@MOLECULE 143010 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 6.0028 -3.8245 0.5584 O.3 1 noname -0.3786 2 C1 4.5651 -3.6478 0.7459 C.3 1 noname 0.0595 3 C2 6.8829 -2.6870 0.3437 C.3 1 noname 0.0595 4 C3 4.0156 -2.1904 0.7358 C.3 1 noname 0.0223 5 C4 6.2221 -1.5202 -0.4396 C.3 1 noname 0.0223 6 N1 4.8196 -1.1493 0.0004 N.3 1 noname -0.2932 7 C5 4.7791 0.1125 0.7901 C.3 1 noname 0.0361 8 C6 5.3972 1.3922 0.1841 C.3 1 noname 0.0201 9 C7 3.4531 0.9125 0.9450 C.3 1 noname 0.0201 10 N2 4.2894 2.0423 0.7676 N.3 1 noname -0.1215 11 C8 4.3492 3.2442 1.4050 C.2 1 noname 0.0154 12 C9 4.4589 3.2902 2.8233 C.2 1 noname -0.0032 13 C10 4.4595 4.4341 0.6396 C.2 1 noname -0.0044 14 N3 4.7087 4.4833 3.4407 N.2 1 noname -0.2393 15 C11 4.7214 5.6454 1.2973 C.2 1 noname 0.0248 16 C12 4.8505 5.6402 2.7261 C.2 1 noname -0.0056 17 N4 4.8638 6.8051 0.6166 N.2 1 noname -0.2262 18 C13 5.1124 6.8466 3.4029 C.2 1 noname -0.0025 19 C14 5.1139 7.9925 1.2594 C.2 1 noname 0.0234 20 C15 5.2341 8.0292 2.6737 C.2 1 noname -0.0039 21 C16 5.2297 9.1742 0.4853 C.2 1 noname -0.0095 22 C17 4.4919 9.2759 -0.7473 C.2 1 noname 0.0236 23 C18 6.0813 10.2500 0.9408 C.2 1 noname -0.0132 24 C19 4.6460 10.4771 -1.4707 C.2 1 noname 0.0475 25 C20 6.2152 11.4524 0.2028 C.2 1 noname 0.0063 26 N5 4.1072 10.8667 -2.6268 N.2 1 noname -0.2002 27 C21 5.4768 11.5156 -1.0022 C.2 1 noname 0.0331 28 C22 4.5693 12.1000 -2.8924 C.2 1 noname 0.1319 29 O2 5.4080 12.5141 -1.9112 O.3 1 noname -0.3534 30 N6 4.2464 12.8199 -3.9755 N.3 1 noname -0.0643 31 H1 4.1284 -4.1470 -0.1191 H 1 noname 0.0579 32 H2 4.3855 -4.0372 1.7480 H 1 noname 0.0579 33 H3 7.1013 -2.3167 1.3454 H 1 noname 0.0579 34 H4 7.6869 -3.0766 -0.2806 H 1 noname 0.0579 35 H5 3.0709 -2.2346 0.1939 H 1 noname 0.0454 36 H6 4.0331 -1.8609 1.7747 H 1 noname 0.0454 37 H7 6.8262 -0.6378 -0.2287 H 1 noname 0.0454 38 H8 6.1117 -1.8727 -1.4652 H 1 noname 0.0454 39 H9 5.2258 -0.4349 1.6202 H 1 noname 0.0494 40 H10 6.3232 1.6841 0.6795 H 1 noname 0.0451 41 H11 5.3308 1.4138 -0.9036 H 1 noname 0.0451 42 H12 2.7840 0.7858 0.0939 H 1 noname 0.0451 43 H13 3.0568 0.8768 1.9598 H 1 noname 0.0451 44 H14 4.3503 2.4009 3.4441 H 1 noname 0.0856 45 H15 4.3440 4.4179 -0.4442 H 1 noname 0.0663 46 H16 5.2204 6.8650 4.4874 H 1 noname 0.0646 47 H17 5.4199 8.9656 3.1997 H 1 noname 0.0646 48 H18 3.8458 8.4793 -1.1162 H 1 noname 0.0653 49 H19 6.6408 10.1513 1.8710 H 1 noname 0.0630 50 H20 6.8453 12.2753 0.5402 H 1 noname 0.0651 51 H21 3.2865 13.0912 -4.1337 H 1 noname 0.1278 52 H22 4.9629 13.0912 -4.6336 H 1 noname 0.1278 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 9 1 10 8 10 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 13 2 15 12 14 2 16 13 15 1 17 14 16 1 18 15 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 18 20 1 23 19 21 1 24 19 20 2 25 21 22 2 26 21 23 1 27 22 24 1 28 23 25 2 29 24 26 1 30 24 27 2 31 25 27 1 32 26 28 2 33 27 29 1 34 28 30 1 35 28 29 1 36 2 31 1 37 2 32 1 38 3 33 1 39 3 34 1 40 4 35 1 41 4 36 1 42 5 37 1 43 5 38 1 44 7 39 1 45 8 40 1 46 8 41 1 47 9 42 1 48 9 43 1 49 12 44 1 50 13 45 1 51 18 46 1 52 20 47 1 53 22 48 1 54 23 49 1 55 25 50 1 56 30 51 1 57 30 52 1 @SUBSTRUCTURE 1 noname 1