@MOLECULE 121232524 71 70 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7292 -3.0114 -0.2129 O.3 1 noname -0.3874 2 O2 -3.2884 -1.9838 0.9455 O.3 1 noname -0.3888 3 O3 -1.4012 -2.8240 -2.7803 O.3 1 noname -0.3874 4 O4 -3.5543 -1.7872 -3.8625 O.3 1 noname -0.3878 5 O5 -2.0344 3.0063 1.5881 O.2 1 noname -0.2954 6 O6 -4.7707 0.0016 -0.9386 O.3 1 noname -0.3934 7 N1 -1.8809 1.3217 0.1071 N.3 1 noname -0.0705 8 C1 4.1293 2.3016 -2.0485 C.3 1 noname -0.0533 9 C2 4.8182 1.6167 -3.2257 C.3 1 noname -0.0533 10 C3 -1.4288 -1.8303 -0.6188 C.3 1 noname 0.1097 11 C4 -2.0919 -1.2727 0.7026 C.3 1 noname 0.0958 12 C5 2.7177 1.7685 -1.8401 C.3 1 noname -0.0533 13 C6 6.2383 2.1756 -3.2756 C.3 1 noname -0.0533 14 C7 2.1423 2.5943 -0.6943 C.3 1 noname -0.0528 15 C8 6.9766 1.5600 -4.4597 C.3 1 noname -0.0533 16 C9 -2.3110 -2.2248 -1.8502 C.3 1 noname 0.1106 17 C10 -2.5430 0.2227 0.7582 C.3 1 noname 0.0342 18 C11 1.0111 1.8199 -0.0252 C.3 1 noname -0.0450 19 C12 8.3986 2.1161 -4.5005 C.3 1 noname -0.0533 20 C13 0.0858 2.7839 0.7230 C.3 1 noname 0.0214 21 C14 -3.1650 -1.1787 -2.6585 C.3 1 noname 0.1056 22 C15 9.1240 1.4935 -5.6929 C.3 1 noname -0.0533 23 C16 -1.3143 2.3069 0.8320 C.2 1 noname 0.0417 24 C17 10.5519 2.0355 -5.7526 C.3 1 noname -0.0535 25 C18 -4.5595 -0.6945 -2.1561 C.3 1 noname 0.0718 26 C19 -2.0136 1.6235 -1.2894 C.3 1 noname -0.0056 27 C20 11.2809 1.4146 -6.9453 C.3 1 noname -0.0561 28 C21 12.7107 1.9557 -7.0072 C.3 1 noname -0.0654 29 H1 4.0893 3.3763 -2.2260 H 1 noname 0.0266 30 H2 4.7199 2.1861 -1.1396 H 1 noname 0.0266 31 H3 -0.6319 -1.1447 -0.9224 H 1 noname 0.0656 32 H4 4.2960 1.8684 -4.1488 H 1 noname 0.0266 33 H5 4.8586 0.5338 -3.1084 H 1 noname 0.0266 34 H6 -1.4312 -1.5005 1.5446 H 1 noname 0.0642 35 H7 2.1287 1.9377 -2.7415 H 1 noname 0.0266 36 H8 2.7006 0.7003 -1.6237 H 1 noname 0.0266 37 H9 6.1986 3.2583 -3.3952 H 1 noname 0.0266 38 H10 6.7844 1.9522 -2.3591 H 1 noname 0.0266 39 H11 1.7569 3.5367 -1.0835 H 1 noname 0.0267 40 H12 2.8987 2.7965 0.0641 H 1 noname 0.0267 41 H13 6.4593 1.8172 -5.3840 H 1 noname 0.0266 42 H14 7.0206 0.4739 -4.3796 H 1 noname 0.0266 43 H15 -2.9797 -3.0267 -1.5482 H 1 noname 0.0657 44 H16 -3.6159 0.2856 0.5762 H 1 noname 0.0463 45 H17 -2.4070 0.4236 1.8208 H 1 noname 0.0463 46 H18 0.4405 1.2831 -0.7830 H 1 noname 0.0271 47 H19 1.4030 1.0541 0.6442 H 1 noname 0.0271 48 H20 8.3621 3.1987 -4.6223 H 1 noname 0.0266 49 H21 8.9448 1.8887 -3.5850 H 1 noname 0.0266 50 H22 0.1010 3.7569 0.2318 H 1 noname 0.0361 51 H23 0.4753 3.0183 1.7137 H 1 noname 0.0361 52 H24 -2.5070 -0.4113 -3.0392 H 1 noname 0.0652 53 H25 8.5988 1.7512 -6.6126 H 1 noname 0.0266 54 H26 9.1614 0.4073 -5.6099 H 1 noname 0.0266 55 H27 10.5247 3.1191 -5.8674 H 1 noname 0.0266 56 H28 11.1004 1.8041 -4.8396 H 1 noname 0.0266 57 H29 -5.2783 -1.5098 -2.2379 H 1 noname 0.0591 58 H30 -4.8739 0.0165 -2.9201 H 1 noname 0.0591 59 H31 -2.8503 2.3066 -1.4356 H 1 noname 0.0399 60 H32 -2.1947 0.7031 -1.8445 H 1 noname 0.0399 61 H33 -1.0965 2.0901 -1.6490 H 1 noname 0.0399 62 H34 10.7555 1.6702 -7.8655 H 1 noname 0.0264 63 H35 11.3072 0.3309 -6.8310 H 1 noname 0.0264 64 H36 -1.3643 -3.6515 0.1709 H 1 noname 0.2106 65 H37 -3.0862 -2.9368 1.0517 H 1 noname 0.2106 66 H38 -0.7087 -2.1749 -3.0242 H 1 noname 0.2106 67 H39 -4.0879 -2.5857 -3.6674 H 1 noname 0.2106 68 H40 13.2302 1.5132 -7.8571 H 1 noname 0.0230 69 H41 12.6844 3.0394 -7.1215 H 1 noname 0.0230 70 H42 13.2360 1.7001 -6.0870 H 1 noname 0.0230 71 H43 -5.7250 0.2006 -0.8374 H 1 noname 0.2101 @BOND 1 10 1 1 2 1 64 1 3 11 2 1 4 2 65 1 5 16 3 1 6 3 66 1 7 21 4 1 8 4 67 1 9 5 23 2 10 6 25 1 11 6 71 1 12 7 17 1 13 7 23 1 14 7 26 1 15 8 9 1 16 8 12 1 17 8 29 1 18 8 30 1 19 9 13 1 20 9 32 1 21 9 33 1 22 10 11 1 23 10 16 1 24 10 31 1 25 11 17 1 26 11 34 1 27 12 14 1 28 12 35 1 29 12 36 1 30 13 15 1 31 13 37 1 32 13 38 1 33 14 18 1 34 14 39 1 35 14 40 1 36 15 19 1 37 15 41 1 38 15 42 1 39 16 21 1 40 16 43 1 41 17 44 1 42 17 45 1 43 18 20 1 44 18 46 1 45 18 47 1 46 19 22 1 47 19 48 1 48 19 49 1 49 20 23 1 50 20 50 1 51 20 51 1 52 21 25 1 53 21 52 1 54 22 24 1 55 22 53 1 56 22 54 1 57 24 27 1 58 24 55 1 59 24 56 1 60 25 57 1 61 25 58 1 62 26 59 1 63 26 60 1 64 26 61 1 65 27 28 1 66 27 62 1 67 27 63 1 68 28 68 1 69 28 69 1 70 28 70 1 @SUBSTRUCTURE 1 noname 1