@MOLECULE 118984383 143 142 1 SMALL USER_CHARGES @ATOM 1 O1 10.4710 -1.3613 2.3232 O.3 1 noname -0.2012 2 O2 6.8591 -1.9545 2.1855 O.3 1 noname -0.2051 3 O3 12.3989 -2.1031 1.5619 O.2 1 noname -0.2537 4 O4 4.6923 -2.5016 2.1188 O.2 1 noname -0.2540 5 O5 9.6812 1.0354 3.5171 O.3 1 noname -0.1957 6 O6 7.5075 3.4239 4.6518 O.3 1 noname -0.1956 7 O7 10.2358 2.7725 4.7562 O.2 1 noname -0.2419 8 O8 6.0476 3.1836 2.3915 O.3 1 noname -0.1956 9 O9 9.1167 1.8088 0.8797 O.3 1 noname -0.2095 10 O10 7.3840 2.8784 0.0324 O.2 1 noname -0.2438 11 O11 6.9469 4.6347 6.4326 O.2 1 noname -0.2542 12 O12 3.8671 3.5871 2.5226 O.2 1 noname -0.2542 13 C1 5.7201 -8.3011 7.9730 C.3 1 noname -0.0533 14 C2 5.7009 -9.3733 9.0588 C.3 1 noname -0.0533 15 C3 3.6671 -1.6312 -8.2535 C.3 1 noname -0.0533 16 C4 3.8874 -2.2592 -9.6352 C.3 1 noname -0.0533 17 C5 7.1614 -8.0832 7.5038 C.3 1 noname -0.0533 18 C6 4.2632 -9.6057 9.5288 C.3 1 noname -0.0533 19 C7 4.3774 -2.4810 -7.1926 C.3 1 noname -0.0533 20 C8 3.1770 -1.4085 -10.6953 C.3 1 noname -0.0533 21 C9 7.1772 -7.0066 6.4153 C.3 1 noname -0.0533 22 C10 4.2756 -10.7490 10.5942 C.3 1 noname -0.0533 23 C11 4.1581 -1.8533 -5.8102 C.3 1 noname -0.0533 24 C12 3.3974 -2.0365 -12.0771 C.3 1 noname -0.0533 25 C13 8.6260 -6.7965 5.9429 C.3 1 noname -0.0533 26 C14 2.8052 -10.9173 11.0975 C.3 1 noname -0.0533 27 C15 4.8677 -2.7023 -4.7452 C.3 1 noname -0.0533 28 C16 2.6871 -1.1860 -13.1378 C.3 1 noname -0.0533 29 C17 8.6664 -5.7477 4.8430 C.3 1 noname -0.0533 30 C18 2.7879 -11.9907 12.1898 C.3 1 noname -0.0533 31 C19 2.9061 -1.8124 -14.5216 C.3 1 noname -0.0533 32 C20 4.6432 -2.0789 -3.3602 C.3 1 noname -0.0533 33 C21 10.1177 -5.5336 4.3320 C.3 1 noname -0.0528 34 C22 1.3549 -12.2264 12.6679 C.3 1 noname -0.0533 35 C23 2.1954 -0.9622 -15.5861 C.3 1 noname -0.0533 36 C24 5.3455 -2.9180 -2.2793 C.3 1 noname -0.0528 37 C25 10.1212 -4.4580 3.2295 C.3 1 noname -0.0439 38 C26 1.3372 -13.3100 13.7576 C.3 1 noname -0.0535 39 C27 2.4098 -1.5829 -16.9769 C.3 1 noname -0.0535 40 C28 5.1470 -2.2842 -0.8884 C.3 1 noname -0.0439 41 C29 11.4433 -3.7134 2.9410 C.3 1 noname 0.0337 42 C30 -0.1033 -13.5537 14.2489 C.3 1 noname -0.0561 43 C31 1.7028 -0.7424 -18.0602 C.3 1 noname -0.0561 44 C32 5.8825 -3.1173 0.1851 C.3 1 noname 0.0337 45 C33 -0.1248 -14.6368 15.3411 C.3 1 noname -0.0654 46 C34 1.9188 -1.3655 -19.4503 C.3 1 noname -0.0654 47 C35 11.3918 -2.3972 2.2442 C.2 1 noname 0.1422 48 C36 5.7935 -2.4882 1.5214 C.2 1 noname 0.1407 49 C37 9.1030 -1.2231 2.8167 C.3 1 noname 0.1151 50 C38 8.0807 -1.4150 1.6584 C.3 1 noname 0.0856 51 C39 8.8915 -0.0954 3.8589 C.3 1 noname 0.0857 52 C40 9.4234 2.2777 3.9543 C.2 1 noname 0.1579 53 C41 8.2432 3.0665 3.4844 C.3 1 noname 0.1888 54 C42 7.3011 2.4744 2.3812 C.3 1 noname 0.1886 55 C43 7.9083 2.3920 1.0467 C.2 1 noname 0.1520 56 C44 7.7315 4.5031 5.4659 C.2 1 noname 0.1430 57 C45 4.7820 2.7358 2.6651 C.2 1 noname 0.1430 58 C46 8.8050 5.4814 5.2774 C.3 1 noname 0.0221 59 C47 4.3765 1.3828 3.0860 C.3 1 noname 0.0221 60 H1 5.1010 -8.6200 7.1294 H 1 noname 0.0266 61 H2 5.3140 -7.3647 8.3708 H 1 noname 0.0266 62 H3 6.1006 -10.3118 8.6615 H 1 noname 0.0266 63 H4 6.3206 -9.0631 9.9086 H 1 noname 0.0266 64 H5 2.5957 -1.5856 -8.0353 H 1 noname 0.0266 65 H6 4.0685 -0.6133 -8.2424 H 1 noname 0.0266 66 H7 3.4854 -3.2769 -9.6479 H 1 noname 0.0266 67 H8 4.9585 -2.3046 -9.8548 H 1 noname 0.0266 68 H9 7.5679 -9.0172 7.1033 H 1 noname 0.0266 69 H10 7.7833 -7.7660 8.3459 H 1 noname 0.0266 70 H11 3.6299 -9.8884 8.6787 H 1 noname 0.0266 71 H12 3.8562 -8.6827 9.9603 H 1 noname 0.0266 72 H13 3.9755 -3.4986 -7.2054 H 1 noname 0.0266 73 H14 5.4482 -2.5270 -7.4129 H 1 noname 0.0266 74 H15 2.1058 -1.3630 -10.4761 H 1 noname 0.0266 75 H16 3.5789 -0.3907 -10.6831 H 1 noname 0.0266 76 H17 6.5550 -7.3201 5.5711 H 1 noname 0.0266 77 H18 6.7720 -6.0698 6.8129 H 1 noname 0.0266 78 H19 4.8213 -11.7263 10.2834 H 1 noname 0.0266 79 H20 4.8605 -10.3883 11.4384 H 1 noname 0.0266 80 H21 3.0869 -1.8077 -5.5921 H 1 noname 0.0266 81 H22 4.5586 -0.8349 -5.7994 H 1 noname 0.0266 82 H23 2.9957 -3.0544 -12.0885 H 1 noname 0.0266 83 H24 4.4687 -2.0821 -12.2954 H 1 noname 0.0266 84 H25 9.0313 -7.7343 5.5498 H 1 noname 0.0266 85 H26 9.2450 -6.4676 6.7873 H 1 noname 0.0266 86 H27 2.1548 -11.2149 10.2657 H 1 noname 0.0266 87 H28 2.4269 -9.9684 11.4976 H 1 noname 0.0266 88 H29 4.4679 -3.7207 -4.7597 H 1 noname 0.0266 89 H30 5.9397 -2.7452 -4.9636 H 1 noname 0.0266 90 H31 1.6163 -1.1404 -12.9172 H 1 noname 0.0266 91 H32 3.0890 -0.1684 -13.1240 H 1 noname 0.0266 92 H33 8.0166 -6.0404 4.0105 H 1 noname 0.0266 93 H34 8.2548 -4.8120 5.2641 H 1 noname 0.0266 94 H35 3.2015 -12.9173 11.7791 H 1 noname 0.0266 95 H36 3.4202 -11.6705 13.0265 H 1 noname 0.0266 96 H37 2.5057 -2.8307 -14.5311 H 1 noname 0.0266 97 H38 3.9778 -1.8591 -14.7379 H 1 noname 0.0266 98 H39 3.5719 -2.0365 -3.1442 H 1 noname 0.0266 99 H40 5.0451 -1.0615 -3.3533 H 1 noname 0.0266 100 H41 10.5411 -6.4553 3.9448 H 1 noname 0.0267 101 H42 10.7192 -5.1811 5.1638 H 1 noname 0.0267 102 H43 0.7369 -12.5433 11.8230 H 1 noname 0.0266 103 H44 0.9453 -11.2929 13.0682 H 1 noname 0.0266 104 H45 1.1255 -0.9166 -15.3625 H 1 noname 0.0266 105 H46 2.5976 0.0551 -15.5693 H 1 noname 0.0266 106 H47 4.9392 -3.9337 -2.2852 H 1 noname 0.0267 107 H48 6.4129 -2.9721 -2.5133 H 1 noname 0.0267 108 H49 9.6372 -4.8168 2.2984 H 1 noname 0.0272 109 H50 9.4701 -3.7802 3.6835 H 1 noname 0.0272 110 H51 1.7536 -14.2378 13.3518 H 1 noname 0.0266 111 H52 1.9664 -12.9914 14.5943 H 1 noname 0.0266 112 H53 2.0129 -2.6028 -16.9802 H 1 noname 0.0266 113 H54 3.4828 -1.6327 -17.1867 H 1 noname 0.0266 114 H55 4.0779 -2.2376 -0.6590 H 1 noname 0.0272 115 H56 5.5375 -1.2620 -0.9034 H 1 noname 0.0272 116 H57 12.0324 -4.4068 2.3468 H 1 noname 0.0372 117 H58 11.9660 -3.5525 3.8778 H 1 noname 0.0372 118 H59 -0.7308 -13.8704 13.4102 H 1 noname 0.0264 119 H60 -0.5180 -12.6242 14.6504 H 1 noname 0.0264 120 H61 0.6317 -0.6922 -17.8453 H 1 noname 0.0264 121 H62 2.0997 0.2767 -18.0515 H 1 noname 0.0264 122 H63 5.4483 -4.1182 0.2324 H 1 noname 0.0372 123 H64 6.9221 -3.2490 -0.1128 H 1 noname 0.0372 124 H65 -1.1483 -14.7971 15.6780 H 1 noname 0.0230 125 H66 0.2712 -15.5740 14.9455 H 1 noname 0.0230 126 H67 0.4850 -14.3227 16.1904 H 1 noname 0.0230 127 H68 1.4148 -0.7619 -20.2030 H 1 noname 0.0230 128 H69 1.5115 -2.3778 -19.4732 H 1 noname 0.0230 129 H70 2.9851 -1.4052 -19.6802 H 1 noname 0.0230 130 H71 8.8496 -2.0009 3.4617 H 1 noname 0.0659 131 H72 8.5239 -2.1207 0.9559 H 1 noname 0.0601 132 H73 7.8581 -0.4943 1.1350 H 1 noname 0.0601 133 H74 9.1782 -0.4000 4.8725 H 1 noname 0.0601 134 H75 7.8334 0.1182 3.8980 H 1 noname 0.0601 135 H76 8.6391 3.9639 3.0106 H 1 noname 0.0754 136 H77 7.0364 1.4496 2.5568 H 1 noname 0.0754 137 H78 9.4296 5.5246 6.1798 H 1 noname 0.0336 138 H79 9.4734 5.2774 4.4489 H 1 noname 0.0336 139 H80 8.3655 6.4685 5.0948 H 1 noname 0.0336 140 H81 9.4706 1.5804 0.0110 H 1 noname 0.2214 141 H82 5.2052 0.6848 3.2247 H 1 noname 0.0336 142 H83 3.6732 0.9724 2.3614 H 1 noname 0.0336 143 H84 3.7902 1.4773 3.9999 H 1 noname 0.0336 @BOND 1 1 47 1 2 1 49 1 3 2 48 1 4 2 50 1 5 3 47 2 6 4 48 2 7 5 51 1 8 5 52 1 9 53 6 1 10 6 56 1 11 7 52 2 12 54 8 1 13 8 57 1 14 9 55 1 15 9 140 1 16 10 55 2 17 11 56 2 18 12 57 2 19 13 14 1 20 13 17 1 21 13 60 1 22 13 61 1 23 14 18 1 24 14 62 1 25 14 63 1 26 15 16 1 27 15 19 1 28 15 64 1 29 15 65 1 30 16 20 1 31 16 66 1 32 16 67 1 33 17 21 1 34 17 68 1 35 17 69 1 36 18 22 1 37 18 70 1 38 18 71 1 39 19 23 1 40 19 72 1 41 19 73 1 42 20 24 1 43 20 74 1 44 20 75 1 45 21 25 1 46 21 76 1 47 21 77 1 48 22 26 1 49 22 78 1 50 22 79 1 51 23 27 1 52 23 80 1 53 23 81 1 54 24 28 1 55 24 82 1 56 24 83 1 57 25 29 1 58 25 84 1 59 25 85 1 60 26 30 1 61 26 86 1 62 26 87 1 63 27 32 1 64 27 88 1 65 27 89 1 66 28 31 1 67 28 90 1 68 28 91 1 69 29 33 1 70 29 92 1 71 29 93 1 72 30 34 1 73 30 94 1 74 30 95 1 75 31 35 1 76 31 96 1 77 31 97 1 78 32 36 1 79 32 98 1 80 32 99 1 81 33 37 1 82 33 100 1 83 33 101 1 84 34 38 1 85 34 102 1 86 34 103 1 87 35 39 1 88 35 104 1 89 35 105 1 90 36 40 1 91 36 106 1 92 36 107 1 93 37 41 1 94 37 108 1 95 37 109 1 96 38 42 1 97 38 110 1 98 38 111 1 99 39 43 1 100 39 112 1 101 39 113 1 102 40 44 1 103 40 114 1 104 40 115 1 105 41 47 1 106 41 116 1 107 41 117 1 108 42 45 1 109 42 118 1 110 42 119 1 111 43 46 1 112 43 120 1 113 43 121 1 114 44 48 1 115 44 122 1 116 44 123 1 117 45 124 1 118 45 125 1 119 45 126 1 120 46 127 1 121 46 128 1 122 46 129 1 123 49 50 1 124 49 51 1 125 49 130 1 126 50 131 1 127 50 132 1 128 51 133 1 129 51 134 1 130 52 53 1 131 53 54 1 132 53 135 1 133 54 55 1 134 54 136 1 135 56 58 1 136 57 59 1 137 58 137 1 138 58 138 1 139 58 139 1 140 59 141 1 141 59 142 1 142 59 143 1 @SUBSTRUCTURE 1 noname 1