@MOLECULE 72941623 124 123 1 SMALL USER_CHARGES @ATOM 1 O1 1.3539 -0.0822 -0.1804 O.3 1 noname -0.2071 2 O2 3.3989 -0.9916 0.0711 O.2 1 noname -0.2542 3 C1 -6.6278 3.2396 -1.0952 C.3 1 noname -0.0533 4 C2 -5.1077 3.4031 -1.1539 C.3 1 noname -0.0533 5 C3 -7.2980 4.5610 -1.4769 C.3 1 noname -0.0533 6 C4 -4.4375 2.0818 -0.7721 C.3 1 noname -0.0533 7 C5 -8.8181 4.3975 -1.4183 C.3 1 noname -0.0533 8 C6 -2.9174 2.2453 -0.8308 C.3 1 noname -0.0532 9 C7 -9.4883 5.7188 -1.8000 C.3 1 noname -0.0530 10 C8 -2.2472 0.9239 -0.4490 C.3 1 noname -0.0511 11 C9 -11.0084 5.5553 -1.7413 C.3 1 noname -0.0498 12 C10 1.2545 -7.2533 -0.6850 C.3 1 noname -0.0533 13 C11 1.7041 -8.3298 -1.6749 C.3 1 noname -0.0533 14 C12 1.8644 -5.9077 -1.0830 C.3 1 noname -0.0533 15 C13 -0.7271 1.0874 -0.5077 C.3 1 noname -0.0289 16 C14 1.0942 -9.6753 -1.2769 C.3 1 noname -0.0530 17 C15 1.4148 -4.8312 -0.0931 C.3 1 noname -0.0528 18 C16 -11.6786 6.8767 -2.1231 C.3 1 noname -0.0350 19 C17 1.5438 -10.7518 -2.2668 C.3 1 noname -0.0498 20 C18 2.0246 -3.4857 -0.4911 C.3 1 noname -0.0439 21 C19 -0.0569 -0.2339 -0.1259 C.3 1 noname 0.0564 22 C20 0.9339 -12.0974 -1.8688 C.3 1 noname -0.0350 23 C21 -13.1775 10.7295 -4.5412 C.3 1 noname -0.0530 24 C22 -13.6442 11.1045 -5.9492 C.3 1 noname -0.0533 25 C23 1.5750 -2.4092 0.4988 C.3 1 noname 0.0337 26 C24 -13.7873 9.3840 -4.1432 C.3 1 noname -0.0498 27 C25 -2.1525 -15.6399 -0.9401 C.3 1 noname -0.0530 28 C26 -3.4629 -16.2084 -1.4884 C.3 1 noname -0.0533 29 C27 -1.2299 -15.2718 -2.1037 C.3 1 noname -0.0498 30 C28 -13.0343 12.4501 -6.3472 C.3 1 noname -0.0533 31 C29 -13.3206 9.0090 -2.7352 C.3 1 noname -0.0350 32 C30 -4.3856 -16.5765 -0.3247 C.3 1 noname -0.0533 33 C31 -13.0994 6.7238 -2.0683 C.2 1 noname -0.0885 34 C32 0.0806 -14.7034 -1.5554 C.3 1 noname -0.0350 35 C33 -13.5010 12.8250 -7.7552 C.3 1 noname -0.0535 36 C34 -5.6960 -17.1449 -0.8730 C.3 1 noname -0.0535 37 C35 -13.8906 7.7514 -2.3632 C.2 1 noname -0.0885 38 C36 1.3541 -13.1035 -2.7940 C.2 1 noname -0.0885 39 C37 2.1570 -1.1252 0.1190 C.2 1 noname 0.1399 40 C38 0.9429 -14.3593 -2.6430 C.2 1 noname -0.0885 41 C39 -12.8912 14.1706 -8.1532 C.3 1 noname -0.0561 42 C40 -6.6187 -17.5130 0.2906 C.3 1 noname -0.0561 43 C41 -13.3579 14.5456 -9.5612 C.3 1 noname -0.0654 44 C42 -7.9291 -18.0815 -0.2577 C.3 1 noname -0.0654 45 H1 -6.9367 2.4608 -1.7924 H 1 noname 0.0266 46 H2 -6.9245 2.9606 -0.0841 H 1 noname 0.0266 47 H3 -4.8111 3.6822 -2.1649 H 1 noname 0.0266 48 H4 -4.7989 4.1819 -0.4566 H 1 noname 0.0266 49 H5 -7.0014 4.8400 -2.4880 H 1 noname 0.0266 50 H6 -6.9892 5.3398 -0.7797 H 1 noname 0.0266 51 H7 -4.7464 1.3029 -1.4693 H 1 noname 0.0266 52 H8 -4.7342 1.8027 0.2390 H 1 noname 0.0266 53 H9 -9.1270 3.6186 -2.1155 H 1 noname 0.0266 54 H10 -9.1148 4.1184 -0.4072 H 1 noname 0.0266 55 H11 -2.6208 2.5243 -1.8418 H 1 noname 0.0266 56 H12 -2.6086 3.0241 -0.1335 H 1 noname 0.0266 57 H13 -9.1917 5.9978 -2.8111 H 1 noname 0.0267 58 H14 -9.1795 6.4976 -1.1028 H 1 noname 0.0267 59 H15 -2.5561 0.1451 -1.1462 H 1 noname 0.0267 60 H16 -2.5439 0.6449 0.5621 H 1 noname 0.0267 61 H17 -11.3173 4.7765 -2.4386 H 1 noname 0.0270 62 H18 -11.3051 5.2763 -0.7303 H 1 noname 0.0270 63 H19 0.1672 -7.1778 -0.6993 H 1 noname 0.0266 64 H20 1.5870 -7.5204 0.3181 H 1 noname 0.0266 65 H21 1.3716 -8.0626 -2.6780 H 1 noname 0.0266 66 H22 2.7914 -8.4052 -1.6606 H 1 noname 0.0266 67 H23 1.5319 -5.6406 -2.0861 H 1 noname 0.0266 68 H24 2.9517 -5.9832 -1.0687 H 1 noname 0.0266 69 H25 0.0069 -9.5999 -1.2912 H 1 noname 0.0267 70 H26 1.4267 -9.9425 -0.2738 H 1 noname 0.0267 71 H27 -0.4305 1.3665 -1.5187 H 1 noname 0.0290 72 H28 -0.4183 1.8662 0.1896 H 1 noname 0.0290 73 H29 0.3275 -4.7558 -0.1074 H 1 noname 0.0267 74 H30 1.7473 -5.0984 0.9100 H 1 noname 0.0267 75 H31 -11.3820 7.1557 -3.1342 H 1 noname 0.0309 76 H32 -11.3698 7.6555 -1.4259 H 1 noname 0.0309 77 H33 1.2113 -10.4847 -3.2699 H 1 noname 0.0270 78 H34 2.6311 -10.8273 -2.2525 H 1 noname 0.0270 79 H35 1.6921 -3.2185 -1.4942 H 1 noname 0.0272 80 H36 3.1119 -3.5611 -0.4768 H 1 noname 0.0272 81 H37 -0.3658 -1.0127 -0.8232 H 1 noname 0.0573 82 H38 -0.3536 -0.5130 0.8852 H 1 noname 0.0573 83 H39 -0.1534 -12.0219 -1.8831 H 1 noname 0.0309 84 H40 1.2664 -12.3645 -0.8657 H 1 noname 0.0309 85 H41 -13.4978 11.4964 -3.8360 H 1 noname 0.0267 86 H42 -12.0902 10.6541 -4.5269 H 1 noname 0.0267 87 H43 -14.7315 11.1799 -5.9635 H 1 noname 0.0266 88 H44 -13.3239 10.3376 -6.6545 H 1 noname 0.0266 89 H45 0.4877 -2.3337 0.4845 H 1 noname 0.0372 90 H46 1.9075 -2.6763 1.5019 H 1 noname 0.0372 91 H47 -14.8746 9.4594 -4.1575 H 1 noname 0.0270 92 H48 -13.4670 8.6170 -4.8484 H 1 noname 0.0270 93 H49 -2.3625 -14.7497 -0.3472 H 1 noname 0.0267 94 H50 -1.6663 -16.3875 -0.3133 H 1 noname 0.0267 95 H51 -3.9492 -15.4608 -2.1151 H 1 noname 0.0266 96 H52 -3.2529 -17.0986 -2.0812 H 1 noname 0.0266 97 H53 -1.7161 -14.5243 -2.7305 H 1 noname 0.0270 98 H54 -1.0198 -16.1620 -2.6966 H 1 noname 0.0270 99 H55 -13.3546 13.2170 -5.6420 H 1 noname 0.0266 100 H56 -11.9470 12.3746 -6.3329 H 1 noname 0.0266 101 H57 -4.5956 -15.6862 0.2681 H 1 noname 0.0266 102 H58 -3.8994 -17.3240 0.3021 H 1 noname 0.0266 103 H59 -13.6409 9.7759 -2.0300 H 1 noname 0.0309 104 H60 -12.2333 8.9335 -2.7209 H 1 noname 0.0309 105 H61 -13.4940 5.8532 -1.8107 H 1 noname 0.0572 106 H62 -0.1295 -13.8131 -0.9626 H 1 noname 0.0309 107 H63 0.5668 -15.4509 -0.9286 H 1 noname 0.0309 108 H64 -14.5883 12.9005 -7.7695 H 1 noname 0.0266 109 H65 -13.1807 12.0581 -8.4605 H 1 noname 0.0266 110 H66 -6.1822 -16.3974 -1.4998 H 1 noname 0.0266 111 H67 -5.4860 -18.0352 -1.4659 H 1 noname 0.0266 112 H68 -14.8742 7.6456 -2.3252 H 1 noname 0.0572 113 H69 1.9512 -12.8653 -3.5470 H 1 noname 0.0572 114 H70 1.2338 -15.0559 -3.2835 H 1 noname 0.0572 115 H71 -13.2115 14.9375 -7.4480 H 1 noname 0.0264 116 H72 -11.8039 14.0952 -8.1389 H 1 noname 0.0264 117 H73 -6.8287 -16.6228 0.8835 H 1 noname 0.0264 118 H74 -6.1324 -18.2606 0.9174 H 1 noname 0.0264 119 H75 -12.9234 15.5042 -9.8448 H 1 noname 0.0230 120 H76 -14.4452 14.6210 -9.5755 H 1 noname 0.0230 121 H77 -13.0376 13.7787 -10.2665 H 1 noname 0.0230 122 H78 -8.5864 -18.3437 0.5713 H 1 noname 0.0230 123 H79 -8.4153 -17.3339 -0.8844 H 1 noname 0.0230 124 H80 -7.7191 -18.9717 -0.8505 H 1 noname 0.0230 @BOND 1 1 21 1 2 1 39 1 3 2 39 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 15 1 27 10 59 1 28 10 60 1 29 11 18 1 30 11 61 1 31 11 62 1 32 12 13 1 33 12 14 1 34 12 63 1 35 12 64 1 36 13 16 1 37 13 65 1 38 13 66 1 39 14 17 1 40 14 67 1 41 14 68 1 42 15 21 1 43 15 71 1 44 15 72 1 45 16 19 1 46 16 69 1 47 16 70 1 48 17 20 1 49 17 73 1 50 17 74 1 51 18 33 1 52 18 75 1 53 18 76 1 54 19 22 1 55 19 77 1 56 19 78 1 57 20 25 1 58 20 79 1 59 20 80 1 60 21 81 1 61 21 82 1 62 22 38 1 63 22 83 1 64 22 84 1 65 23 24 1 66 23 26 1 67 23 85 1 68 23 86 1 69 24 30 1 70 24 87 1 71 24 88 1 72 25 39 1 73 25 89 1 74 25 90 1 75 26 31 1 76 26 91 1 77 26 92 1 78 27 28 1 79 27 29 1 80 27 93 1 81 27 94 1 82 28 32 1 83 28 95 1 84 28 96 1 85 29 34 1 86 29 97 1 87 29 98 1 88 30 35 1 89 30 99 1 90 30 100 1 91 31 37 1 92 31 103 1 93 31 104 1 94 32 36 1 95 32 101 1 96 32 102 1 97 33 37 2 98 33 105 1 99 34 40 1 100 34 106 1 101 34 107 1 102 35 41 1 103 35 108 1 104 35 109 1 105 36 42 1 106 36 110 1 107 36 111 1 108 37 112 1 109 38 40 2 110 38 113 1 111 40 114 1 112 41 43 1 113 41 115 1 114 41 116 1 115 42 44 1 116 42 117 1 117 42 118 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