@MOLECULE 227490 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.1953 -3.4599 -2.4752 O.3 1 noname -0.3783 2 C1 -0.8851 -2.5562 -2.1075 C.3 1 noname 0.0625 3 C2 0.3117 -4.6922 -1.7081 C.3 1 noname 0.0600 4 C3 -0.7858 -2.1632 -0.5941 C.3 1 noname 0.0380 5 C4 0.0202 -4.5472 -0.1810 C.3 1 noname 0.0299 6 N1 -0.0051 -3.1318 0.1721 N.3 1 noname -0.0548 7 C5 -2.2059 -1.9540 -0.0449 C.3 1 noname -0.0468 8 C6 0.8867 -2.6866 1.1110 C.2 1 noname 0.0837 9 N2 2.1653 -3.1526 1.0150 N.2 1 noname -0.2678 10 N3 0.6059 -1.7743 2.0976 N.2 1 noname -0.2576 11 C7 3.1881 -2.7870 1.8135 C.2 1 noname 0.0720 12 C8 1.5779 -1.4007 2.9631 C.2 1 noname 0.1248 13 N4 4.4248 -3.2356 1.4793 N.3 1 noname -0.0773 14 C9 2.8731 -1.8924 2.8652 C.2 1 noname -0.0215 15 N5 1.5499 -0.5348 3.9915 N.3 1 noname 0.0354 16 C10 4.9810 -4.4041 2.1373 C.3 1 noname 0.0366 17 C11 5.0007 -2.6482 0.2895 C.3 1 noname 0.0285 18 N6 3.6205 -1.3577 3.8279 N.2 1 noname -0.2062 19 C12 2.8160 -0.4979 4.4709 C.2 1 noname -0.0151 20 C13 5.6001 -5.4102 1.1178 C.3 1 noname 0.0625 21 C14 6.0950 -4.0329 3.1406 C.3 1 noname -0.0469 22 C15 5.2778 -3.7620 -0.7570 C.3 1 noname 0.0599 23 C16 3.3587 0.4224 5.3672 C.2 1 noname 0.0478 24 O2 5.2571 -5.1362 -0.2792 O.3 1 noname -0.3783 25 N7 4.5789 0.3431 5.9059 N.2 1 noname -0.2851 26 C17 2.8451 1.6829 5.6532 C.2 1 noname 0.0154 27 N8 4.8828 1.4474 6.4796 N.3 1 noname -0.0243 28 C18 3.8544 2.3212 6.3542 C.2 1 noname -0.0695 29 H1 -0.7176 -1.6553 -2.6976 H 1 noname 0.0582 30 H2 -1.7995 -3.1340 -2.2426 H 1 noname 0.0582 31 H3 -0.4641 -5.3379 -2.1197 H 1 noname 0.0580 32 H4 1.3610 -4.9704 -1.8063 H 1 noname 0.0580 33 H5 -0.2036 -1.2550 -0.4381 H 1 noname 0.0493 34 H6 -0.9890 -4.9146 0.0051 H 1 noname 0.0459 35 H7 0.8636 -4.9710 0.3640 H 1 noname 0.0459 36 H8 -2.1783 -1.9581 1.0448 H 1 noname 0.0247 37 H9 -2.5935 -0.9973 -0.3949 H 1 noname 0.0247 38 H10 -2.8530 -2.7583 -0.3949 H 1 noname 0.0247 39 H11 0.7489 -0.0219 4.3312 H 1 noname 0.1559 40 H12 4.1009 -4.8031 2.6415 H 1 noname 0.0492 41 H13 4.2299 -1.9916 -0.1140 H 1 noname 0.0459 42 H14 5.9594 -2.2349 0.6029 H 1 noname 0.0459 43 H15 6.6818 -5.2842 1.1634 H 1 noname 0.0582 44 H16 5.1557 -6.3842 1.3223 H 1 noname 0.0582 45 H17 5.7237 -4.1566 4.1579 H 1 noname 0.0247 46 H18 6.9551 -4.6844 2.9860 H 1 noname 0.0247 47 H19 6.3924 -2.9957 2.9860 H 1 noname 0.0247 48 H20 4.4575 -3.7239 -1.4738 H 1 noname 0.0580 49 H21 6.3042 -3.6200 -1.0953 H 1 noname 0.0580 50 H22 1.8667 2.0826 5.3866 H 1 noname 0.0661 51 H23 5.7669 1.6003 6.9435 H 1 noname 0.1747 52 H24 3.8416 3.3398 6.7419 H 1 noname 0.0806 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 15 1 16 12 14 1 17 16 13 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 18 19 2 25 19 23 1 26 20 24 1 27 22 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 28 1 33 2 29 1 34 2 30 1 35 3 31 1 36 3 32 1 37 4 33 1 38 5 34 1 39 5 35 1 40 7 36 1 41 7 37 1 42 7 38 1 43 15 39 1 44 16 40 1 45 17 41 1 46 17 42 1 47 20 43 1 48 20 44 1 49 21 45 1 50 21 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 26 50 1 55 27 51 1 56 28 52 1 @SUBSTRUCTURE 1 noname 1