@MOLECULE 50092776 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 -4.2737 1.3267 -1.4308 O.2 1 noname -0.2693 2 C1 -3.0378 1.2083 -1.2855 C.2 1 noname 0.1441 3 N1 -2.4144 -0.0146 -0.8715 N.3 1 noname -0.1026 4 C2 -2.0422 2.3721 -1.5373 C.3 1 noname 0.0792 5 C3 -1.0702 -0.1576 -0.6491 C.2 1 noname 0.0502 6 N2 -0.8000 2.2297 -0.7888 N.3 1 noname -0.0730 7 N3 -0.5763 -1.3800 -0.3536 N.2 1 noname -0.2161 8 C4 -0.2143 0.9783 -0.7026 C.2 1 noname 0.0810 9 C5 -0.2365 3.2395 0.0742 C.3 1 noname 0.0208 10 C6 0.7457 -1.6068 -0.1545 C.2 1 noname 0.0093 11 N4 1.1214 0.6933 -0.5697 N.2 1 noname -0.2322 12 C7 -0.1547 4.7070 -0.4549 C.3 1 noname -0.0133 13 C8 -0.8665 3.0972 1.5067 C.3 1 noname -0.0133 14 C9 1.6688 -0.5427 -0.3213 C.2 1 noname 0.0401 15 C10 0.4963 5.6008 0.6387 C.3 1 noname 0.0482 16 C11 -0.1417 4.0673 2.4755 C.3 1 noname 0.0482 17 C12 3.1057 -0.7147 -0.2178 C.2 1 noname 0.0068 18 O2 -0.1291 5.4283 1.9492 O.3 1 noname -0.3811 19 C13 3.9992 0.4095 -0.3595 C.2 1 noname 0.0276 20 C14 3.7468 -1.9868 0.0077 C.2 1 noname -0.0095 21 N5 5.3689 0.2197 -0.2806 N.2 1 noname -0.2320 22 C15 5.1580 -2.1780 0.0883 C.2 1 noname -0.0038 23 C16 5.9547 -1.0057 -0.0676 C.2 1 noname 0.0259 24 C17 7.4095 -1.1080 -0.0001 C.3 1 noname 0.1010 25 O3 7.9728 -0.6612 -1.2246 O.3 1 noname -0.3840 26 C18 7.9292 -0.2394 1.1472 C.3 1 noname -0.0306 27 C19 7.8077 -2.5652 0.2427 C.3 1 noname -0.0306 28 H1 -2.9691 -0.8457 -0.7241 H 1 noname 0.1388 29 H2 -1.7443 2.3204 -2.5846 H 1 noname 0.0531 30 H3 -2.5015 3.2796 -1.1456 H 1 noname 0.0531 31 H4 0.8115 2.9421 0.0360 H 1 noname 0.0473 32 H5 1.0565 -2.6120 0.1304 H 1 noname 0.0863 33 H6 0.5274 4.7013 -1.3051 H 1 noname 0.0306 34 H7 -1.1791 5.0576 -0.5805 H 1 noname 0.0306 35 H8 -1.8995 3.4383 1.4379 H 1 noname 0.0306 36 H9 -0.6479 2.0875 1.8542 H 1 noname 0.0306 37 H10 1.5223 5.2565 0.7691 H 1 noname 0.0566 38 H11 0.2999 6.6381 0.3675 H 1 noname 0.0566 39 H12 -0.7320 4.1183 3.3904 H 1 noname 0.0566 40 H13 0.9050 3.7660 2.5184 H 1 noname 0.0566 41 H14 3.6324 1.4218 -0.5294 H 1 noname 0.0846 42 H15 3.1181 -2.8693 0.1262 H 1 noname 0.0630 43 H16 5.6004 -3.1595 0.2584 H 1 noname 0.0643 44 H17 8.2187 -1.4196 -1.7593 H 1 noname 0.2113 45 H18 8.2933 -0.8791 1.9512 H 1 noname 0.0263 46 H19 8.7429 0.3899 0.7868 H 1 noname 0.0263 47 H20 7.1215 0.3899 1.5211 H 1 noname 0.0263 48 H21 7.8592 -2.7539 1.3150 H 1 noname 0.0263 49 H22 7.0652 -3.2245 -0.2069 H 1 noname 0.0263 50 H23 8.7822 -2.7553 -0.2069 H 1 noname 0.0263 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 8 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 14 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 18 1 21 17 19 2 22 17 20 1 23 19 21 1 24 20 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 1 29 24 26 1 30 24 27 1 31 3 28 1 32 4 29 1 33 4 30 1 34 9 31 1 35 10 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 15 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 19 41 1 45 20 42 1 46 22 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 27 50 1 @SUBSTRUCTURE 1 noname 1