@MOLECULE 174633 80 85 1 SMALL USER_CHARGES @ATOM 1 O1 5.4236 1.1074 -3.5967 O.2 1 noname -0.2969 2 C1 5.3933 2.3554 -3.5329 C.2 1 noname 0.0919 3 C2 6.0032 3.1169 -4.5230 C.2 1 noname -0.0309 4 C3 4.7174 3.0132 -2.4184 C.3 1 noname 0.0248 5 C4 6.6467 2.4907 -5.5840 C.2 1 noname -0.0083 6 C5 5.9695 4.5047 -4.4520 C.2 1 noname -0.0083 7 C6 5.3904 2.5817 -1.0717 C.3 1 noname -0.0297 8 C7 3.1706 2.8627 -2.5851 C.3 1 noname -0.0297 9 C8 7.2565 3.2522 -6.5741 C.2 1 noname -0.0177 10 C9 6.5794 5.2662 -5.4421 C.2 1 noname -0.0177 11 C10 4.4851 1.7924 -0.0653 C.3 1 noname 0.0067 12 C11 2.4190 2.4830 -1.2757 C.3 1 noname 0.0067 13 C12 7.2229 4.6400 -6.5032 C.2 1 noname 0.0189 14 N1 3.1717 1.4627 -0.5832 N.3 1 noname -0.0578 15 O2 7.8151 5.3796 -7.4648 O.3 1 noname -0.2753 16 C13 2.6860 0.1903 -0.5522 C.2 1 noname 0.0951 17 C14 6.8802 5.6469 -8.4996 C.3 1 noname 0.0423 18 N2 2.1394 -0.3552 -1.6574 N.2 1 noname -0.2307 19 N3 2.7406 -0.5815 0.5541 N.2 1 noname -0.2373 20 C15 1.6738 -1.6285 -1.7126 C.2 1 noname 0.0512 21 C16 2.2521 -1.8498 0.5939 C.2 1 noname 0.0565 22 N4 1.2019 -2.0986 -2.9019 N.2 1 noname -0.2040 23 C17 1.7105 -2.4612 -0.5600 C.2 1 noname -0.0118 24 N5 2.2715 -2.3885 1.8115 N.3 1 noname -0.0853 25 C18 0.7458 -3.3840 -3.0512 C.2 1 noname 0.0301 26 C19 1.2167 -3.7979 -0.6893 C.2 1 noname -0.0135 27 C20 3.4198 -3.1692 2.2220 C.3 1 noname 0.0365 28 C21 1.2135 -1.8704 2.6452 C.3 1 noname 0.0284 29 C22 0.2907 -3.8203 -4.2900 C.2 1 noname -0.0382 30 C23 0.7387 -4.2674 -1.9422 C.2 1 noname -0.0099 31 C24 3.5881 -3.0404 3.7523 C.3 1 noname 0.0625 32 C25 4.6735 -2.6378 1.5244 C.3 1 noname -0.0469 33 C26 2.0008 -1.0895 3.7388 C.3 1 noname 0.0599 34 C27 0.8227 -3.2807 -5.4553 C.2 1 noname -0.0113 35 C28 -0.6965 -4.7961 -4.3635 C.2 1 noname -0.0221 36 O3 3.1299 -1.7931 4.3425 O.3 1 noname -0.3783 37 C29 0.3676 -3.7170 -6.6941 C.2 1 noname -0.0052 38 C30 -1.1516 -5.2323 -5.6023 C.2 1 noname -0.0188 39 C31 -0.6196 -4.6928 -6.7676 C.2 1 noname 0.0214 40 C32 0.9264 -3.1502 -7.9181 C.3 1 noname 0.0708 41 O4 -1.0616 -5.1165 -7.9708 O.3 1 noname -0.2736 42 O5 1.5219 -4.1833 -8.6891 O.3 1 noname -0.3914 43 C33 -2.1582 -4.3133 -8.3818 C.3 1 noname 0.0423 44 H1 4.8890 4.0881 -2.4753 H 1 noname 0.0387 45 H2 6.6730 1.4024 -5.6397 H 1 noname 0.0631 46 H3 5.4649 4.9958 -3.6200 H 1 noname 0.0631 47 H4 6.1803 1.8860 -1.3549 H 1 noname 0.0287 48 H5 5.6409 3.5132 -0.5640 H 1 noname 0.0287 49 H6 2.8036 3.8519 -2.8587 H 1 noname 0.0287 50 H7 3.0253 2.0210 -3.2623 H 1 noname 0.0287 51 H8 7.7611 2.7611 -7.4062 H 1 noname 0.0650 52 H9 6.5530 6.3545 -5.3865 H 1 noname 0.0650 53 H10 4.9575 0.8249 0.1042 H 1 noname 0.0436 54 H11 4.2832 2.4552 0.7762 H 1 noname 0.0436 55 H12 2.4259 3.3509 -0.6163 H 1 noname 0.0436 56 H13 1.4738 2.0146 -1.5503 H 1 noname 0.0436 57 H14 6.5113 4.7060 -8.9079 H 1 noname 0.0535 58 H15 6.0454 6.2199 -8.0960 H 1 noname 0.0535 59 H16 7.3662 6.2199 -9.2892 H 1 noname 0.0535 60 H17 1.2045 -4.4638 0.1736 H 1 noname 0.0632 61 H18 3.2242 -4.1983 1.9204 H 1 noname 0.0492 62 H19 0.6427 -1.1666 2.0393 H 1 noname 0.0459 63 H20 0.7154 -2.7263 3.1007 H 1 noname 0.0459 64 H21 0.3726 -5.2884 -2.0508 H 1 noname 0.0645 65 H22 2.9457 -3.7984 4.2004 H 1 noname 0.0582 66 H23 4.6603 -3.0493 3.9487 H 1 noname 0.0582 67 H24 5.4026 -2.3288 2.2734 H 1 noname 0.0247 68 H25 5.1029 -3.4225 0.9014 H 1 noname 0.0247 69 H26 4.4083 -1.7836 0.9014 H 1 noname 0.0247 70 H27 2.4576 -0.2332 3.2425 H 1 noname 0.0580 71 H28 1.3114 -0.9345 4.5687 H 1 noname 0.0580 72 H29 1.5968 -2.5155 -5.3977 H 1 noname 0.0634 73 H30 -1.1137 -5.2192 -3.4497 H 1 noname 0.0630 74 H31 -1.9257 -5.9975 -5.6599 H 1 noname 0.0650 75 H32 0.0927 -2.7699 -8.5083 H 1 noname 0.0615 76 H33 1.7360 -2.4820 -7.6248 H 1 noname 0.0615 77 H34 1.9016 -4.8419 -8.1028 H 1 noname 0.2105 78 H35 -2.6787 -3.9321 -7.5033 H 1 noname 0.0535 79 H36 -1.7929 -3.4777 -8.9788 H 1 noname 0.0535 80 H37 -2.8446 -4.9137 -8.9788 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 2 10 7 11 1 11 8 12 1 12 9 13 2 13 10 13 1 14 11 14 1 15 12 14 1 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 2 20 16 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 23 1 27 22 25 1 28 23 26 2 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 2 33 26 30 1 34 27 31 1 35 27 32 1 36 28 33 1 37 29 34 2 38 29 35 1 39 31 36 1 40 33 36 1 41 34 37 1 42 35 38 2 43 37 39 2 44 37 40 1 45 38 39 1 46 39 41 1 47 40 42 1 48 41 43 1 49 4 44 1 50 5 45 1 51 6 46 1 52 7 47 1 53 7 48 1 54 8 49 1 55 8 50 1 56 9 51 1 57 10 52 1 58 11 53 1 59 11 54 1 60 12 55 1 61 12 56 1 62 17 57 1 63 17 58 1 64 17 59 1 65 26 60 1 66 27 61 1 67 28 62 1 68 28 63 1 69 30 64 1 70 31 65 1 71 31 66 1 72 32 67 1 73 32 68 1 74 32 69 1 75 33 70 1 76 33 71 1 77 34 72 1 78 35 73 1 79 38 74 1 80 40 75 1 81 40 76 1 82 42 77 1 83 43 78 1 84 43 79 1 85 43 80 1 @SUBSTRUCTURE 1 noname 1