@MOLECULE 50362904 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.9228 -0.3327 -0.5481 O.2 1 noname -0.2496 2 C1 1.0901 0.5557 -0.8306 C.2 1 noname 0.1396 3 N1 0.3997 0.5977 -1.9892 N.3 1 noname -0.0757 4 N2 0.7788 1.5830 -0.0110 N.3 1 noname -0.0856 5 C2 -0.3730 1.6901 -1.9065 C.2 1 noname 0.0949 6 C3 0.4752 -0.3153 -3.0611 C.3 1 noname 0.0414 7 C4 -0.1680 2.2765 -0.6536 C.2 1 noname 0.0836 8 N3 -1.2802 2.2404 -2.7701 N.2 1 noname -0.2013 9 C5 -0.5010 -1.3824 -2.8612 C.2 1 noname -0.0186 10 N4 -0.9135 3.3717 -0.2951 N.2 1 noname -0.2044 11 C6 -2.0196 3.3478 -2.4367 C.2 1 noname 0.0499 12 C7 -1.5017 -1.5942 -3.8024 C.2 1 noname 0.0080 13 C8 -0.4297 -2.1865 -1.7296 C.2 1 noname -0.0433 14 C9 -1.8420 3.9248 -1.1404 C.2 1 noname 0.0366 15 C10 -2.9220 3.8968 -3.3402 C.2 1 noname -0.0409 16 O2 -1.5709 -0.8132 -4.9014 O.3 1 noname -0.2753 17 C11 -2.4310 -2.6101 -3.6120 C.2 1 noname -0.0288 18 C12 -1.3590 -3.2024 -1.5392 C.2 1 noname -0.0705 19 C13 -2.6877 3.7932 -4.7064 C.2 1 noname -0.0207 20 C14 -4.0586 4.5496 -2.8776 C.2 1 noname -0.0207 21 C15 -0.7979 -1.3917 -5.9426 C.3 1 noname 0.0423 22 C16 -2.3597 -3.4143 -2.4804 C.2 1 noname -0.0516 23 C17 -3.5901 4.3422 -5.6100 C.2 1 noname -0.0231 24 C18 -4.9610 5.0986 -3.7811 C.2 1 noname -0.0231 25 C19 -4.7267 4.9949 -5.1473 C.2 1 noname 0.0104 26 O3 -5.6031 5.5282 -6.0248 O.3 1 noname -0.2848 27 H1 1.1729 1.7899 0.8957 H 1 noname 0.1401 28 H2 0.1759 0.2370 -3.9519 H 1 noname 0.0492 29 H3 1.4661 -0.7661 -3.0067 H 1 noname 0.0492 30 H4 0.3551 -2.0203 -0.9915 H 1 noname 0.0626 31 H5 -2.4145 4.7863 -0.7967 H 1 noname 0.0863 32 H6 -3.2157 -2.7763 -4.3500 H 1 noname 0.0650 33 H7 -1.3031 -3.8330 -0.6519 H 1 noname 0.0622 34 H8 -1.7964 3.2813 -5.0692 H 1 noname 0.0630 35 H9 -4.2423 4.6309 -1.8063 H 1 noname 0.0630 36 H10 -0.8496 -2.4782 -5.8729 H 1 noname 0.0535 37 H11 -1.1899 -1.0705 -6.9076 H 1 noname 0.0535 38 H12 0.2393 -1.0705 -5.8465 H 1 noname 0.0535 39 H13 -3.0885 -4.2109 -2.3312 H 1 noname 0.0623 40 H14 -3.4063 4.2609 -6.6813 H 1 noname 0.0650 41 H15 -5.8523 5.6105 -3.4183 H 1 noname 0.0650 42 H16 -6.3135 5.9604 -5.5450 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 12 17 1 19 13 18 2 20 15 19 2 21 15 20 1 22 16 21 1 23 17 22 2 24 18 22 1 25 19 23 1 26 20 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 4 27 1 31 6 28 1 32 6 29 1 33 13 30 1 34 14 31 1 35 17 32 1 36 18 33 1 37 19 34 1 38 20 35 1 39 21 36 1 40 21 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1