@MOLECULE DB02001 44 47 1 SMALL USER_CHARGES @ATOM 1 S1 2.3990 -1.6274 -0.4279 S.3 1 noname -0.1007 2 C1 1.1661 -0.4089 -0.5827 C.2 1 noname 0.0029 3 C2 3.7970 -0.7786 0.1771 C.2 1 noname -0.0565 4 C3 0.3867 0.0649 0.5118 C.2 1 noname -0.0591 5 C4 1.0571 0.1638 -1.8746 C.2 1 noname -0.0297 6 C5 4.7890 -1.7129 0.5581 C.2 1 noname -0.0360 7 C6 3.9487 0.6461 0.2484 C.2 1 noname -0.0360 8 C7 0.4681 -0.3941 1.8547 C.2 1 noname 0.0449 9 C8 -0.5741 1.1116 0.2611 C.2 1 noname 0.0591 10 C9 0.1373 1.2123 -2.1009 C.2 1 noname -0.0260 11 C10 6.0240 -1.2179 1.0134 C.2 1 noname -0.0584 12 C11 5.2014 1.1450 0.6969 C.2 1 noname -0.0584 13 N1 -0.3646 0.1294 2.8030 N.2 1 noname -0.2620 14 N2 1.3589 -1.3376 2.1895 N.3 1 noname -0.1114 15 N3 -1.3835 1.5775 1.2553 N.2 1 noname -0.2702 16 C12 -0.6810 1.6762 -1.0394 C.2 1 noname -0.0060 17 C13 6.2416 0.2090 1.0655 C.2 1 noname -0.0271 18 C14 -1.2929 1.0939 2.5293 C.2 1 noname 0.0812 19 N4 7.4905 0.6844 1.4790 N.3 1 noname -0.1319 20 N5 -2.0998 1.5569 3.4937 N.3 1 noname -0.0795 21 C15 7.6451 1.5924 2.6229 C.3 1 noname 0.0267 22 C16 8.7261 0.1991 0.8612 C.3 1 noname 0.0267 23 C17 8.8668 1.2573 3.5678 C.3 1 noname 0.0599 24 C18 9.5785 -0.5602 1.9287 C.3 1 noname 0.0599 25 O1 9.4846 -0.0387 3.2921 O.3 1 noname -0.3786 26 H1 1.6791 -0.2011 -2.6920 H 1 noname 0.0634 27 H2 4.6065 -2.7861 0.5025 H 1 noname 0.0635 28 H3 3.1417 1.3246 -0.0281 H 1 noname 0.0635 29 H4 0.0593 1.6616 -3.0910 H 1 noname 0.0623 30 H5 6.7955 -1.9245 1.3190 H 1 noname 0.0639 31 H6 5.3607 2.2216 0.7568 H 1 noname 0.0639 32 H7 1.0586 -2.2936 2.3157 H 1 noname 0.1258 33 H8 2.3306 -1.0926 2.3157 H 1 noname 0.1258 34 H9 -1.3994 2.4747 -1.2249 H 1 noname 0.0645 35 H10 -1.7332 1.7315 4.4184 H 1 noname 0.1273 36 H11 -3.0748 1.7315 3.2958 H 1 noname 0.1273 37 H12 7.8478 2.5626 2.1694 H 1 noname 0.0458 38 H13 6.7375 1.4433 3.2079 H 1 noname 0.0458 39 H14 8.4136 -0.5230 0.1068 H 1 noname 0.0458 40 H15 9.2774 1.0918 0.5658 H 1 noname 0.0458 41 H16 9.6518 1.9823 3.3529 H 1 noname 0.0579 42 H17 8.4766 1.1608 4.5810 H 1 noname 0.0579 43 H18 9.1694 -1.5681 1.9996 H 1 noname 0.0579 44 H19 10.6244 -0.4144 1.6585 H 1 noname 0.0579 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 1 10 6 11 1 11 7 12 2 12 8 13 1 13 8 14 1 14 9 15 2 15 9 16 1 16 10 16 2 17 11 17 2 18 12 17 1 19 13 18 2 20 15 18 1 21 17 19 1 22 18 20 1 23 19 21 1 24 19 22 1 25 21 23 1 26 22 24 1 27 23 25 1 28 24 25 1 29 5 26 1 30 6 27 1 31 7 28 1 32 10 29 1 33 11 30 1 34 12 31 1 35 14 32 1 36 14 33 1 37 16 34 1 38 20 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 @SUBSTRUCTURE 1 noname 1