@MOLECULE 77 81 1 SMALL USER_CHARGES @ATOM 1 C1 -3.2819 11.7671 -5.5071 C.3 1 noname -0.0634 2 C2 -4.3836 12.4001 -6.3912 C.3 1 noname -0.0315 3 C3 -5.7968 11.7455 -6.2284 C.3 1 noname 0.0900 4 C4 -6.3197 11.9494 -4.8479 C.2 1 noname 0.1437 5 O1 -6.5365 13.1384 -4.5022 O.2 1 noname -0.2679 6 N1 -6.5481 10.8953 -3.9879 N.3 1 noname -0.1185 7 C5 -6.1914 9.6142 -4.3894 C.2 1 noname 0.0048 8 C6 -6.1372 8.5266 -3.4803 C.2 1 noname 0.0326 9 N2 -5.7889 7.2932 -3.8908 N.2 1 noname -0.2541 10 C7 -5.4819 7.0174 -5.1779 C.2 1 noname 0.0816 11 N3 -5.5037 8.0484 -6.0616 N.2 1 noname -0.2296 12 C8 -5.8431 9.3349 -5.7449 C.2 1 noname 0.0626 13 N4 -5.8170 10.3557 -6.7039 N.3 1 noname -0.0774 14 C9 -5.6854 10.1086 -8.1577 C.3 1 noname 0.0167 15 C10 -6.4270 11.1029 -9.0992 C.3 1 noname -0.0371 16 C11 -6.3827 10.4826 -10.5040 C.3 1 noname -0.0517 17 C12 -6.4180 8.9636 -10.2650 C.3 1 noname -0.0517 18 C13 -6.1848 8.7598 -8.7501 C.3 1 noname -0.0371 19 N5 -5.1233 5.7640 -5.5822 N.3 1 noname 0.0410 20 C14 -4.9247 4.6859 -4.7577 C.2 1 noname 0.0142 21 C15 -3.7855 3.8813 -4.9750 C.2 1 noname 0.0160 22 C16 -3.4258 2.8904 -4.0376 C.2 1 noname 0.0110 23 C17 -4.2070 2.6404 -2.8816 C.2 1 noname -0.0232 24 C18 -5.4231 3.3580 -2.7558 C.2 1 noname -0.0282 25 C19 -5.7768 4.3605 -3.6777 C.2 1 noname -0.0309 26 C20 -3.7802 1.7424 -1.8528 C.2 1 noname 0.0089 27 O2 -4.5076 1.5659 -0.8447 O.2 1 noname -0.2963 28 N6 -2.5648 1.1092 -1.8971 N.3 1 noname -0.0759 29 C21 -1.9669 0.3638 -0.8234 C.3 1 noname 0.0168 30 C22 -1.1216 1.3349 0.0506 C.3 1 noname -0.0244 31 C23 -0.3506 0.5746 1.1633 C.3 1 noname -0.0006 32 N7 0.4700 -0.5606 0.6353 N.3 1 noname -0.3061 33 C24 -0.3172 -1.5045 -0.2192 C.3 1 noname -0.0006 34 C25 -1.0805 -0.7914 -1.3704 C.3 1 noname -0.0244 35 C26 1.7992 -0.1688 0.0868 C.3 1 noname -0.0133 36 O3 -2.9757 4.1006 -6.0575 O.3 1 noname -0.2725 37 C27 -3.2838 3.2345 -7.1649 C.3 1 noname 0.0424 38 C28 -7.1368 11.1328 -2.6799 C.3 1 noname -0.0004 39 H1 -3.5323 11.9110 -4.4561 H 1 noname 0.0231 40 H2 -3.2123 10.7007 -5.7214 H 1 noname 0.0231 41 H3 -2.3255 12.2440 -5.7214 H 1 noname 0.0231 42 H4 -4.4864 13.4264 -6.0386 H 1 noname 0.0285 43 H5 -4.0798 12.2052 -7.4197 H 1 noname 0.0285 44 H6 -6.5488 12.2046 -6.8701 H 1 noname 0.0568 45 H7 -6.3729 8.6435 -2.4226 H 1 noname 0.0858 46 H8 -4.6006 10.1935 -8.0944 H 1 noname 0.0471 47 H9 -7.4724 11.1318 -8.7920 H 1 noname 0.0282 48 H10 -5.8436 12.0229 -9.1340 H 1 noname 0.0282 49 H11 -7.3026 10.7600 -11.0186 H 1 noname 0.0267 50 H12 -5.4164 10.7277 -10.9448 H 1 noname 0.0267 51 H13 -7.4280 8.6217 -10.4911 H 1 noname 0.0267 52 H14 -5.5660 8.5314 -10.7899 H 1 noname 0.0267 53 H15 -7.1567 8.5513 -8.3030 H 1 noname 0.0282 54 H16 -5.3717 8.0413 -8.6464 H 1 noname 0.0282 55 H17 -4.9942 5.6226 -6.5738 H 1 noname 0.1374 56 H18 -2.5232 2.3043 -4.2105 H 1 noname 0.0658 57 H19 -6.1011 3.1341 -1.9322 H 1 noname 0.0631 58 H20 -6.7210 4.8908 -3.5539 H 1 noname 0.0640 59 H21 -2.0783 1.1975 -2.7778 H 1 noname 0.1316 60 H22 -2.8082 -0.0527 -0.2694 H 1 noname 0.0470 61 H23 -0.3657 1.7624 -0.6081 H 1 noname 0.0295 62 H24 -1.8314 1.9863 0.5606 H 1 noname 0.0295 63 H25 0.3679 1.2785 1.5834 H 1 noname 0.0431 64 H26 -1.1011 0.1135 1.8054 H 1 noname 0.0431 65 H27 0.4229 -2.1529 -0.6882 H 1 noname 0.0431 66 H28 -1.0727 -1.9289 0.4421 H 1 noname 0.0431 67 H29 -0.3226 -0.3267 -2.0011 H 1 noname 0.0295 68 H30 -1.7621 -1.5302 -1.7920 H 1 noname 0.0295 69 H31 2.4860 0.0337 0.9086 H 1 noname 0.0394 70 H32 2.1935 -0.9804 -0.5247 H 1 noname 0.0394 71 H33 1.6902 0.7269 -0.5247 H 1 noname 0.0394 72 H34 -3.1958 2.1951 -6.8487 H 1 noname 0.0535 73 H35 -4.3018 3.4262 -7.5039 H 1 noname 0.0535 74 H36 -2.5870 3.4262 -7.9809 H 1 noname 0.0535 75 H37 -7.3529 10.1783 -2.2000 H 1 noname 0.0403 76 H38 -6.4380 11.6991 -2.0643 H 1 noname 0.0403 77 H39 -8.0611 11.6991 -2.7949 H 1 noname 0.0403 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 9 10 2 10 10 11 1 11 11 12 2 12 7 12 1 13 12 13 1 14 3 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 14 18 1 21 10 19 1 22 19 20 1 23 20 21 2 24 21 22 1 25 22 23 2 26 23 24 1 27 24 25 2 28 20 25 1 29 23 26 1 30 26 27 2 31 26 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 33 34 1 38 29 34 1 39 32 35 1 40 21 36 1 41 36 37 1 42 6 38 1 43 1 39 1 44 1 40 1 45 1 41 1 46 2 42 1 47 2 43 1 48 3 44 1 49 8 45 1 50 14 46 1 51 15 47 1 52 15 48 1 53 16 49 1 54 16 50 1 55 17 51 1 56 17 52 1 57 18 53 1 58 18 54 1 59 19 55 1 60 22 56 1 61 24 57 1 62 25 58 1 63 28 59 1 64 29 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 35 69 1 74 35 70 1 75 35 71 1 76 37 72 1 77 37 73 1 78 37 74 1 79 38 75 1 80 38 76 1 81 38 77 1 @SUBSTRUCTURE 1 noname 1