@MOLECULE 174307 56 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.2588 2.8495 -1.5105 Cl 1 noname -0.0410 2 C1 4.5165 1.8911 -0.3373 C.2 1 noname 0.0520 3 N1 5.2426 1.2991 0.6764 N.2 1 noname -0.2166 4 C2 3.1133 1.6559 -0.3475 C.2 1 noname 0.0298 5 C3 4.7637 0.4865 1.6851 C.2 1 noname 0.0133 6 C4 2.5275 0.8362 0.6828 C.2 1 noname -0.0009 7 C5 3.3620 0.2329 1.6994 C.2 1 noname -0.0011 8 C6 1.0880 0.6735 0.6631 C.2 1 noname 0.0307 9 N2 0.4054 0.7509 -0.5424 N.2 1 noname -0.2013 10 C7 0.3272 0.4752 1.8565 C.2 1 noname -0.0074 11 C8 -0.9577 0.6432 -0.6751 C.2 1 noname 0.0518 12 C9 -1.0711 0.3475 1.7827 C.2 1 noname -0.0130 13 N3 -1.6112 0.7646 -1.8772 N.2 1 noname -0.2299 14 C10 -1.7191 0.4241 0.5245 C.2 1 noname -0.0091 15 C11 -2.9751 0.6441 -1.9708 C.2 1 noname 0.0954 16 C12 -3.1340 0.3434 0.4270 C.2 1 noname 0.0569 17 N4 -3.6578 0.4280 -0.8176 N.2 1 noname -0.2365 18 N5 -3.7502 0.7960 -3.1030 N.3 1 noname -0.0528 19 N6 -4.0426 0.3021 1.4614 N.3 1 noname -0.0852 20 C13 -3.5037 1.9373 -3.9795 C.3 1 noname 0.0380 21 C14 -4.9421 -0.0395 -3.2760 C.3 1 noname 0.0299 22 C15 -4.4132 -0.9407 2.0981 C.3 1 noname 0.0365 23 C16 -4.6659 1.5505 1.8336 C.3 1 noname 0.0284 24 C17 -4.8364 2.6462 -4.4073 C.3 1 noname 0.0625 25 C18 -2.7466 1.5514 -5.2615 C.3 1 noname -0.0468 26 C19 -6.2204 0.8619 -3.3718 C.3 1 noname 0.0600 27 C20 -5.9419 -1.0539 2.3469 C.3 1 noname 0.0625 28 C21 -3.6688 -1.0741 3.4281 C.3 1 noname -0.0469 29 C22 -6.2199 1.4384 1.7393 C.3 1 noname 0.0599 30 O1 -5.9481 2.2924 -3.5293 O.3 1 noname -0.3783 31 O2 -6.7194 0.0454 1.7550 O.3 1 noname -0.3783 32 H1 2.4974 2.0965 -1.1315 H 1 noname 0.0661 33 H2 5.4491 0.0711 2.4238 H 1 noname 0.0840 34 H3 2.9373 -0.4087 2.4715 H 1 noname 0.0645 35 H4 0.8164 0.4210 2.8290 H 1 noname 0.0645 36 H5 -1.6483 0.1903 2.6939 H 1 noname 0.0632 37 H6 -2.8762 2.5616 -3.3435 H 1 noname 0.0493 38 H7 -4.8118 -0.5365 -4.2373 H 1 noname 0.0459 39 H8 -5.0183 -0.6301 -2.3630 H 1 noname 0.0459 40 H9 -4.0983 -1.6988 1.3811 H 1 noname 0.0492 41 H10 -4.4038 1.6983 2.8812 H 1 noname 0.0459 42 H11 -4.3359 2.2684 1.0827 H 1 noname 0.0459 43 H12 -4.6982 3.7183 -4.2670 H 1 noname 0.0582 44 H13 -5.1167 2.2563 -5.3859 H 1 noname 0.0582 45 H14 -2.6989 0.4654 -5.3424 H 1 noname 0.0247 46 H15 -3.2686 1.9576 -6.1279 H 1 noname 0.0247 47 H16 -1.7359 1.9576 -5.2229 H 1 noname 0.0247 48 H17 -6.7381 0.5831 -4.2897 H 1 noname 0.0580 49 H18 -6.7337 0.7889 -2.4130 H 1 noname 0.0580 50 H19 -6.2823 -1.9486 1.8256 H 1 noname 0.0582 51 H20 -6.0960 -0.9575 3.4216 H 1 noname 0.0582 52 H21 -3.5358 -2.1295 3.6658 H 1 noname 0.0247 53 H22 -2.6935 -0.5939 3.3484 H 1 noname 0.0247 54 H23 -4.2467 -0.5939 4.2177 H 1 noname 0.0247 55 H24 -6.6249 1.8902 2.6449 H 1 noname 0.0580 56 H25 -6.5061 1.8264 0.7618 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 19 1 21 16 17 1 22 20 18 1 23 18 21 1 24 22 19 1 25 19 23 1 26 20 24 1 27 20 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 1 32 24 30 1 33 26 30 1 34 27 31 1 35 29 31 1 36 4 32 1 37 5 33 1 38 7 34 1 39 10 35 1 40 12 36 1 41 20 37 1 42 21 38 1 43 21 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 @SUBSTRUCTURE 1 noname 1