@MOLECULE 69168208 116 119 1 SMALL USER_CHARGES @ATOM 1 O1 0.9089 1.6877 7.2995 O.3 1 noname -0.2043 2 O2 2.0999 1.3947 9.1570 O.2 1 noname -0.2539 3 C1 -1.1249 2.4478 -0.9131 C.3 1 noname -0.0200 4 C2 -2.3109 2.6715 0.1249 C.3 1 noname -0.0056 5 C3 -1.7403 3.0686 -2.1914 C.3 1 noname -0.0325 6 C4 -0.2026 1.7792 3.1998 C.3 1 noname -0.0078 7 C5 -1.9175 2.0983 1.4368 C.2 1 noname -0.0640 8 C6 -1.3201 2.3316 4.2438 C.3 1 noname -0.0243 9 C7 -0.6318 2.2422 1.8627 C.2 1 noname -0.0640 10 C8 -3.5340 2.1191 -0.6930 C.3 1 noname -0.0433 11 C9 0.1356 3.2211 -0.4448 C.3 1 noname -0.0430 12 C10 -3.2148 2.5477 -2.1472 C.3 1 noname -0.0488 13 C11 0.4284 2.8510 1.0122 C.3 1 noname -0.0306 14 C12 -0.9841 1.7133 5.7152 C.3 1 noname -0.0047 15 C13 -2.9634 1.5178 2.2979 C.3 1 noname -0.0308 16 C14 -2.7969 1.9188 3.7967 C.3 1 noname -0.0452 17 C15 1.1700 2.4327 3.6441 C.3 1 noname -0.0413 18 C16 -0.9989 2.8363 -3.5500 C.3 1 noname -0.0406 19 C17 -0.6790 0.9347 -1.1242 C.3 1 noname -0.0585 20 C18 -2.7068 4.1473 0.5536 C.3 1 noname -0.0553 21 C19 0.4240 2.3093 6.0983 C.3 1 noname 0.0727 22 C20 1.6158 2.2520 5.1019 C.3 1 noname -0.0247 23 C21 0.0027 0.2328 3.0673 C.3 1 noname -0.0556 24 C22 -2.0211 2.3447 6.7122 C.3 1 noname -0.0571 25 C23 -1.0690 0.1493 5.9839 C.3 1 noname -0.0571 26 C24 -1.8058 3.5972 -4.6237 C.3 1 noname -0.0469 27 C25 0.4682 3.3453 -3.5854 C.3 1 noname -0.0622 28 C26 -1.4109 3.2574 -6.0645 C.3 1 noname -0.0345 29 C27 1.7959 2.1647 8.2137 C.2 1 noname 0.1410 30 C28 -2.0663 4.0121 -7.0973 C.2 1 noname -0.0839 31 C29 2.3742 3.5133 8.1610 C.3 1 noname 0.0337 32 C30 -1.6648 3.9643 -8.3978 C.2 1 noname -0.0822 33 C31 1.6647 4.4255 9.1612 C.3 1 noname -0.0439 34 C32 -2.4133 4.6488 -9.4058 C.3 1 noname -0.0442 35 C33 -0.5269 3.2700 -8.9629 C.3 1 noname -0.0442 36 C34 2.1683 5.8397 8.9173 C.3 1 noname -0.0528 37 C35 1.7014 6.6813 10.0977 C.3 1 noname -0.0533 38 C36 2.1775 8.1148 9.8885 C.3 1 noname -0.0533 39 C37 1.7230 8.9582 11.0778 C.3 1 noname -0.0533 40 C38 2.1896 10.3992 10.8722 C.3 1 noname -0.0533 41 C39 1.7390 11.2514 12.0597 C.3 1 noname -0.0533 42 C40 2.2041 12.6954 11.8574 C.3 1 noname -0.0535 43 C41 1.7545 13.5503 13.0445 C.3 1 noname -0.0561 44 C42 2.2202 14.9938 12.8409 C.3 1 noname -0.0654 45 H1 -1.7693 4.1575 -2.0203 H 1 noname 0.0311 46 H2 -1.2671 3.5277 4.2806 H 1 noname 0.0318 47 H3 -4.4969 2.5444 -0.3868 H 1 noname 0.0276 48 H4 -3.6225 1.0303 -0.6052 H 1 noname 0.0276 49 H5 0.0010 4.3075 -0.5395 H 1 noname 0.0276 50 H6 1.0390 2.9520 -1.0094 H 1 noname 0.0276 51 H7 -3.8863 3.3479 -2.4693 H 1 noname 0.0270 52 H8 -3.3588 1.6943 -2.8079 H 1 noname 0.0270 53 H9 0.7790 3.7913 1.4440 H 1 noname 0.0313 54 H10 1.2589 2.1357 0.9679 H 1 noname 0.0313 55 H11 -3.9771 1.8154 2.0120 H 1 noname 0.0313 56 H12 -2.9503 0.4240 2.1984 H 1 noname 0.0313 57 H13 -3.4724 2.7733 4.0146 H 1 noname 0.0273 58 H14 -3.2093 1.0881 4.3630 H 1 noname 0.0273 59 H15 1.1649 3.5253 3.4994 H 1 noname 0.0276 60 H16 2.0078 2.0225 3.0585 H 1 noname 0.0276 61 H17 -1.0044 1.7659 -3.7791 H 1 noname 0.0303 62 H18 0.1499 0.8698 -1.8345 H 1 noname 0.0236 63 H19 -1.4870 0.3056 -1.4993 H 1 noname 0.0236 64 H20 -0.3125 0.4752 -0.2046 H 1 noname 0.0236 65 H21 -3.5343 4.1161 1.2703 H 1 noname 0.0239 66 H22 -3.0642 4.7411 -0.2821 H 1 noname 0.0239 67 H23 -1.8865 4.6934 1.0313 H 1 noname 0.0239 68 H24 0.2838 3.3821 6.2990 H 1 noname 0.0615 69 H25 2.2018 1.3405 5.2098 H 1 noname 0.0293 70 H26 2.3033 3.0846 5.3221 H 1 noname 0.0293 71 H27 0.4430 -0.0893 2.1150 H 1 noname 0.0239 72 H28 -0.9447 -0.3039 3.1773 H 1 noname 0.0239 73 H29 0.6846 -0.0847 3.8468 H 1 noname 0.0239 74 H30 -1.8040 2.0293 7.7453 H 1 noname 0.0237 75 H31 -3.0455 2.0222 6.5085 H 1 noname 0.0237 76 H32 -2.0229 3.4358 6.7123 H 1 noname 0.0237 77 H33 -1.1013 -0.0536 7.0351 H 1 noname 0.0237 78 H34 -1.9804 -0.2907 5.6056 H 1 noname 0.0237 79 H35 -0.2424 -0.4635 5.6094 H 1 noname 0.0237 80 H36 -2.8694 3.4045 -4.4834 H 1 noname 0.0272 81 H37 -1.7064 4.6706 -4.4620 H 1 noname 0.0272 82 H38 0.9000 3.1412 -4.5652 H 1 noname 0.0233 83 H39 0.4849 4.4189 -3.3974 H 1 noname 0.0233 84 H40 1.0491 2.8331 -2.8184 H 1 noname 0.0233 85 H41 -1.5621 2.1925 -6.2411 H 1 noname 0.0310 86 H42 -0.3416 3.4138 -6.2068 H 1 noname 0.0310 87 H43 -2.8659 4.5535 -6.8352 H 1 noname 0.0575 88 H44 2.2603 3.9184 7.1555 H 1 noname 0.0372 89 H45 3.4214 3.5028 8.4634 H 1 noname 0.0372 90 H46 0.5893 4.3879 8.9878 H 1 noname 0.0272 91 H47 1.8261 4.1064 10.1908 H 1 noname 0.0272 92 H48 -0.6191 2.2017 -8.7669 H 1 noname 0.0276 93 H49 -0.4950 3.4405 -10.0390 H 1 noname 0.0276 94 H50 -3.4305 4.2580 -9.4312 H 1 noname 0.0276 95 H51 -2.4390 5.7145 -9.1786 H 1 noname 0.0276 96 H52 -1.9409 4.4955 -10.3761 H 1 noname 0.0276 97 H53 0.3901 3.6450 -8.5083 H 1 noname 0.0276 98 H54 1.7298 6.2281 7.9981 H 1 noname 0.0267 99 H55 3.2563 5.8865 8.8690 H 1 noname 0.0267 100 H56 0.6128 6.6638 10.1484 H 1 noname 0.0266 101 H57 2.1035 6.3078 11.0394 H 1 noname 0.0266 102 H58 1.7404 8.5129 8.9727 H 1 noname 0.0266 103 H59 3.2635 8.1678 9.8108 H 1 noname 0.0266 104 H60 0.6354 8.9345 11.1454 H 1 noname 0.0266 105 H61 2.1331 8.5786 12.0137 H 1 noname 0.0266 106 H62 1.7537 10.7949 9.9548 H 1 noname 0.0266 107 H63 3.2748 10.4546 10.7862 H 1 noname 0.0266 108 H64 0.6517 11.2268 12.1328 H 1 noname 0.0266 109 H65 2.1502 10.8724 12.9953 H 1 noname 0.0266 110 H66 1.7703 13.0916 10.9393 H 1 noname 0.0266 111 H67 3.2892 12.7505 11.7696 H 1 noname 0.0266 112 H68 0.6673 13.5263 13.1184 H 1 noname 0.0264 113 H69 2.1891 13.1542 13.9623 H 1 noname 0.0264 114 H70 1.8995 15.6017 13.6869 H 1 noname 0.0230 115 H71 1.7854 15.3899 11.9233 H 1 noname 0.0230 116 H72 3.3075 15.0179 12.7677 H 1 noname 0.0230 @BOND 1 21 1 1 2 1 29 1 3 2 29 2 4 3 4 1 5 3 5 1 6 3 11 1 7 3 19 1 8 4 7 1 9 4 10 1 10 4 20 1 11 5 12 1 12 5 18 1 13 5 45 1 14 6 8 1 15 6 9 1 16 6 17 1 17 6 23 1 18 7 9 2 19 7 15 1 20 8 14 1 21 8 16 1 22 8 46 1 23 9 13 1 24 10 12 1 25 10 47 1 26 10 48 1 27 11 13 1 28 11 49 1 29 11 50 1 30 12 51 1 31 12 52 1 32 13 53 1 33 13 54 1 34 14 21 1 35 14 24 1 36 14 25 1 37 15 16 1 38 15 55 1 39 15 56 1 40 16 57 1 41 16 58 1 42 17 22 1 43 17 59 1 44 17 60 1 45 18 26 1 46 18 27 1 47 18 61 1 48 19 62 1 49 19 63 1 50 19 64 1 51 20 65 1 52 20 66 1 53 20 67 1 54 21 22 1 55 21 68 1 56 22 69 1 57 22 70 1 58 23 71 1 59 23 72 1 60 23 73 1 61 24 74 1 62 24 75 1 63 24 76 1 64 25 77 1 65 25 78 1 66 25 79 1 67 26 28 1 68 26 80 1 69 26 81 1 70 27 82 1 71 27 83 1 72 27 84 1 73 28 30 1 74 28 85 1 75 28 86 1 76 29 31 1 77 30 32 2 78 30 87 1 79 31 33 1 80 31 88 1 81 31 89 1 82 32 34 1 83 32 35 1 84 33 36 1 85 33 90 1 86 33 91 1 87 34 94 1 88 34 95 1 89 34 96 1 90 35 92 1 91 35 93 1 92 35 97 1 93 36 37 1 94 36 98 1 95 36 99 1 96 37 38 1 97 37 100 1 98 37 101 1 99 38 39 1 100 38 102 1 101 38 103 1 102 39 40 1 103 39 104 1 104 39 105 1 105 40 41 1 106 40 106 1 107 40 107 1 108 41 42 1 109 41 108 1 110 41 109 1 111 42 43 1 112 42 110 1 113 42 111 1 114 43 44 1 115 43 112 1 116 43 113 1 117 44 114 1 118 44 115 1 119 44 116 1 @SUBSTRUCTURE 1 noname 1