@MOLECULE 76961506 124 123 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5740 2.7105 -0.1685 O.3 1 noname -0.2071 2 O2 -4.1081 4.3381 0.0962 O.2 1 noname -0.2542 3 C1 4.6687 -3.9098 -1.5140 C.3 1 noname -0.0533 4 C2 3.1983 -3.7176 -1.1373 C.3 1 noname -0.0533 5 C3 5.0152 -5.3995 -1.4729 C.3 1 noname -0.0533 6 C4 2.8518 -2.2280 -1.1784 C.3 1 noname -0.0533 7 C5 6.4856 -5.5917 -1.8497 C.3 1 noname -0.0533 8 C6 1.3814 -2.0358 -0.8016 C.3 1 noname -0.0533 9 C7 6.8321 -7.0813 -1.8085 C.3 1 noname -0.0533 10 C8 1.0349 -0.5461 -0.8428 C.3 1 noname -0.0532 11 C9 8.3025 -7.2735 -2.1853 C.3 1 noname -0.0530 12 C10 -0.4355 -0.3539 -0.4660 C.3 1 noname -0.0511 13 C11 8.6490 -8.7632 -2.1442 C.3 1 noname -0.0498 14 C12 -0.7820 1.1358 -0.5071 C.3 1 noname -0.0289 15 C13 10.1194 -8.9554 -2.5209 C.3 1 noname -0.0350 16 C14 -2.2524 1.3279 -0.1304 C.3 1 noname 0.0564 17 C15 -8.2374 1.2840 -1.1189 C.3 1 noname -0.0533 18 C16 14.2633 -9.0689 -4.9195 C.3 1 noname -0.0530 19 C17 -9.3086 0.2595 -0.7396 C.3 1 noname -0.0530 20 C18 -7.0779 1.2015 -0.1240 C.3 1 noname -0.0528 21 C19 14.7785 -9.3677 -6.3288 C.3 1 noname -0.0533 22 C20 13.1921 -10.0934 -4.5402 C.3 1 noname -0.0498 23 C21 10.4433 -10.3477 -2.4825 C.2 1 noname -0.0885 24 C22 -6.0067 2.2259 -0.5032 C.3 1 noname -0.0439 25 C23 -10.4681 0.3420 -1.7345 C.3 1 noname -0.0498 26 C24 15.8497 -8.3432 -6.7081 C.3 1 noname -0.0533 27 C25 -13.9727 -6.1932 -1.0588 C.3 1 noname -0.0533 28 C26 -13.8709 -4.7759 -0.4916 C.3 1 noname -0.0530 29 C27 12.6770 -9.7947 -3.1308 C.3 1 noname -0.0350 30 C28 -14.0220 -7.2006 0.0916 C.3 1 noname -0.0533 31 C29 -13.8216 -3.7684 -1.6420 C.3 1 noname -0.0498 32 C30 11.6757 -10.7521 -2.7764 C.2 1 noname -0.0885 33 C31 -4.8472 2.1435 0.4917 C.3 1 noname 0.0337 34 C32 16.3648 -8.6420 -8.1174 C.3 1 noname -0.0535 35 C33 -11.5394 -0.6824 -1.3553 C.3 1 noname -0.0350 36 C34 -14.1238 -8.6179 -0.4757 C.3 1 noname -0.0535 37 C35 -13.7198 -2.3511 -1.0747 C.3 1 noname -0.0350 38 C36 -3.8250 3.1210 0.1298 C.2 1 noname 0.1399 39 C37 17.4361 -7.6175 -8.4967 C.3 1 noname -0.0561 40 C38 -12.6230 -0.6054 -2.2851 C.2 1 noname -0.0885 41 C39 -13.6737 -1.4095 -2.1499 C.2 1 noname -0.0885 42 C40 -14.1731 -9.6254 0.6747 C.3 1 noname -0.0561 43 C41 17.9512 -7.9163 -9.9061 C.3 1 noname -0.0654 44 C42 -14.2749 -11.0427 0.1075 C.3 1 noname -0.0654 45 H1 4.8395 -3.5247 -2.5193 H 1 noname 0.0266 46 H2 5.2985 -3.3706 -0.8065 H 1 noname 0.0266 47 H3 2.5685 -4.2568 -1.8448 H 1 noname 0.0266 48 H4 3.0275 -4.1028 -0.1320 H 1 noname 0.0266 49 H5 4.3854 -5.9387 -2.1805 H 1 noname 0.0266 50 H6 4.8444 -5.7846 -0.4676 H 1 noname 0.0266 51 H7 3.0226 -1.8428 -2.1837 H 1 noname 0.0266 52 H8 3.4816 -1.6887 -0.4708 H 1 noname 0.0266 53 H9 6.6564 -5.2065 -2.8549 H 1 noname 0.0266 54 H10 7.1154 -5.0524 -1.1421 H 1 noname 0.0266 55 H11 0.7516 -2.5750 -1.5092 H 1 noname 0.0266 56 H12 1.2106 -2.4209 0.2036 H 1 noname 0.0266 57 H13 6.2023 -7.6206 -2.5161 H 1 noname 0.0266 58 H14 6.6613 -7.4665 -0.8032 H 1 noname 0.0266 59 H15 1.2057 -0.1609 -1.8480 H 1 noname 0.0266 60 H16 1.6648 -0.0069 -0.1352 H 1 noname 0.0266 61 H17 8.4733 -6.8884 -3.1906 H 1 noname 0.0267 62 H18 8.9323 -6.7343 -1.4777 H 1 noname 0.0267 63 H19 -1.0653 -0.8931 -1.1736 H 1 noname 0.0267 64 H20 -0.6063 -0.7391 0.5393 H 1 noname 0.0267 65 H21 8.0192 -9.3024 -2.8517 H 1 noname 0.0270 66 H22 8.4782 -9.1483 -1.1389 H 1 noname 0.0270 67 H23 -0.6112 1.5209 -1.5124 H 1 noname 0.0290 68 H24 -0.1521 1.6750 0.2004 H 1 noname 0.0290 69 H25 10.2902 -8.5702 -3.5262 H 1 noname 0.0309 70 H26 10.7492 -8.4162 -1.8134 H 1 noname 0.0309 71 H27 -2.8822 0.7887 -0.8379 H 1 noname 0.0573 72 H28 -2.4232 0.9428 0.8749 H 1 noname 0.0573 73 H29 -8.6672 2.2853 -1.0938 H 1 noname 0.0266 74 H30 -7.8704 1.0711 -2.1229 H 1 noname 0.0266 75 H31 13.8336 -8.0676 -4.8944 H 1 noname 0.0267 76 H32 15.0894 -9.1277 -4.2107 H 1 noname 0.0267 77 H33 -9.6756 0.4723 0.2644 H 1 noname 0.0267 78 H34 -8.8789 -0.7418 -0.7647 H 1 noname 0.0267 79 H35 -7.4449 1.4143 0.8801 H 1 noname 0.0267 80 H36 -6.6481 0.2001 -0.1491 H 1 noname 0.0267 81 H37 13.9525 -9.3089 -7.0376 H 1 noname 0.0266 82 H38 15.2082 -10.3690 -6.3539 H 1 noname 0.0266 83 H39 12.3661 -10.0346 -5.2490 H 1 noname 0.0270 84 H40 13.6219 -11.0947 -4.5653 H 1 noname 0.0270 85 H41 -6.4364 3.2273 -0.4781 H 1 noname 0.0272 86 H42 -5.6397 2.0131 -1.5073 H 1 noname 0.0272 87 H43 -10.8979 1.3434 -1.7094 H 1 noname 0.0270 88 H44 -10.1011 0.1292 -2.7386 H 1 noname 0.0270 89 H45 9.7501 -11.0106 -2.2371 H 1 noname 0.0572 90 H46 -14.8793 -6.2807 -1.6575 H 1 noname 0.0266 91 H47 -13.1034 -6.3976 -1.6839 H 1 noname 0.0266 92 H48 15.4199 -7.3419 -6.6830 H 1 noname 0.0266 93 H49 16.6757 -8.4020 -5.9993 H 1 noname 0.0266 94 H50 -14.7402 -4.5714 0.1335 H 1 noname 0.0267 95 H51 -12.9643 -4.6884 0.1071 H 1 noname 0.0267 96 H52 12.2472 -8.7933 -3.1057 H 1 noname 0.0309 97 H53 13.5030 -9.8534 -2.4221 H 1 noname 0.0309 98 H54 -14.8913 -6.9962 0.7166 H 1 noname 0.0266 99 H55 -13.1153 -7.1131 0.6903 H 1 noname 0.0266 100 H56 -14.7283 -3.8559 -2.2407 H 1 noname 0.0270 101 H57 -12.9523 -3.9729 -2.2670 H 1 noname 0.0270 102 H58 11.8999 -11.7160 -2.7498 H 1 noname 0.0572 103 H59 -5.2142 2.3563 1.4957 H 1 noname 0.0372 104 H60 -4.4174 1.1421 0.4666 H 1 noname 0.0372 105 H61 15.5388 -8.5832 -8.8262 H 1 noname 0.0266 106 H62 16.7946 -9.6433 -8.1425 H 1 noname 0.0266 107 H63 -11.9063 -0.4696 -0.3512 H 1 noname 0.0309 108 H64 -11.1096 -1.6838 -1.3804 H 1 noname 0.0309 109 H65 -15.0304 -8.7054 -1.0744 H 1 noname 0.0266 110 H66 -13.2545 -8.8224 -1.1007 H 1 noname 0.0266 111 H67 -14.5891 -2.1466 -0.4497 H 1 noname 0.0309 112 H68 -12.8132 -2.2636 -0.4760 H 1 noname 0.0309 113 H69 17.0063 -6.6162 -8.4716 H 1 noname 0.0264 114 H70 18.2621 -7.6763 -7.7879 H 1 noname 0.0264 115 H71 -12.5911 0.0465 -3.0295 H 1 noname 0.0572 116 H72 -15.0423 -9.4209 1.2998 H 1 noname 0.0264 117 H73 -13.2664 -9.5379 1.2734 H 1 noname 0.0264 118 H74 -14.4240 -1.3561 -2.7937 H 1 noname 0.0572 119 H75 18.7144 -7.1864 -10.1762 H 1 noname 0.0230 120 H76 17.1252 -7.8575 -10.6148 H 1 noname 0.0230 121 H77 18.3810 -8.9176 -9.9312 H 1 noname 0.0230 122 H78 -14.3100 -11.7604 0.9270 H 1 noname 0.0230 123 H79 -15.1815 -11.1302 -0.4912 H 1 noname 0.0230 124 H80 -13.4056 -11.2472 -0.5176 H 1 noname 0.0230 @BOND 1 1 16 1 2 1 38 1 3 2 38 2 4 3 4 1 5 3 5 1 6 3 45 1 7 3 46 1 8 4 6 1 9 4 47 1 10 4 48 1 11 5 7 1 12 5 49 1 13 5 50 1 14 6 8 1 15 6 51 1 16 6 52 1 17 7 9 1 18 7 53 1 19 7 54 1 20 8 10 1 21 8 55 1 22 8 56 1 23 9 11 1 24 9 57 1 25 9 58 1 26 10 12 1 27 10 59 1 28 10 60 1 29 11 13 1 30 11 61 1 31 11 62 1 32 12 14 1 33 12 63 1 34 12 64 1 35 13 15 1 36 13 65 1 37 13 66 1 38 14 16 1 39 14 67 1 40 14 68 1 41 15 23 1 42 15 69 1 43 15 70 1 44 16 71 1 45 16 72 1 46 17 19 1 47 17 20 1 48 17 73 1 49 17 74 1 50 18 21 1 51 18 22 1 52 18 75 1 53 18 76 1 54 19 25 1 55 19 77 1 56 19 78 1 57 20 24 1 58 20 79 1 59 20 80 1 60 21 26 1 61 21 81 1 62 21 82 1 63 22 29 1 64 22 83 1 65 22 84 1 66 23 32 2 67 23 89 1 68 24 33 1 69 24 85 1 70 24 86 1 71 25 35 1 72 25 87 1 73 25 88 1 74 26 34 1 75 26 92 1 76 26 93 1 77 27 28 1 78 27 30 1 79 27 90 1 80 27 91 1 81 28 31 1 82 28 94 1 83 28 95 1 84 29 32 1 85 29 96 1 86 29 97 1 87 30 36 1 88 30 98 1 89 30 99 1 90 31 37 1 91 31 100 1 92 31 101 1 93 32 102 1 94 33 38 1 95 33 103 1 96 33 104 1 97 34 39 1 98 34 105 1 99 34 106 1 100 35 40 1 101 35 107 1 102 35 108 1 103 36 42 1 104 36 109 1 105 36 110 1 106 37 41 1 107 37 111 1 108 37 112 1 109 39 43 1 110 39 113 1 111 39 114 1 112 40 41 2 113 40 115 1 114 41 118 1 115 42 44 1 116 42 116 1 117 42 117 1 118 43 119 1 119 43 120 1 120 43 121 1 121 44 122 1 122 44 123 1 123 44 124 1 @SUBSTRUCTURE 1 noname 1