59 1 51 18 60 1 52 19 21 1 53 19 61 1 54 19 62 1 55 20 23 1 56 20 63 1 57 20 64 1 58 21 24 1 59 21 65 1 60 21 66 1 61 22 25 1 62 22 67 1 63 22 68 1 64 23 26 1 65 23 69 1 66 23 70 1 67 24 27 1 68 24 71 1 69 24 72 1 70 25 26 2 71 25 73 1 72 26 74 1 73 27 28 1 74 27 75 1 75 27 76 1 76 28 77 1 77 28 78 1 78 28 79 1 @SUBSTRUCTURE 1 noname 1