@MOLECULE 125326 60 63 1 SMALL USER_CHARGES @ATOM 1 S1 7.0015 -0.3725 -5.1573 S 1 noname -0.0334 2 O1 8.5489 -0.0379 -5.0102 O.2 1 noname -0.1969 3 O2 6.7337 -1.8642 -4.6764 O.2 1 noname -0.1969 4 C1 6.0799 0.7213 -4.1842 C.2 1 noname 0.0079 5 C2 6.5117 -0.2007 -6.8808 C.3 1 noname 0.0505 6 C3 6.5825 1.0755 -2.8900 C.2 1 noname 0.0121 7 C4 4.8499 1.2317 -4.7079 C.2 1 noname 0.0121 8 C5 5.8324 1.9946 -2.0940 C.2 1 noname -0.0354 9 C6 4.1001 2.1339 -3.8956 C.2 1 noname -0.0354 10 C7 4.5988 2.5340 -2.5931 C.2 1 noname -0.0184 11 C8 3.9392 3.5665 -1.7164 C.3 1 noname 0.0486 12 C9 3.9522 4.9870 -2.2320 C.2 1 noname -0.0341 13 C10 2.5459 3.1144 -1.2023 C.3 1 noname -0.0542 14 C11 4.0390 6.1282 -1.4027 C.2 1 noname 0.0108 15 C12 3.9192 5.2711 -3.6067 C.2 1 noname -0.0030 16 N1 4.0656 7.3830 -1.9605 N.2 1 noname -0.2481 17 C13 3.9801 6.5448 -4.2538 C.2 1 noname 0.0104 18 C14 4.0341 7.6763 -3.3086 C.2 1 noname 0.0580 19 C15 3.9935 6.4110 -5.7093 C.2 1 noname 0.0827 20 N2 4.0672 9.1043 -3.3396 N.3 1 noname 0.0121 21 N3 3.9805 5.1757 -6.3539 N.2 1 noname -0.2173 22 N4 4.0286 7.5004 -6.5358 N.2 1 noname -0.2387 23 C16 4.0612 10.2300 -4.1726 C.2 1 noname -0.0101 24 C17 3.9949 5.0198 -7.7151 C.2 1 noname 0.0964 25 C18 4.0398 7.4050 -7.8940 C.2 1 noname 0.0686 26 C19 4.0944 11.5902 -3.6789 C.2 1 noname 0.0077 27 C20 4.0301 10.0835 -5.5864 C.2 1 noname -0.0265 28 N5 4.0233 6.1659 -8.4617 N.2 1 noname -0.2275 29 N6 3.9819 3.8074 -8.2855 N.3 1 noname -0.0771 30 C21 4.0688 8.6051 -8.7251 C.3 1 noname 0.0696 31 N7 4.1059 12.6549 -4.5761 N.2 1 noname -0.2277 32 C22 4.0456 11.1561 -6.5094 C.2 1 noname 0.0027 33 C23 4.0863 12.4618 -5.9475 C.2 1 noname 0.0326 34 O3 4.1062 13.5344 -6.7671 O.3 1 noname -0.2487 35 C24 5.4514 13.8748 -7.0685 C.3 1 noname 0.0440 36 H1 6.3860 -1.1890 -7.3231 H 1 noname 0.0430 37 H2 5.5702 0.3454 -6.9383 H 1 noname 0.0430 38 H3 7.2823 0.3454 -7.4249 H 1 noname 0.0430 39 H4 7.5166 0.6543 -2.5185 H 1 noname 0.0638 40 H5 4.4946 0.9416 -5.6967 H 1 noname 0.0638 41 H6 6.2000 2.2834 -1.1094 H 1 noname 0.0626 42 H7 3.1499 2.5160 -4.2687 H 1 noname 0.0626 43 H8 4.6296 3.6278 -0.8752 H 1 noname 0.0399 44 H9 2.5435 3.1136 -0.1123 H 1 noname 0.0240 45 H10 1.7832 3.8026 -1.5668 H 1 noname 0.0240 46 H11 2.3326 2.1095 -1.5668 H 1 noname 0.0240 47 H12 4.0860 6.0394 -0.3173 H 1 noname 0.0843 48 H13 3.8361 4.3955 -4.2505 H 1 noname 0.0635 49 H14 4.1132 9.4603 -2.3955 H 1 noname 0.1358 50 H15 4.1112 11.8168 -2.6129 H 1 noname 0.0857 51 H16 3.9916 9.0731 -5.9934 H 1 noname 0.0641 52 H17 3.1024 3.3598 -8.5005 H 1 noname 0.1273 53 H18 4.8516 3.3410 -8.5005 H 1 noname 0.1273 54 H19 4.0901 9.4885 -8.0870 H 1 noname 0.0312 55 H20 4.9587 8.5898 -9.3543 H 1 noname 0.0312 56 H21 3.1792 8.6328 -9.3543 H 1 noname 0.0312 57 H22 4.0274 10.9871 -7.5860 H 1 noname 0.0667 58 H23 6.0071 14.0154 -6.1414 H 1 noname 0.0535 59 H24 5.9082 13.0724 -7.6478 H 1 noname 0.0535 60 H25 5.4715 14.7979 -7.6478 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 11 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 7 40 1 44 8 41 1 45 9 42 1 46 11 43 1 47 13 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 15 48 1 52 20 49 1 53 26 50 1 54 27 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 60 32 57 1 61 35 58 1 62 35 59 1 63 35 60 1 @SUBSTRUCTURE 1 noname 1