@MOLECULE 118115473 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 0.2813 3.1388 1.2879 O.2 1 noname -0.2982 2 N1 -1.1336 2.1263 -0.1283 N.3 1 noname -0.0680 3 N2 -1.2959 -1.5732 -0.0608 N.3 1 noname -0.1000 4 N3 -2.1763 -2.9319 1.6354 N.2 1 noname -0.2684 5 N4 -4.5926 -4.6932 -1.0631 N.3 1 noname -0.0160 6 N5 -3.9427 -4.4139 1.2813 N.2 1 noname -0.2577 7 C1 -1.6040 -0.2917 0.4839 C.3 1 noname 0.0261 8 C2 -2.2792 2.1735 -1.1043 C.3 1 noname 0.0147 9 C3 -3.0867 0.0854 0.0876 C.3 1 noname -0.0346 10 C4 -3.2271 0.9408 -1.1925 C.3 1 noname -0.0358 11 C5 -0.5524 0.7921 0.1090 C.3 1 noname 0.0222 12 C6 -1.7474 2.5086 -2.4992 C.3 1 noname -0.0490 13 C7 -0.6724 3.2250 0.4846 C.2 1 noname 0.0151 14 C8 -2.0538 -2.6501 0.2979 C.2 1 noname 0.0403 15 C9 -2.9133 -3.3094 -0.6136 C.2 1 noname -0.0263 16 C10 -1.2421 4.4340 0.2326 C.2 1 noname 0.0108 17 C11 -3.8395 -4.1933 -0.0706 C.2 1 noname 0.0849 18 C12 -3.1479 -3.2178 -1.9826 C.2 1 noname -0.0280 19 C13 -4.2002 -4.1118 -2.2186 C.2 1 noname -0.1081 20 C14 -3.1016 -3.7825 2.1528 C.2 1 noname 0.0463 21 C15 -1.2544 5.3726 1.1748 C.2 1 noname -0.0506 22 H1 -1.5332 -0.3824 1.5655 H 1 noname 0.0482 23 H2 -2.8773 3.0277 -0.7869 H 1 noname 0.0469 24 H3 -3.6775 -0.8246 -0.0169 H 1 noname 0.0283 25 H4 -3.4619 0.7061 0.9012 H 1 noname 0.0283 26 H5 -4.2579 1.2814 -1.2906 H 1 noname 0.0283 27 H6 -2.9038 0.3307 -2.0359 H 1 noname 0.0283 28 H7 -0.0016 0.4731 -0.7759 H 1 noname 0.0452 29 H8 0.2322 0.8584 0.8627 H 1 noname 0.0452 30 H9 -1.2576 -1.5127 -1.0282 H 1 noname 0.1300 31 H10 -2.5767 2.5428 -3.2057 H 1 noname 0.0246 32 H11 -1.2503 3.4784 -2.4752 H 1 noname 0.0246 33 H12 -1.0362 1.7434 -2.8104 H 1 noname 0.0246 34 H13 -1.6476 4.6154 -0.6521 H 1 noname 0.0668 35 H14 -2.6625 -2.6314 -2.6614 H 1 noname 0.0644 36 H15 -5.2950 -5.3553 -0.9678 H 1 noname 0.1537 37 H16 -4.6120 -4.2978 -3.1331 H 1 noname 0.0789 38 H17 -3.1657 -3.9439 3.1579 H 1 noname 0.1062 39 H18 -1.6690 6.2527 0.9914 H 1 noname 0.0539 40 H19 -0.8489 5.1913 2.0596 H 1 noname 0.0539 @BOND 1 1 13 2 2 2 8 1 3 2 11 1 4 2 13 1 5 7 3 1 6 3 14 1 7 3 30 1 8 4 14 2 9 4 20 1 10 5 17 1 11 5 19 1 12 5 36 1 13 6 17 1 14 6 20 2 15 7 9 1 16 7 11 1 17 7 22 1 18 8 10 1 19 8 12 1 20 8 23 1 21 9 10 1 22 9 24 1 23 9 25 1 24 10 26 1 25 10 27 1 26 11 28 1 27 11 29 1 28 12 31 1 29 12 32 1 30 12 33 1 31 13 16 1 32 14 15 1 33 15 17 2 34 15 18 1 35 16 21 2 36 16 34 1 37 18 19 2 38 18 35 1 39 19 37 1 40 20 38 1 41 21 39 1 42 21 40 1 @SUBSTRUCTURE 1 noname 1