@MOLECULE 111690 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.2864 0.6774 -0.3337 O.2 1 noname -0.2934 2 C1 0.5996 1.6845 -0.0570 C.2 1 noname 0.0442 3 N1 0.8906 3.0831 -0.3914 N.3 1 noname -0.0703 4 C2 -0.7331 1.7265 0.7073 C.3 1 noname 0.0478 5 C3 -0.4067 3.5590 -0.8764 C.3 1 noname 0.0065 6 C4 2.1064 3.7877 -0.2756 C.3 1 noname -0.0057 7 C5 -1.5564 0.4227 0.4372 C.3 1 noname -0.0259 8 C6 -0.4201 2.1333 2.1912 C.3 1 noname -0.0259 9 C7 -1.4514 2.9027 0.0351 C.3 1 noname -0.0258 10 C8 -2.3813 -0.0263 1.6730 C.3 1 noname 0.0055 11 C9 -0.8674 1.1176 3.2880 C.3 1 noname 0.0055 12 N2 -1.4829 -0.1104 2.7956 N.3 1 noname -0.0899 13 C10 -1.2634 -1.3716 3.3346 C.2 1 noname 0.0563 14 N3 -2.3297 -2.2075 3.5777 N.2 1 noname -0.2405 15 C11 0.0656 -1.8399 3.5959 C.2 1 noname 0.0226 16 C12 -2.1930 -3.4935 4.0225 C.2 1 noname 0.0409 17 C13 1.1248 -1.0979 3.4282 C.1 1 noname -0.0112 18 C14 0.1902 -3.1764 4.0379 C.2 1 noname 0.0318 19 N4 -0.9261 -3.9441 4.2272 N.2 1 noname -0.2612 20 C15 2.0608 -0.3807 3.2743 C.1 1 noname -0.0264 21 C16 1.5131 -3.7390 4.2929 C.3 1 noname 0.0469 22 C17 3.0697 0.3832 3.1174 C.2 1 noname -0.0258 23 C18 1.7367 -4.9489 3.3835 C.3 1 noname -0.0597 24 C19 3.0785 1.6818 3.7065 C.2 1 noname 0.0130 25 C20 4.1892 -0.0808 2.3507 C.2 1 noname -0.0243 26 N5 4.1993 2.4601 3.5065 N.2 1 noname -0.2633 27 C21 5.3384 0.7507 2.1610 C.2 1 noname -0.0315 28 C22 5.3009 2.0402 2.7686 C.2 1 noname 0.0173 29 N6 6.3482 2.8639 2.6258 N.3 1 noname -0.1209 30 H1 -0.4322 4.6355 -0.7075 H 1 noname 0.0435 31 H2 -0.5329 3.1622 -1.8837 H 1 noname 0.0435 32 H3 2.3467 3.9269 0.7784 H 1 noname 0.0399 33 H4 2.9025 3.2204 -0.7579 H 1 noname 0.0399 34 H5 2.0100 4.7604 -0.7579 H 1 noname 0.0399 35 H6 -2.2845 0.6752 -0.3336 H 1 noname 0.0290 36 H7 -0.8273 -0.3680 0.2601 H 1 noname 0.0290 37 H8 0.6672 2.1690 2.2601 H 1 noname 0.0290 38 H9 -1.0077 3.0324 2.3766 H 1 noname 0.0290 39 H10 -2.2328 2.4900 -0.6031 H 1 noname 0.0290 40 H11 -1.7068 3.6211 0.8141 H 1 noname 0.0290 41 H12 -3.0908 0.7642 1.9176 H 1 noname 0.0435 42 H13 -2.7360 -1.0420 1.4983 H 1 noname 0.0435 43 H14 0.0384 0.7779 3.7904 H 1 noname 0.0435 44 H15 -1.6593 1.6009 3.8601 H 1 noname 0.0435 45 H16 -3.0570 -4.1321 4.2061 H 1 noname 0.1062 46 H17 2.2275 -2.9699 3.9994 H 1 noname 0.0329 47 H18 1.4923 -4.0996 5.3213 H 1 noname 0.0329 48 H19 1.9009 -5.8368 3.9939 H 1 noname 0.0234 49 H20 0.8591 -5.0976 2.7543 H 1 noname 0.0234 50 H21 2.6095 -4.7741 2.7543 H 1 noname 0.0234 51 H22 2.2481 2.0704 4.2959 H 1 noname 0.0853 52 H23 4.1665 -1.0763 1.9073 H 1 noname 0.0637 53 H24 6.2000 0.4181 1.5821 H 1 noname 0.0656 54 H25 7.2836 2.4869 2.5719 H 1 noname 0.1257 55 H26 6.2021 3.8619 2.5719 H 1 noname 0.1257 @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 4 9 1 9 5 9 1 10 7 10 1 11 8 11 1 12 10 12 1 13 11 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 14 16 1 18 15 17 1 19 15 18 2 20 16 19 2 21 17 20 3 22 18 21 1 23 18 19 1 24 20 22 1 25 21 23 1 26 22 24 2 27 22 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 6 34 1 38 7 35 1 39 7 36 1 40 8 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 10 41 1 45 10 42 1 46 11 43 1 47 11 44 1 48 16 45 1 49 21 46 1 50 21 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 27 53 1 57 29 54 1 58 29 55 1 @SUBSTRUCTURE 1 noname 1