@MOLECULE 136780 55 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.4985 -3.0339 1.0966 O.3 1 noname -0.3786 2 C1 2.3633 -1.9860 0.0853 C.3 1 noname 0.0599 3 C2 1.7114 -2.9360 2.3299 C.3 1 noname 0.0599 4 C3 0.8725 -1.6596 -0.2452 C.3 1 noname 0.0281 5 C4 0.3217 -2.2481 2.1701 C.3 1 noname 0.0281 6 N1 -0.0085 -2.2058 0.7660 N.3 1 noname -0.0868 7 C5 -1.1578 -2.8194 0.4091 C.2 1 noname 0.0578 8 N2 -1.2091 -4.1807 0.3650 N.2 1 noname -0.2569 9 C6 -2.3604 -2.1244 0.1611 C.2 1 noname -0.0153 10 C7 -2.3528 -4.9026 0.1342 C.2 1 noname 0.0748 11 C8 -3.5166 -2.8494 -0.0501 C.2 1 noname 0.1132 12 C9 -2.6878 -0.7769 0.0884 C.2 1 noname 0.0336 13 N3 -3.5047 -4.2005 -0.0594 N.2 1 noname -0.2414 14 C10 -2.3437 -6.3307 0.1226 C.2 1 noname 0.0021 15 N4 -4.5035 -1.9715 -0.2206 N.3 1 noname 0.0477 16 N5 -4.0096 -0.7764 -0.1604 N.2 1 noname -0.2883 17 C11 -3.5686 -7.0489 -0.0861 C.2 1 noname 0.0376 18 C12 -1.1034 -7.0321 0.3256 C.2 1 noname 0.0014 19 C13 -5.8770 -2.3451 -0.3551 C.3 1 noname -0.0043 20 C14 -3.4878 -8.4575 -0.0862 C.2 1 noname 0.0516 21 C15 -1.0253 -8.4453 0.3258 C.2 1 noname 0.0108 22 C16 -6.2374 -2.8611 -1.7943 C.3 1 noname -0.0198 23 C17 -6.8319 -1.2990 0.3023 C.3 1 noname -0.0198 24 N6 -4.4473 -9.3726 -0.2569 N.2 1 noname -0.1997 25 C18 -2.2608 -9.1115 0.1112 C.2 1 noname 0.0399 26 C19 -7.5491 -2.2843 -2.4124 C.3 1 noname -0.0030 27 C20 -7.3758 -0.2964 -0.7526 C.3 1 noname -0.0030 28 C21 -3.8424 -10.5748 -0.1712 C.2 1 noname 0.1321 29 O2 -2.5083 -10.4331 0.0531 O.3 1 noname -0.3519 30 N7 -7.9366 -0.9059 -1.9891 N.3 1 noname -0.3165 31 N8 -4.4716 -11.7518 -0.2911 N.3 1 noname -0.0643 32 H1 2.7960 -1.0970 0.5442 H 1 noname 0.0580 33 H2 2.8104 -2.4070 -0.8152 H 1 noname 0.0580 34 H3 1.5196 -3.9714 2.6115 H 1 noname 0.0580 35 H4 2.3067 -2.2956 2.9808 H 1 noname 0.0580 36 H5 0.7452 -0.5790 -0.1802 H 1 noname 0.0459 37 H6 0.6117 -2.1847 -1.1640 H 1 noname 0.0459 38 H7 -0.4312 -2.8878 2.6306 H 1 noname 0.0459 39 H8 0.4175 -1.2079 2.4816 H 1 noname 0.0459 40 H9 -2.0441 0.0953 0.2024 H 1 noname 0.0865 41 H10 -4.5227 -6.5444 -0.2385 H 1 noname 0.0653 42 H11 -0.1840 -6.4689 0.4859 H 1 noname 0.0631 43 H12 -5.9340 -3.2301 0.2786 H 1 noname 0.0528 44 H13 -0.0872 -8.9787 0.4793 H 1 noname 0.0651 45 H14 -5.4348 -2.5069 -2.4412 H 1 noname 0.0299 46 H15 -6.4173 -3.9305 -1.6848 H 1 noname 0.0299 47 H16 -7.6944 -1.8549 0.6701 H 1 noname 0.0299 48 H17 -6.2238 -0.7161 0.9941 H 1 noname 0.0299 49 H18 -7.3662 -2.1962 -3.4833 H 1 noname 0.0428 50 H19 -8.3591 -2.9161 -2.0479 H 1 noname 0.0428 51 H20 -8.2223 0.2085 -0.2870 H 1 noname 0.0428 52 H21 -6.5181 0.2818 -1.0960 H 1 noname 0.0428 53 H22 -8.5895 -0.3764 -2.5490 H 1 noname 0.1222 54 H23 -5.4801 -11.7831 -0.3363 H 1 noname 0.1278 55 H24 -3.9373 -12.6077 -0.3363 H 1 noname 0.1278 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 1 27 20 25 2 28 21 25 1 29 22 26 1 30 23 27 1 31 24 28 2 32 25 29 1 33 26 30 1 34 27 30 1 35 28 31 1 36 28 29 1 37 2 32 1 38 2 33 1 39 3 34 1 40 3 35 1 41 4 36 1 42 4 37 1 43 5 38 1 44 5 39 1 45 12 40 1 46 17 41 1 47 18 42 1 48 19 43 1 49 21 44 1 50 22 45 1 51 22 46 1 52 23 47 1 53 23 48 1 54 26 49 1 55 26 50 1 56 27 51 1 57 27 52 1 58 30 53 1 59 31 54 1 60 31 55 1 @SUBSTRUCTURE 1 noname 1