@MOLECULE 109374152 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.9528 2.7265 -1.1583 O.2 1 noname -0.2617 2 O2 -1.8376 0.0138 -0.9942 O.2 1 noname -0.2617 3 N1 0.2607 0.0087 0.2658 N.3 1 noname -0.0925 4 N2 1.4130 0.4768 -0.3842 N.3 1 noname -0.0925 5 C1 -0.3847 2.0227 -0.6766 C.3 1 noname 0.1099 6 C2 -0.7198 2.7811 0.6092 C.3 1 noname -0.0335 7 C3 1.1275 1.8619 -0.7925 C.2 1 noname 0.1629 8 C4 -0.8186 0.5759 -0.5380 C.2 1 noname 0.1629 9 C5 -2.2368 2.9425 0.7255 C.3 1 noname -0.0523 10 C6 -2.5719 3.7009 2.0114 C.3 1 noname -0.0561 11 C7 2.5490 -0.2029 -0.5920 C.2 1 noname -0.0116 12 C8 0.1725 -0.7671 1.3548 C.2 1 noname -0.0116 13 C9 -4.0890 3.8623 2.1277 C.3 1 noname -0.0654 14 C10 -1.0744 -1.1273 1.8525 C.2 1 noname -0.0236 15 C11 2.5146 -1.5842 -0.7433 C.2 1 noname -0.0236 16 C12 1.3279 -1.2117 1.9868 C.2 1 noname -0.0236 17 C13 3.7617 0.4734 -0.6563 C.2 1 noname -0.0236 18 C14 -1.1658 -1.9320 2.9822 C.2 1 noname -0.0507 19 C15 3.6930 -2.2893 -0.9589 C.2 1 noname -0.0507 20 C16 1.2365 -2.0165 3.1165 C.2 1 noname -0.0507 21 C17 4.9400 -0.2317 -0.8719 C.2 1 noname -0.0507 22 C18 4.9057 -1.6130 -1.0232 C.2 1 noname -0.0546 23 C19 -0.0104 -2.3766 3.6142 C.2 1 noname -0.0546 24 H1 -0.8947 2.5680 -1.4707 H 1 noname 0.0495 25 H2 -0.3469 2.2229 1.4680 H 1 noname 0.0279 26 H3 -0.2507 3.7647 0.5837 H 1 noname 0.0279 27 H4 -2.7059 1.9589 0.7511 H 1 noname 0.0267 28 H5 -2.6097 3.5007 -0.1332 H 1 noname 0.0267 29 H6 -2.1991 3.1427 2.8701 H 1 noname 0.0264 30 H7 -2.1028 4.6844 1.9859 H 1 noname 0.0264 31 H8 -4.3277 4.4026 3.0438 H 1 noname 0.0230 32 H9 -4.5581 2.8787 2.1532 H 1 noname 0.0230 33 H10 -4.4619 4.4205 1.2689 H 1 noname 0.0230 34 H11 -1.9223 -0.8010 1.3887 H 1 noname 0.0639 35 H12 1.6247 -2.0804 -0.6962 H 1 noname 0.0639 36 H13 2.2429 -0.9474 1.6217 H 1 noname 0.0639 37 H14 3.7869 1.4870 -0.5452 H 1 noname 0.0639 38 H15 -2.0808 -2.1963 3.3473 H 1 noname 0.0623 39 H16 3.6678 -3.3029 -1.0700 H 1 noname 0.0623 40 H17 2.0843 -2.3427 3.5803 H 1 noname 0.0623 41 H18 5.8299 0.2646 -0.9190 H 1 noname 0.0623 42 H19 -0.0775 -2.9671 4.4431 H 1 noname 0.0622 43 H20 5.7704 -2.1304 -1.1814 H 1 noname 0.0622 @BOND 1 1 7 2 2 2 8 2 3 3 4 1 4 3 8 1 5 3 12 1 6 4 7 1 7 4 11 1 8 5 6 1 9 5 7 1 10 5 8 1 11 5 24 1 12 6 9 1 13 6 25 1 14 6 26 1 15 9 10 1 16 9 27 1 17 9 28 1 18 10 13 1 19 10 29 1 20 10 30 1 21 11 15 2 22 11 17 1 23 12 14 2 24 12 16 1 25 13 31 1 26 13 32 1 27 13 33 1 28 14 18 1 29 14 34 1 30 15 19 1 31 15 35 1 32 16 20 2 33 16 36 1 34 17 21 2 35 17 37 1 36 18 23 2 37 18 38 1 38 19 22 2 39 19 39 1 40 20 23 1 41 20 40 1 42 21 22 1 43 21 41 1 44 22 43 1 45 23 42 1 @SUBSTRUCTURE 1 noname 1