@MOLECULE 50039846 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 3.9093 -5.0000 -3.1788 O.3 1 noname -0.2489 2 C1 3.4359 -3.8638 -2.5447 C.2 1 noname 0.0252 3 C2 4.2385 -4.7033 -4.5588 C.3 1 noname 0.0440 4 N1 4.3582 -3.2552 -1.7415 N.2 1 noname -0.2301 5 C3 2.0747 -3.3731 -2.5816 C.2 1 noname 0.0064 6 C4 4.0426 -2.1598 -1.0061 C.2 1 noname -0.0031 7 C5 1.7294 -2.1993 -1.8156 C.2 1 noname -0.0315 8 C6 1.0505 -4.2588 -3.2156 C.3 1 noname 0.0310 9 C7 2.7421 -1.5973 -1.0386 C.2 1 noname -0.0121 10 C8 -0.0472 -3.7095 -4.1407 C.3 1 noname -0.0585 11 C9 0.4172 -5.1522 -2.1472 C.3 1 noname -0.0585 12 N2 2.7243 -0.5193 -0.2262 N.3 1 noname 0.0132 13 C10 2.1050 0.5469 0.3065 C.2 1 noname 0.0637 14 N3 3.0902 1.0601 1.1244 N.2 1 noname -0.2442 15 C11 0.8163 1.1848 0.2073 C.2 1 noname 0.0146 16 C12 2.9561 2.1731 1.9006 C.2 1 noname 0.0221 17 C13 -0.3994 0.8964 -0.5542 C.2 1 noname 0.0827 18 C14 0.7064 2.3423 1.0303 C.2 1 noname 0.0078 19 C15 1.7225 2.8369 1.8562 C.2 1 noname -0.0224 20 N4 -1.4655 1.7444 -0.3894 N.2 1 noname -0.2171 21 N5 -0.6361 -0.1223 -1.4268 N.2 1 noname -0.2385 22 C16 1.4800 4.0333 2.6525 C.3 1 noname 0.0856 23 C17 -2.6561 1.6474 -0.9920 C.2 1 noname 0.0964 24 C18 -1.8386 -0.2652 -2.0676 C.2 1 noname 0.0686 25 O2 1.6364 3.7249 4.0298 O.3 1 noname -0.3856 26 C19 2.4805 5.1210 2.2566 C.3 1 noname -0.0320 27 C20 0.0563 4.5338 2.4005 C.3 1 noname -0.0320 28 N6 -2.8458 0.6187 -1.8507 N.2 1 noname -0.2273 29 N7 -3.5583 2.5928 -0.6801 N.3 1 noname -0.0771 30 C21 -2.0631 -1.3670 -2.9890 C.3 1 noname 0.0696 31 H1 4.3699 -5.6348 -5.1094 H 1 noname 0.0535 32 H2 3.4309 -4.1259 -5.0089 H 1 noname 0.0535 33 H3 5.1623 -4.1259 -4.5959 H 1 noname 0.0535 34 H4 4.8331 -1.7319 -0.3895 H 1 noname 0.0857 35 H5 0.7248 -1.7763 -1.8238 H 1 noname 0.0644 36 H6 1.7024 -4.7582 -3.9325 H 1 noname 0.0348 37 H7 -0.8598 -3.3028 -3.5387 H 1 noname 0.0236 38 H8 0.3681 -2.9221 -4.7697 H 1 noname 0.0236 39 H9 -0.4284 -4.5139 -4.7697 H 1 noname 0.0236 40 H10 0.6818 -4.7790 -1.1579 H 1 noname 0.0236 41 H11 -0.6668 -5.1424 -2.2613 H 1 noname 0.0236 42 H12 0.7853 -6.1718 -2.2613 H 1 noname 0.0236 43 H13 3.6400 -0.5015 0.1996 H 1 noname 0.1358 44 H14 3.7862 2.5122 2.5203 H 1 noname 0.0843 45 H15 -0.2330 2.8952 1.0279 H 1 noname 0.0635 46 H16 1.6495 2.7720 4.1448 H 1 noname 0.2112 47 H17 2.8981 5.5750 3.1552 H 1 noname 0.0263 48 H18 3.2831 4.6789 1.6662 H 1 noname 0.0263 49 H19 1.9730 5.8840 1.6662 H 1 noname 0.0263 50 H20 -0.4416 4.7088 3.3542 H 1 noname 0.0263 51 H21 0.0932 5.4642 1.8338 H 1 noname 0.0263 52 H22 -0.4971 3.7849 1.8338 H 1 noname 0.0263 53 H23 -3.2646 3.5520 -0.5628 H 1 noname 0.1273 54 H24 -4.5302 2.3443 -0.5628 H 1 noname 0.1273 55 H25 -2.2492 -2.2806 -2.4244 H 1 noname 0.0312 56 H26 -2.9263 -1.1456 -3.6167 H 1 noname 0.0312 57 H27 -1.1821 -1.5010 -3.6167 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 7 9 1 10 8 10 1 11 8 11 1 12 9 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 1 18 15 18 2 19 16 19 2 20 17 20 2 21 17 21 1 22 18 19 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 1 27 22 26 1 28 22 27 1 29 23 28 2 30 23 29 1 31 24 30 1 32 24 28 1 33 3 31 1 34 3 32 1 35 3 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 10 37 1 40 10 38 1 41 10 39 1 42 11 40 1 43 11 41 1 44 11 42 1 45 12 43 1 46 16 44 1 47 18 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 26 49 1 52 27 50 1 53 27 51 1 54 27 52 1 55 29 53 1 56 29 54 1 57 30 55 1 58 30 56 1 59 30 57 1 @SUBSTRUCTURE 1 noname 1