@MOLECULE 112500494 133 136 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1151 -4.7320 0.1247 O.3 1 noname -0.2045 2 O2 -0.8650 -6.7988 0.4794 O.2 1 noname -0.2539 3 C1 1.2467 3.7049 -0.7858 C.3 1 noname -0.0263 4 C2 0.7941 2.7157 0.3549 C.3 1 noname -0.0323 5 C3 -0.1621 1.6043 -0.2136 C.3 1 noname -0.0309 6 C4 0.7387 0.7055 -1.1693 C.3 1 noname -0.0288 7 C5 2.3084 4.5068 0.0721 C.3 1 noname -0.0331 8 C6 1.8116 2.9195 -2.0272 C.3 1 noname -0.0470 9 C7 0.3197 -0.8421 -1.3086 C.3 1 noname -0.0083 10 C8 0.4945 3.5995 1.5798 C.3 1 noname -0.0493 11 C9 1.0649 1.6027 -2.4230 C.3 1 noname -0.0488 12 C10 1.6161 4.6609 1.4782 C.3 1 noname -0.0493 13 C11 -0.9138 0.8312 0.8721 C.3 1 noname -0.0313 14 C12 2.9290 5.8440 -0.4987 C.3 1 noname -0.0409 15 C13 0.1179 4.6181 -1.3989 C.3 1 noname -0.0591 16 C14 -0.8954 -1.1987 -0.4804 C.2 1 noname -0.0719 17 C15 1.5690 -1.7730 -0.9763 C.3 1 noname -0.0413 18 C16 -1.5101 -0.3906 0.4009 C.2 1 noname -0.0777 19 C17 0.0785 -1.2580 -2.7942 C.3 1 noname -0.0556 20 C18 -1.2658 -2.6175 -0.4284 C.3 1 noname -0.0043 21 C19 1.4250 -2.7891 0.1835 C.3 1 noname -0.0249 22 C20 3.9711 6.4638 0.4866 C.3 1 noname -0.0501 23 C21 -0.0433 -3.3047 0.3021 C.3 1 noname 0.0710 24 C22 3.6140 5.5964 -1.8769 C.3 1 noname -0.0622 25 C23 4.5145 7.8584 0.1134 C.3 1 noname -0.0499 26 C24 5.5496 8.2969 1.1450 C.3 1 noname -0.0393 27 C25 6.0867 9.6802 0.7723 C.3 1 noname -0.0443 28 C26 6.7028 7.2916 1.1694 C.3 1 noname -0.0530 29 C27 -0.8913 -5.6056 0.8631 C.2 1 noname 0.1410 30 C28 4.9335 10.6854 0.7479 C.3 1 noname -0.0625 31 C29 7.1248 10.1199 1.8067 C.3 1 noname -0.0625 32 C30 7.3550 7.2300 -0.2133 C.3 1 noname -0.0651 33 C31 -1.8619 -5.2575 1.9554 C.3 1 noname 0.0337 34 C32 -1.3742 -4.4037 3.1492 C.3 1 noname -0.0439 35 C33 -2.5321 -4.1819 4.1244 C.3 1 noname -0.0528 36 C34 -2.0496 -3.3373 5.3053 C.3 1 noname -0.0533 37 C35 -3.2074 -3.1155 6.2806 C.3 1 noname -0.0533 38 C36 -2.7249 -2.2709 7.4615 C.3 1 noname -0.0533 39 C37 -3.8828 -2.0491 8.4367 C.3 1 noname -0.0533 40 C38 -3.4003 -1.2045 9.6177 C.3 1 noname -0.0533 41 C39 -4.5582 -0.9827 10.5929 C.3 1 noname -0.0533 42 C40 -4.0756 -0.1381 11.7738 C.3 1 noname -0.0533 43 C41 -5.2335 0.0837 12.7491 C.3 1 noname -0.0533 44 C42 -4.7510 0.9283 13.9300 C.3 1 noname -0.0533 45 C43 -5.9089 1.1500 14.9053 C.3 1 noname -0.0530 46 C44 -5.4264 1.9947 16.0862 C.3 1 noname -0.0509 47 C45 -6.5842 2.2164 17.0614 C.3 1 noname -0.0471 48 C46 -6.1017 3.0611 18.2424 C.3 1 noname -0.0628 49 C47 -7.7225 2.9453 16.3444 C.3 1 noname -0.0628 50 H1 1.6568 2.1417 0.7384 H 1 noname 0.0311 51 H2 -0.9718 2.0825 -0.7728 H 1 noname 0.0312 52 H3 1.7422 0.6509 -0.7366 H 1 noname 0.0314 53 H4 3.1649 3.8286 0.2371 H 1 noname 0.0311 54 H5 1.8556 3.5853 -2.8891 H 1 noname 0.0272 55 H6 2.8127 2.6033 -1.7339 H 1 noname 0.0272 56 H7 -0.4747 4.0815 1.4517 H 1 noname 0.0270 57 H8 0.4915 3.0541 2.5236 H 1 noname 0.0270 58 H9 0.1394 1.8519 -2.9422 H 1 noname 0.0270 59 H10 1.6841 1.0511 -3.1304 H 1 noname 0.0270 60 H11 1.1821 5.6573 1.5622 H 1 noname 0.0270 61 H12 2.3758 4.5197 2.2469 H 1 noname 0.0270 62 H13 -1.6850 1.4688 1.3043 H 1 noname 0.0313 63 H14 -0.1439 0.5423 1.5876 H 1 noname 0.0313 64 H15 2.1161 6.5689 -0.6286 H 1 noname 0.0303 65 H16 0.5463 5.2552 -2.1726 H 1 noname 0.0236 66 H17 -0.6602 3.9911 -1.8342 H 1 noname 0.0236 67 H18 -0.3130 5.2395 -0.6138 H 1 noname 0.0236 68 H19 1.8835 -2.2952 -1.8799 H 1 noname 0.0276 69 H20 2.4218 -1.1299 -0.7590 H 1 noname 0.0276 70 H21 -2.3369 -0.6551 0.9039 H 1 noname 0.0575 71 H22 -0.2018 -2.3105 -2.8359 H 1 noname 0.0239 72 H23 -0.7232 -0.6515 -3.2158 H 1 noname 0.0239 73 H24 0.9920 -1.1023 -3.3680 H 1 noname 0.0239 74 H25 -2.1644 -2.7365 0.1771 H 1 noname 0.0339 75 H26 -1.3130 -3.0220 -1.4394 H 1 noname 0.0339 76 H27 1.7207 -2.3159 1.1199 H 1 noname 0.0293 77 H28 2.1159 -3.6220 0.0531 H 1 noname 0.0293 78 H29 3.5478 6.4955 1.4905 H 1 noname 0.0269 79 H30 4.8107 5.7761 0.5871 H 1 noname 0.0269 80 H31 -0.1698 -3.0280 1.3374 H 1 noname 0.0613 81 H32 4.0328 6.5319 -2.2477 H 1 noname 0.0233 82 H33 2.8768 5.2216 -2.5869 H 1 noname 0.0233 83 H34 4.4114 4.8625 -1.7596 H 1 noname 0.0233 84 H35 3.6935 8.5752 0.0951 H 1 noname 0.0269 85 H36 4.9621 7.8153 -0.8795 H 1 noname 0.0269 86 H37 5.0850 8.3408 2.1300 H 1 noname 0.0305 87 H38 6.5514 9.6363 -0.2127 H 1 noname 0.0300 88 H39 6.3202 6.3061 1.4349 H 1 noname 0.0267 89 H40 7.4423 7.6049 1.9063 H 1 noname 0.0267 90 H41 7.5074 11.1054 1.5412 H 1 noname 0.0233 91 H42 6.6601 10.1638 2.7917 H 1 noname 0.0233 92 H43 5.3162 11.6709 0.4824 H 1 noname 0.0233 93 H44 4.1940 10.3722 0.0109 H 1 noname 0.0233 94 H45 4.4689 10.7293 1.7329 H 1 noname 0.0233 95 H46 7.9463 9.4038 1.8241 H 1 noname 0.0233 96 H47 8.1766 6.5139 -0.1959 H 1 noname 0.0230 97 H48 6.6155 6.9167 -0.9502 H 1 noname 0.0230 98 H49 7.7376 8.2155 -0.4788 H 1 noname 0.0230 99 H50 -2.7500 -4.7995 1.5199 H 1 noname 0.0372 100 H51 -2.2741 -6.1898 2.3415 H 1 noname 0.0372 101 H52 -1.0165 -3.4406 2.7849 H 1 noname 0.0272 102 H53 -0.5633 -4.9229 3.6600 H 1 noname 0.0272 103 H54 -3.3430 -3.6627 3.6136 H 1 noname 0.0267 104 H55 -2.8898 -5.1450 4.4886 H 1 noname 0.0267 105 H56 -1.6918 -2.3742 4.9411 H 1 noname 0.0266 106 H57 -1.2386 -3.8565 5.8161 H 1 noname 0.0266 107 H58 -4.0183 -2.5963 5.7698 H 1 noname 0.0266 108 H59 -3.5651 -4.0786 6.6448 H 1 noname 0.0266 109 H60 -2.3672 -1.3078 7.0972 H 1 noname 0.0266 110 H61 -1.9140 -2.7901 7.9723 H 1 noname 0.0266 111 H62 -4.6937 -1.5299 7.9259 H 1 noname 0.0266 112 H63 -4.2405 -3.0122 8.8010 H 1 noname 0.0266 113 H64 -3.0426 -0.2414 9.2534 H 1 noname 0.0266 114 H65 -2.5894 -1.7237 10.1285 H 1 noname 0.0266 115 H66 -5.3691 -0.4635 10.0821 H 1 noname 0.0266 116 H67 -4.9159 -1.9458 10.9572 H 1 noname 0.0266 117 H68 -3.7179 0.8250 11.4096 H 1 noname 0.0266 118 H69 -3.2647 -0.6573 12.2846 H 1 noname 0.0266 119 H70 -6.0444 0.6029 12.2383 H 1 noname 0.0266 120 H71 -5.5912 -0.8794 13.1133 H 1 noname 0.0266 121 H72 -4.3933 1.8914 13.5658 H 1 noname 0.0266 122 H73 -3.9401 0.4091 14.4408 H 1 noname 0.0266 123 H74 -6.7198 1.6693 14.3945 H 1 noname 0.0266 124 H75 -6.2666 0.1870 15.2695 H 1 noname 0.0266 125 H76 -5.0687 2.9578 15.7219 H 1 noname 0.0269 126 H77 -4.6155 1.4755 16.5970 H 1 noname 0.0269 127 H78 -6.9420 1.2534 17.4257 H 1 noname 0.0297 128 H79 -6.9266 3.2191 18.9371 H 1 noname 0.0233 129 H80 -5.7440 4.0242 17.8781 H 1 noname 0.0233 130 H81 -5.2908 2.5419 18.7532 H 1 noname 0.0233 131 H82 -8.5474 3.1032 17.0392 H 1 noname 0.0233 132 H83 -8.0662 2.3435 15.5031 H 1 noname 0.0233 133 H84 -7.3648 3.9083 15.9802 H 1 noname 0.0233 @BOND 1 23 1 1 2 1 29 1 3 2 29 2 4 3 4 1 5 3 7 1 6 3 8 1 7 3 15 1 8 4 5 1 9 4 10 1 10 4 50 1 11 5 6 1 12 5 13 1 13 5 51 1 14 6 9 1 15 6 11 1 16 6 52 1 17 7 12 1 18 7 14 1 19 7 53 1 20 8 11 1 21 8 54 1 22 8 55 1 23 9 16 1 24 9 17 1 25 9 19 1 26 10 12 1 27 10 56 1 28 10 57 1 29 11 58 1 30 11 59 1 31 12 60 1 32 12 61 1 33 13 18 1 34 13 62 1 35 13 63 1 36 14 22 1 37 14 24 1 38 14 64 1 39 15 65 1 40 15 66 1 41 15 67 1 42 16 18 2 43 16 20 1 44 17 21 1 45 17 68 1 46 17 69 1 47 18 70 1 48 19 71 1 49 19 72 1 50 19 73 1 51 20 23 1 52 20 74 1 53 20 75 1 54 21 23 1 55 21 76 1 56 21 77 1 57 22 25 1 58 22 78 1 59 22 79 1 60 23 80 1 61 24 81 1 62 24 82 1 63 24 83 1 64 26 25 1 65 25 84 1 66 25 85 1 67 26 27 1 68 26 28 1 69 26 86 1 70 27 30 1 71 27 31 1 72 27 87 1 73 28 32 1 74 28 88 1 75 28 89 1 76 29 33 1 77 30 92 1 78 30 93 1 79 30 94 1 80 31 90 1 81 31 91 1 82 31 95 1 83 32 96 1 84 32 97 1 85 32 98 1 86 33 34 1 87 33 99 1 88 33 100 1 89 34 35 1 90 34 101 1 91 34 102 1 92 35 36 1 93 35 103 1 94 35 104 1 95 36 37 1 96 36 105 1 97 36 106 1 98 37 38 1 99 37 107 1 100 37 108 1 101 38 39 1 102 38 109 1 103 38 110 1 104 39 40 1 105 39 111 1 106 39 112 1 107 40 41 1 108 40 113 1 109 40 114 1 110 41 42 1 111 41 115 1 112 41 116 1 113 42 43 1 114 42 117 1 115 42 118 1 116 43 44 1 117 43 119 1 118 43 120 1 119 44 45 1 120 44 121 1 121 44 122 1 122 45 46 1 123 45 123 1 124 45 124 1 125 46 47 1 126 46 125 1 127 46 126 1 128 47 48 1 129 47 49 1 130 47 127 1 131 48 128 1 132 48 129 1 133 48 130 1 134 49 131 1 135 49 132 1 136 49 133 1 @SUBSTRUCTURE 1 noname 1