@MOLECULE 125288 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 6.9374 0.6775 -7.5969 O.3 1 noname -0.2487 2 C1 5.9859 0.0565 -6.8678 C.2 1 noname 0.0324 3 C2 6.7052 0.4411 -8.9777 C.3 1 noname 0.0440 4 N1 6.1870 -1.2437 -6.4442 N.2 1 noname -0.2277 5 C3 4.7809 0.7483 -6.5411 C.2 1 noname 0.0027 6 C4 5.2654 -1.9658 -5.7044 C.2 1 noname 0.0075 7 C5 3.8201 0.0349 -5.7850 C.2 1 noname -0.0267 8 C6 4.0273 -1.3262 -5.3599 C.2 1 noname -0.0102 9 N2 3.1024 -2.0536 -4.6529 N.3 1 noname 0.0061 10 C7 1.9469 -1.4913 -4.1803 C.2 1 noname 0.0210 11 N3 0.8827 -1.5212 -5.0424 N.2 1 noname -0.2519 12 C8 1.9679 -0.6584 -3.0223 C.2 1 noname 0.0007 13 C9 -0.2064 -0.7130 -4.8758 C.2 1 noname -0.0021 14 C10 3.0660 -0.4947 -2.1168 C.2 1 noname 0.0643 15 C11 0.8172 0.1220 -2.8307 C.2 1 noname -0.0185 16 C12 -0.2387 0.1863 -3.7688 C.2 1 noname -0.0176 17 N4 3.9232 -1.5469 -1.9074 N.2 1 noname -0.2499 18 C13 3.3444 0.7108 -1.4058 C.2 1 noname 0.0375 19 N5 -1.1820 1.1618 -3.5616 N.3 1 noname -0.1265 20 C14 4.9754 -1.5244 -1.0339 C.2 1 noname 0.0551 21 N6 2.7867 1.9323 -1.3755 N.2 1 noname -0.2203 22 C15 4.4011 0.7118 -0.5041 C.2 1 noname 0.1149 23 C16 -1.3221 2.3157 -4.4040 C.3 1 noname 0.0377 24 C17 -2.0942 1.1172 -2.4475 C.3 1 noname 0.0036 25 N7 5.1907 -0.3828 -0.3166 N.2 1 noname -0.2290 26 C18 5.8432 -2.6874 -0.8732 C.3 1 noname 0.0663 27 C19 3.4568 2.6479 -0.4502 C.2 1 noname -0.0476 28 N8 4.4470 1.9086 0.0915 N.3 1 noname 0.0020 29 C20 -2.6007 2.9846 -3.8851 C.3 1 noname -0.0337 30 C21 -0.1190 3.2940 -4.3749 C.3 1 noname 0.0591 31 C22 -2.8117 2.4683 -2.4579 C.3 1 noname -0.0384 32 O2 1.0530 2.6158 -4.8028 O.3 1 noname -0.3946 33 H1 6.6742 -0.6327 -9.1623 H 1 noname 0.0535 34 H2 5.7540 0.8873 -9.2678 H 1 noname 0.0535 35 H3 7.5093 0.8873 -9.5629 H 1 noname 0.0535 36 H4 4.6023 1.7767 -6.8553 H 1 noname 0.0667 37 H5 5.5028 -2.9874 -5.4078 H 1 noname 0.0857 38 H6 2.8948 0.5479 -5.5228 H 1 noname 0.0641 39 H7 3.2773 -3.0323 -4.4751 H 1 noname 0.1358 40 H8 -1.0190 -0.7830 -5.5989 H 1 noname 0.0857 41 H9 0.7401 0.7041 -1.9124 H 1 noname 0.0648 42 H10 -1.3697 1.9517 -5.4303 H 1 noname 0.0495 43 H11 -2.8214 0.3361 -2.6691 H 1 noname 0.0434 44 H12 -1.4848 1.0545 -1.5460 H 1 noname 0.0434 45 H13 5.9915 -2.8861 0.1883 H 1 noname 0.0312 46 H14 5.3798 -3.5544 -1.3439 H 1 noname 0.0312 47 H15 6.8063 -2.4899 -1.3439 H 1 noname 0.0312 48 H16 3.2300 3.6788 -0.1784 H 1 noname 0.1013 49 H17 5.0989 2.1964 0.8072 H 1 noname 0.1552 50 H18 -2.4057 4.0549 -3.8192 H 1 noname 0.0284 51 H19 -3.4297 2.6179 -4.4904 H 1 noname 0.0284 52 H20 -0.2904 4.0688 -5.1221 H 1 noname 0.0580 53 H21 0.0723 3.5697 -3.3379 H 1 noname 0.0580 54 H22 -3.8771 2.2836 -2.3208 H 1 noname 0.0280 55 H23 -2.2821 3.1348 -1.7771 H 1 noname 0.0280 56 H24 1.5531 2.3264 -4.0363 H 1 noname 0.2100 @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 1 23 18 22 2 24 23 19 1 25 19 24 1 26 20 25 2 27 20 26 1 28 21 27 2 29 22 28 1 30 22 25 1 31 23 29 1 32 23 30 1 33 24 31 1 34 27 28 1 35 29 31 1 36 30 32 1 37 3 33 1 38 3 34 1 39 3 35 1 40 5 36 1 41 6 37 1 42 7 38 1 43 9 39 1 44 13 40 1 45 15 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 26 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 28 49 1 54 29 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 31 54 1 59 31 55 1 60 32 56 1 @SUBSTRUCTURE 1 noname 1