@MOLECULE 174579 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 5.0665 2.6012 -1.2066 O.2 1 noname -0.2936 2 C1 4.5165 1.8911 -0.3373 C.2 1 noname 0.0416 3 N1 5.2426 1.2991 0.6764 N.3 1 noname 0.0095 4 C2 3.1133 1.6559 -0.3475 C.2 1 noname 0.0504 5 C3 4.7637 0.4865 1.6851 C.2 1 noname -0.0831 6 C4 6.6296 1.5527 0.6828 C.3 1 noname -0.0009 7 C5 2.5275 0.8362 0.6828 C.2 1 noname 0.0189 8 C6 3.3620 0.2329 1.6994 C.2 1 noname -0.0273 9 C7 1.0880 0.6735 0.6631 C.2 1 noname 0.0310 10 N2 0.4054 0.7509 -0.5424 N.2 1 noname -0.1994 11 C8 0.3272 0.4752 1.8565 C.2 1 noname -0.0058 12 C9 -0.9577 0.6432 -0.6751 C.2 1 noname 0.0521 13 C10 -1.0711 0.3475 1.7827 C.2 1 noname -0.0127 14 N3 -1.6112 0.7646 -1.8772 N.2 1 noname -0.2299 15 C11 -1.7191 0.4241 0.5245 C.2 1 noname -0.0077 16 C12 -2.9751 0.6441 -1.9708 C.2 1 noname 0.0954 17 C13 -3.1340 0.3434 0.4270 C.2 1 noname 0.0571 18 N4 -3.6578 0.4280 -0.8176 N.2 1 noname -0.2365 19 N5 -3.7502 0.7960 -3.1030 N.3 1 noname -0.0528 20 N6 -4.0426 0.3021 1.4614 N.3 1 noname -0.0852 21 C14 -3.5037 1.9373 -3.9795 C.3 1 noname 0.0380 22 C15 -4.9421 -0.0395 -3.2760 C.3 1 noname 0.0299 23 C16 -4.4132 -0.9407 2.0981 C.3 1 noname 0.0365 24 C17 -4.6659 1.5505 1.8336 C.3 1 noname 0.0284 25 C18 -4.8364 2.6462 -4.4073 C.3 1 noname 0.0625 26 C19 -2.7466 1.5514 -5.2615 C.3 1 noname -0.0468 27 C20 -6.2204 0.8619 -3.3718 C.3 1 noname 0.0600 28 C21 -5.9419 -1.0539 2.3469 C.3 1 noname 0.0625 29 C22 -3.6688 -1.0741 3.4281 C.3 1 noname -0.0469 30 C23 -6.2199 1.4384 1.7393 C.3 1 noname 0.0599 31 O2 -5.9481 2.2924 -3.5293 O.3 1 noname -0.3783 32 O3 -6.7194 0.0454 1.7550 O.3 1 noname -0.3783 33 H1 2.4974 2.0965 -1.1315 H 1 noname 0.0682 34 H2 5.4491 0.0711 2.4238 H 1 noname 0.0756 35 H3 6.9824 1.6172 1.7121 H 1 noname 0.0403 36 H4 7.1494 0.7430 0.1707 H 1 noname 0.0403 37 H5 6.8293 2.4940 0.1707 H 1 noname 0.0403 38 H6 2.9373 -0.4087 2.4715 H 1 noname 0.0640 39 H7 0.8164 0.4210 2.8290 H 1 noname 0.0645 40 H8 -1.6483 0.1903 2.6939 H 1 noname 0.0632 41 H9 -2.8762 2.5616 -3.3435 H 1 noname 0.0493 42 H10 -4.8118 -0.5365 -4.2373 H 1 noname 0.0459 43 H11 -5.0183 -0.6301 -2.3630 H 1 noname 0.0459 44 H12 -4.0983 -1.6988 1.3811 H 1 noname 0.0492 45 H13 -4.4038 1.6983 2.8812 H 1 noname 0.0459 46 H14 -4.3359 2.2684 1.0827 H 1 noname 0.0459 47 H15 -4.6982 3.7183 -4.2670 H 1 noname 0.0582 48 H16 -5.1167 2.2563 -5.3859 H 1 noname 0.0582 49 H17 -2.6989 0.4654 -5.3424 H 1 noname 0.0247 50 H18 -3.2686 1.9576 -6.1279 H 1 noname 0.0247 51 H19 -1.7359 1.9576 -5.2229 H 1 noname 0.0247 52 H20 -6.7381 0.5831 -4.2897 H 1 noname 0.0580 53 H21 -6.7337 0.7889 -2.4130 H 1 noname 0.0580 54 H22 -6.2823 -1.9486 1.8256 H 1 noname 0.0582 55 H23 -6.0960 -0.9575 3.4216 H 1 noname 0.0582 56 H24 -3.5358 -2.1295 3.6658 H 1 noname 0.0247 57 H25 -2.6935 -0.5939 3.3484 H 1 noname 0.0247 58 H26 -4.2467 -0.5939 4.2177 H 1 noname 0.0247 59 H27 -6.6249 1.8902 2.6449 H 1 noname 0.0580 60 H28 -6.5061 1.8264 0.7618 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 7 9 1 9 7 8 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 15 1 17 14 16 1 18 15 17 2 19 16 18 2 20 16 19 1 21 17 20 1 22 17 18 1 23 21 19 1 24 19 22 1 25 23 20 1 26 20 24 1 27 21 25 1 28 21 26 1 29 22 27 1 30 23 28 1 31 23 29 1 32 24 30 1 33 25 31 1 34 27 31 1 35 28 32 1 36 30 32 1 37 4 33 1 38 5 34 1 39 6 35 1 40 6 36 1 41 6 37 1 42 8 38 1 43 11 39 1 44 13 40 1 45 21 41 1 46 22 42 1 47 22 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 @SUBSTRUCTURE 1 noname 1