@MOLECULE 125344 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 3.4354 -6.6801 -0.3125 O.3 1 noname -0.2487 2 C1 3.3983 -5.3459 -0.5149 C.2 1 noname 0.0327 3 C2 2.2714 -7.0844 0.3930 C.3 1 noname 0.0440 4 N1 3.9558 -4.5000 0.4344 N.2 1 noname -0.2277 5 C3 2.7963 -4.8448 -1.6816 C.2 1 noname 0.0028 6 C4 3.9619 -3.1110 0.3069 C.2 1 noname 0.0077 7 C5 2.8304 -3.4325 -1.7597 C.2 1 noname -0.0265 8 C6 3.3710 -2.5053 -0.8498 C.2 1 noname -0.0101 9 N2 3.2981 -1.1363 -1.1219 N.3 1 noname 0.0140 10 C7 2.8590 -0.1386 -2.0362 C.2 1 noname 0.0698 11 N3 3.2577 1.0248 -1.4130 N.2 1 noname -0.2404 12 C8 2.1688 -0.0289 -3.3272 C.2 1 noname 0.0187 13 C9 3.0693 2.2864 -1.8887 C.2 1 noname 0.0338 14 C10 1.6117 -1.0324 -4.2600 C.2 1 noname 0.0828 15 C11 1.9883 1.3134 -3.7964 C.2 1 noname 0.0197 16 C12 2.4130 2.4988 -3.1272 C.2 1 noname -0.0123 17 N4 0.9663 -0.8449 -5.4760 N.2 1 noname -0.2169 18 N5 1.7310 -2.3353 -3.9085 N.2 1 noname -0.2383 19 C13 2.1753 3.8193 -3.7002 C.2 1 noname 0.0162 20 C14 0.4935 -1.8948 -6.2477 C.2 1 noname 0.0965 21 C15 1.2968 -3.4185 -4.6054 C.2 1 noname 0.0687 22 N6 1.5203 3.9153 -4.9247 N.2 1 noname -0.2461 23 C16 2.5785 5.0561 -3.0762 C.2 1 noname -0.0178 24 N7 0.6743 -3.1682 -5.7852 N.2 1 noname -0.2271 25 N8 -0.1237 -1.6677 -7.4152 N.3 1 noname -0.0771 26 C17 1.4899 -4.7787 -4.1113 C.3 1 noname 0.0696 27 C18 1.2139 5.0703 -5.6085 C.2 1 noname -0.0011 28 C19 2.2854 6.2786 -3.7420 C.2 1 noname -0.0393 29 C20 1.6099 6.2892 -4.9960 C.2 1 noname -0.0314 30 H1 2.4559 -7.0204 1.4654 H 1 noname 0.0535 31 H2 1.4403 -6.4309 0.1277 H 1 noname 0.0535 32 H3 2.0243 -8.1124 0.1277 H 1 noname 0.0535 33 H4 2.3506 -5.4833 -2.4443 H 1 noname 0.0667 34 H5 4.4189 -2.5117 1.0944 H 1 noname 0.0857 35 H6 2.3747 -2.9960 -2.6484 H 1 noname 0.0641 36 H7 3.7452 -0.6830 -0.3379 H 1 noname 0.1358 37 H8 3.4391 3.1158 -1.2858 H 1 noname 0.0847 38 H9 1.4803 1.4450 -4.7517 H 1 noname 0.0639 39 H10 3.0962 5.0668 -2.1170 H 1 noname 0.0645 40 H11 -1.1296 -1.5821 -7.4464 H 1 noname 0.1273 41 H12 0.4170 -1.5821 -8.2640 H 1 noname 0.1273 42 H13 1.4890 -4.7729 -3.0213 H 1 noname 0.0312 43 H14 0.6812 -5.4145 -4.4718 H 1 noname 0.0312 44 H15 2.4435 -5.1644 -4.4718 H 1 noname 0.0312 45 H16 0.6951 5.0231 -6.5659 H 1 noname 0.0839 46 H17 2.5832 7.2219 -3.2841 H 1 noname 0.0623 47 H18 1.3945 7.2365 -5.4903 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 1 28 21 24 1 29 22 27 1 30 23 28 2 31 27 29 2 32 28 29 1 33 3 30 1 34 3 31 1 35 3 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 9 36 1 40 13 37 1 41 15 38 1 42 23 39 1 43 25 40 1 44 25 41 1 45 26 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 28 46 1 50 29 47 1 @SUBSTRUCTURE 1 noname 1