@MOLECULE 73425517 74 74 1 SMALL USER_CHARGES @ATOM 1 O1 0.0007 2.4931 -1.3315 O.3 1 noname -0.2015 2 O2 -0.8267 4.2058 -2.5004 O.2 1 noname -0.2536 3 C1 2.0996 -0.6203 -0.9091 C.3 1 noname -0.0146 4 C2 1.6651 0.7956 -1.3780 C.3 1 noname -0.0153 5 C3 0.2428 1.1464 -0.8891 C.3 1 noname 0.0886 6 C4 1.9784 -0.6572 0.6579 C.3 1 noname -0.0280 7 C5 0.0391 0.8644 0.5525 C.2 1 noname -0.0600 8 C6 0.8393 0.0224 1.2580 C.2 1 noname -0.0703 9 C7 3.4500 -0.9397 -1.4502 C.2 1 noname -0.0848 10 C8 -4.9730 -3.1239 -7.1842 C.3 1 noname -0.0533 11 C9 -4.7267 -2.4384 -5.8387 C.3 1 noname -0.0533 12 C10 -6.0410 -4.2066 -7.0170 C.3 1 noname -0.0533 13 C11 -3.6587 -1.3557 -6.0059 C.3 1 noname -0.0533 14 C12 -6.2873 -4.8921 -8.3626 C.3 1 noname -0.0533 15 C13 -3.4123 -0.6702 -4.6604 C.3 1 noname -0.0533 16 C14 -7.3553 -5.9748 -8.1954 C.3 1 noname -0.0533 17 C15 -2.3444 0.4125 -4.8276 C.3 1 noname -0.0528 18 C16 -2.0980 1.0980 -3.4821 C.3 1 noname -0.0439 19 C17 -7.6016 -6.6603 -9.5409 C.3 1 noname -0.0533 20 C18 -1.1407 1.4383 1.1952 C.3 1 noname -0.0414 21 C19 -1.0304 2.1804 -3.6492 C.3 1 noname 0.0337 22 C20 -8.6696 -7.7430 -9.3737 C.3 1 noname -0.0533 23 C21 3.5741 -1.7487 -2.6526 C.3 1 noname -0.0439 24 C22 -0.6557 2.9562 -2.4498 C.2 1 noname 0.1421 25 C23 -8.9160 -8.4285 -10.7192 C.3 1 noname -0.0535 26 C24 4.5880 -0.4652 -0.9090 C.2 1 noname -0.0919 27 C25 -9.9839 -9.5112 -10.5520 C.3 1 noname -0.0561 28 C26 -10.2303 -10.1967 -11.8975 C.3 1 noname -0.0654 29 H1 1.3573 -1.3416 -1.2860 H 1 noname 0.0352 30 H2 1.6974 0.8437 -2.4664 H 1 noname 0.0303 31 H3 2.3853 1.5028 -0.9664 H 1 noname 0.0303 32 H4 -0.4297 0.4909 -1.4272 H 1 noname 0.0658 33 H5 2.0060 -1.6917 1.0002 H 1 noname 0.0316 34 H6 2.8567 -0.1897 1.1030 H 1 noname 0.0316 35 H7 0.6722 -0.1626 2.2197 H 1 noname 0.0576 36 H8 -5.3140 -2.3863 -7.9107 H 1 noname 0.0266 37 H9 -4.0466 -3.5784 -7.5354 H 1 noname 0.0266 38 H10 -5.6530 -1.9839 -5.4875 H 1 noname 0.0266 39 H11 -4.3856 -3.1760 -5.1123 H 1 noname 0.0266 40 H12 -6.9673 -3.7521 -6.6658 H 1 noname 0.0266 41 H13 -5.7000 -4.9442 -6.2906 H 1 noname 0.0266 42 H14 -3.9997 -0.6181 -6.7324 H 1 noname 0.0266 43 H15 -2.7323 -1.8102 -6.3571 H 1 noname 0.0266 44 H16 -6.6283 -4.1545 -9.0890 H 1 noname 0.0266 45 H17 -5.3609 -5.3466 -8.7138 H 1 noname 0.0266 46 H18 -4.3387 -0.2157 -4.3092 H 1 noname 0.0266 47 H19 -3.0713 -1.4078 -3.9339 H 1 noname 0.0266 48 H20 -8.2817 -5.5203 -7.8442 H 1 noname 0.0266 49 H21 -7.0143 -6.7124 -7.4689 H 1 noname 0.0266 50 H22 -2.6854 1.1501 -5.5541 H 1 noname 0.0267 51 H23 -1.4180 -0.0420 -5.1788 H 1 noname 0.0267 52 H24 -3.0244 1.5525 -3.1309 H 1 noname 0.0272 53 H25 -1.7570 0.3604 -2.7556 H 1 noname 0.0272 54 H26 -7.9427 -5.9227 -10.2673 H 1 noname 0.0266 55 H27 -6.6753 -7.1148 -9.8921 H 1 noname 0.0266 56 H28 -2.0394 1.0692 0.7010 H 1 noname 0.0277 57 H29 -1.1589 1.1491 2.2459 H 1 noname 0.0277 58 H30 -1.1040 2.5250 1.1180 H 1 noname 0.0277 59 H31 -1.3267 2.8631 -4.4456 H 1 noname 0.0372 60 H32 -0.1507 1.6192 -3.9645 H 1 noname 0.0372 61 H33 -9.5960 -7.2885 -9.0225 H 1 noname 0.0266 62 H34 -8.3286 -8.4806 -8.6472 H 1 noname 0.0266 63 H35 3.1187 -2.7243 -2.4828 H 1 noname 0.0276 64 H36 3.0679 -1.2505 -3.4795 H 1 noname 0.0276 65 H37 4.6286 -1.8774 -2.8967 H 1 noname 0.0276 66 H38 -9.2570 -7.6909 -11.4457 H 1 noname 0.0266 67 H39 -7.9896 -8.8830 -11.0704 H 1 noname 0.0266 68 H40 5.5063 -0.6745 -1.2551 H 1 noname 0.0537 69 H41 4.5376 0.1329 -0.1168 H 1 noname 0.0537 70 H42 -10.9103 -9.0567 -10.2008 H 1 noname 0.0264 71 H43 -9.6429 -10.2488 -9.8255 H 1 noname 0.0264 72 H44 -10.9911 -10.9680 -11.7784 H 1 noname 0.0230 73 H45 -10.5713 -9.4591 -12.6240 H 1 noname 0.0230 74 H46 -9.3039 -10.6512 -12.2487 H 1 noname 0.0230 @BOND 1 1 5 1 2 1 24 1 3 2 24 2 4 3 4 1 5 3 6 1 6 3 9 1 7 3 29 1 8 4 5 1 9 4 30 1 10 4 31 1 11 5 7 1 12 5 32 1 13 6 8 1 14 6 33 1 15 6 34 1 16 7 8 2 17 7 20 1 18 8 35 1 19 9 23 1 20 9 26 2 21 10 11 1 22 10 12 1 23 10 36 1 24 10 37 1 25 11 13 1 26 11 38 1 27 11 39 1 28 12 14 1 29 12 40 1 30 12 41 1 31 13 15 1 32 13 42 1 33 13 43 1 34 14 16 1 35 14 44 1 36 14 45 1 37 15 17 1 38 15 46 1 39 15 47 1 40 16 19 1 41 16 48 1 42 16 49 1 43 17 18 1 44 17 50 1 45 17 51 1 46 18 21 1 47 18 52 1 48 18 53 1 49 19 22 1 50 19 54 1 51 19 55 1 52 20 56 1 53 20 57 1 54 20 58 1 55 21 24 1 56 21 59 1 57 21 60 1 58 22 25 1 59 22 61 1 60 22 62 1 61 23 63 1 62 23 64 1 63 23 65 1 64 25 27 1 65 25 66 1 66 25 67 1 67 26 68 1 68 26 69 1 69 27 28 1 70 27 70 1 71 27 71 1 72 28 72 1 73 28 73 1 74 28 74 1 @SUBSTRUCTURE 1 noname 1