@MOLECULE 127453 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 6.7108 0.0090 1.6517 O.2 1 noname -0.2509 2 C1 5.4891 0.2726 1.6725 C.2 1 noname 0.1315 3 N1 4.8744 1.1264 0.8113 N.3 1 noname -0.0966 4 N2 4.6133 -0.2532 2.5512 N.3 1 noname -0.1028 5 C2 3.5717 1.1326 1.1598 C.2 1 noname 0.0661 6 C3 5.4606 1.8787 -0.2801 C.3 1 noname 0.0260 7 C4 3.4295 0.2917 2.2658 C.2 1 noname 0.0538 8 C5 4.8917 -1.1902 3.5673 C.3 1 noname 0.0008 9 C6 2.4463 1.7858 0.6238 C.2 1 noname 0.0549 10 C7 5.7119 3.3890 0.0851 C.3 1 noname -0.0239 11 C8 6.5623 1.1303 -1.1104 C.3 1 noname -0.0239 12 C9 2.1942 0.1239 2.9199 C.2 1 noname 0.0381 13 N3 2.4504 2.5229 -0.5120 N.2 1 noname -0.2147 14 C10 1.2069 1.6168 1.3131 C.2 1 noname 0.0291 15 C11 7.0392 3.9732 -0.4765 C.3 1 noname -0.0033 16 C12 7.9711 1.5476 -0.6134 C.3 1 noname -0.0033 17 N4 1.1411 0.8151 2.4148 N.2 1 noname -0.2294 18 C13 1.3045 3.1081 -1.0122 C.2 1 noname 0.0272 19 C14 0.0202 2.2225 0.8808 C.2 1 noname 0.0057 20 N5 8.2007 3.0252 -0.5010 N.3 1 noname -0.3165 21 C15 1.3734 3.8207 -2.2454 C.2 1 noname -0.0031 22 C16 0.0660 2.9837 -0.2955 C.2 1 noname 0.0001 23 C17 2.5555 4.5038 -2.6444 C.2 1 noname 0.0327 24 C18 0.2839 3.9108 -3.1719 C.2 1 noname 0.0327 25 N6 2.6105 5.1990 -3.8248 N.2 1 noname -0.2294 26 N7 0.3710 4.6225 -4.3374 N.2 1 noname -0.2294 27 C19 1.5301 5.2690 -4.6689 C.2 1 noname 0.0888 28 N8 1.6104 5.9662 -5.8104 N.3 1 noname -0.0796 29 H1 4.6164 1.8683 -0.9695 H 1 noname 0.0477 30 H2 4.7830 -2.1995 3.1705 H 1 noname 0.0404 31 H3 5.9121 -1.0477 3.9233 H 1 noname 0.0404 32 H4 4.1954 -1.0477 4.3937 H 1 noname 0.0404 33 H5 4.9165 3.9517 -0.4036 H 1 noname 0.0296 34 H6 5.8154 3.4217 1.1697 H 1 noname 0.0296 35 H7 6.4585 0.0680 -0.8897 H 1 noname 0.0296 36 H8 6.4794 1.4841 -2.1381 H 1 noname 0.0296 37 H9 2.0576 -0.5200 3.7887 H 1 noname 0.0857 38 H10 6.8495 4.2070 -1.5241 H 1 noname 0.0428 39 H11 7.3396 4.7627 0.2124 H 1 noname 0.0428 40 H12 8.0563 1.1736 0.4068 H 1 noname 0.0428 41 H13 8.6737 1.2134 -1.3768 H 1 noname 0.0428 42 H14 -0.9076 2.1056 1.4409 H 1 noname 0.0646 43 H15 9.1430 3.3838 -0.4414 H 1 noname 0.1222 44 H16 -0.8444 3.4697 -0.6463 H 1 noname 0.0646 45 H17 3.4512 4.4941 -2.0233 H 1 noname 0.0848 46 H18 -0.6647 3.4096 -2.9791 H 1 noname 0.0848 47 H19 0.7681 6.2289 -6.3020 H 1 noname 0.1273 48 H20 2.5132 6.2289 -6.1792 H 1 noname 0.1273 @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 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 6 29 1 34 8 30 1 35 8 31 1 36 8 32 1 37 10 33 1 38 10 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 16 41 1 46 19 42 1 47 20 43 1 48 22 44 1 49 23 45 1 50 24 46 1 51 28 47 1 52 28 48 1 @SUBSTRUCTURE 1 noname 1