@MOLECULE 118950 45 49 1 SMALL USER_CHARGES @ATOM 1 S1 1.8715 -0.0022 0.0486 S.3 1 noname -0.1498 2 C1 2.1618 1.7048 -0.3137 C.2 1 noname 0.1123 3 C2 0.1442 0.1085 0.3336 C.2 1 noname 0.0461 4 N1 0.9221 2.2610 -0.2006 N.2 1 noname -0.1912 5 N2 3.3189 2.3053 -0.6238 N.3 1 noname -0.0936 6 C3 -0.1514 1.4798 0.1298 C.2 1 noname 0.0343 7 C4 -0.8145 -0.8551 0.6864 C.2 1 noname 0.0001 8 C5 3.3455 3.6224 -0.8692 C.2 1 noname 0.1372 9 C6 -1.4737 1.9782 0.2666 C.2 1 noname -0.0048 10 C7 -2.1648 -0.4200 0.8457 C.2 1 noname -0.0257 11 O1 4.4248 4.1826 -1.1585 O.2 1 noname -0.2752 12 C8 2.1138 4.4032 -0.7986 C.3 1 noname 0.0099 13 C9 -2.4512 0.9995 0.6246 C.2 1 noname -0.0306 14 C10 -3.1608 -1.4437 1.2227 C.2 1 noname -0.0369 15 C11 -4.4815 -0.9908 1.3680 C.2 1 noname -0.0215 16 C12 -2.9484 -2.8538 1.4619 C.2 1 noname -0.0353 17 C13 -5.6047 -1.7658 1.7186 C.2 1 noname 0.0102 18 C14 -4.0004 -3.7505 1.8237 C.2 1 noname -0.0103 19 C15 -5.3058 -3.1755 1.9416 C.2 1 noname 0.0351 20 C16 -6.9466 -1.2123 1.8473 C.2 1 noname -0.0129 21 N3 -6.3544 -3.9851 2.2851 N.2 1 noname -0.2478 22 C17 -7.3307 0.2196 1.6350 C.2 1 noname -0.0200 23 C18 -7.9353 -2.1909 2.2133 C.2 1 noname -0.0198 24 C19 -7.6500 -3.5641 2.4314 C.2 1 noname -0.0028 25 C20 -8.6911 0.7029 1.7808 C.2 1 noname -0.0115 26 C21 -6.3533 1.2232 1.2661 C.2 1 noname -0.0115 27 C22 -9.0276 2.0740 1.5720 C.2 1 noname 0.0016 28 C23 -6.6734 2.5818 1.0569 C.2 1 noname 0.0016 29 N4 -7.9956 2.9253 1.2232 N.2 1 noname -0.2520 30 H1 4.1709 1.7652 -0.6727 H 1 noname 0.1394 31 H2 -0.5233 -1.8956 0.8303 H 1 noname 0.0644 32 H3 -1.7188 3.0286 0.1094 H 1 noname 0.0646 33 H4 1.8493 4.5708 0.2455 H 1 noname 0.0324 34 H5 2.2628 5.3624 -1.2942 H 1 noname 0.0324 35 H6 1.3098 3.8591 -1.2942 H 1 noname 0.0324 36 H7 -3.4751 1.3565 0.7354 H 1 noname 0.0629 37 H8 -4.6523 0.0710 1.1906 H 1 noname 0.0636 38 H9 -1.9425 -3.2622 1.3643 H 1 noname 0.0629 39 H10 -3.8179 -4.8106 1.9994 H 1 noname 0.0645 40 H11 -8.9702 -1.8705 2.3334 H 1 noname 0.0645 41 H12 -8.4172 -4.2871 2.7083 H 1 noname 0.0839 42 H13 -9.4879 0.0121 2.0566 H 1 noname 0.0645 43 H14 -5.3093 0.9374 1.1377 H 1 noname 0.0645 44 H15 -10.0420 2.4593 1.6758 H 1 noname 0.0839 45 H16 -5.9329 3.3320 0.7794 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 13 2 14 10 14 1 15 10 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 19 1 23 19 21 2 24 20 22 1 25 20 23 1 26 21 24 1 27 22 25 2 28 22 26 1 29 23 24 2 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 5 30 1 35 7 31 1 36 9 32 1 37 12 33 1 38 12 34 1 39 12 35 1 40 13 36 1 41 15 37 1 42 16 38 1 43 18 39 1 44 23 40 1 45 24 41 1 46 25 42 1 47 26 43 1 48 27 44 1 49 28 45 1 @SUBSTRUCTURE 1 noname 1