@MOLECULE 136437 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3189 -4.3453 1.2639 O.2 1 noname -0.2293 2 C1 -0.4339 -4.4069 0.3833 C.2 1 noname 0.1401 3 O2 0.6306 -5.3424 0.2519 O.3 1 noname -0.1849 4 N1 -0.2344 -3.5582 -0.7441 N.3 1 noname -0.0699 5 C2 0.6250 -5.6232 -1.1479 C.3 1 noname 0.0744 6 C3 -0.1194 -2.1710 -0.6584 C.2 1 noname 0.0801 7 C4 -0.0412 -4.4453 -1.8567 C.3 1 noname 0.0503 8 N2 -0.7173 -1.5634 0.4255 N.2 1 noname -0.1913 9 C5 0.6015 -1.3753 -1.6085 C.2 1 noname 0.0215 10 C6 0.8203 -4.1382 -3.1083 C.3 1 noname -0.0319 11 C7 -0.6115 -0.2205 0.5787 C.2 1 noname 0.0194 12 C8 0.6859 0.0147 -1.4231 C.2 1 noname -0.0351 13 C9 0.7738 -5.3315 -4.0647 C.3 1 noname -0.0455 14 N3 0.0646 0.5269 -0.3255 N.3 1 noname -0.0587 15 C10 -1.1009 0.6193 1.5687 C.2 1 noname 0.0612 16 C11 1.6241 -5.0285 -5.3001 C.3 1 noname -0.0627 17 C12 -0.6731 -5.5868 -4.4917 C.3 1 noname -0.0627 18 N4 0.0414 1.7735 -0.0078 N.2 1 noname -0.2971 19 C13 -1.8582 0.2500 2.7149 C.2 1 noname -0.0157 20 C14 -0.6561 1.8799 1.1384 C.2 1 noname 0.0444 21 C15 -2.2670 1.2823 3.6259 C.2 1 noname -0.0226 22 C16 -2.1731 -1.1336 2.9313 C.2 1 noname -0.0226 23 C17 -2.9866 0.9376 4.7850 C.2 1 noname -0.0105 24 C18 -2.8846 -1.4987 4.0806 C.2 1 noname -0.0105 25 C19 -3.2889 -0.4522 4.9695 C.2 1 noname -0.0068 26 C20 -4.2219 -0.8396 5.9459 C.2 1 noname 0.0894 27 N5 -4.4532 -2.1101 6.3405 N.2 1 noname -0.2830 28 N6 -5.1629 -0.0263 6.4590 N.2 1 noname -0.1855 29 N7 -5.6035 -2.1150 6.9160 N.3 1 noname -0.0100 30 C21 -6.0626 -0.8553 6.9985 C.2 1 noname -0.0112 31 H1 1.6712 -5.6571 -1.4518 H 1 noname 0.0590 32 H2 -0.0084 -6.5010 -1.2757 H 1 noname 0.0590 33 H3 -1.0435 -4.4574 -2.2849 H 1 noname 0.0502 34 H4 1.0864 -1.8280 -2.4734 H 1 noname 0.0670 35 H5 0.3441 -3.3060 -3.6267 H 1 noname 0.0286 36 H6 1.8531 -4.0509 -2.7708 H 1 noname 0.0286 37 H7 1.2167 0.6749 -2.1091 H 1 noname 0.0815 38 H8 1.1656 -6.2157 -3.5619 H 1 noname 0.0297 39 H9 1.9414 -5.9638 -5.7611 H 1 noname 0.0233 40 H10 1.0352 -4.4529 -6.0142 H 1 noname 0.0233 41 H11 2.5014 -4.4529 -5.0050 H 1 noname 0.0233 42 H12 -1.2991 -5.6973 -3.6062 H 1 noname 0.0233 43 H13 -1.0302 -4.7461 -5.0865 H 1 noname 0.0233 44 H14 -0.7209 -6.4990 -5.0865 H 1 noname 0.0233 45 H15 -0.8322 2.8328 1.6374 H 1 noname 0.0864 46 H16 -2.0307 2.3295 3.4373 H 1 noname 0.0629 47 H17 -1.8722 -1.9062 2.2238 H 1 noname 0.0629 48 H18 -3.2920 1.7029 5.4985 H 1 noname 0.0630 49 H19 -3.1126 -2.5469 4.2739 H 1 noname 0.0630 50 H20 -6.0618 -2.9536 7.2428 H 1 noname 0.1766 51 H21 -7.0149 -0.5533 7.4345 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 7 4 1 7 5 7 1 8 6 8 2 9 6 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 10 13 1 14 11 14 1 15 11 15 2 16 12 14 1 17 13 16 1 18 13 17 1 19 14 18 1 20 15 19 1 21 15 20 1 22 18 20 2 23 19 21 2 24 19 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 27 29 1 33 28 30 2 34 29 30 1 35 5 31 1 36 5 32 1 37 7 33 1 38 9 34 1 39 10 35 1 40 10 36 1 41 12 37 1 42 13 38 1 43 16 39 1 44 16 40 1 45 16 41 1 46 17 42 1 47 17 43 1 48 17 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 23 48 1 53 24 49 1 54 29 50 1 55 30 51 1 @SUBSTRUCTURE 1 noname 1