@MOLECULE 143028 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 1.4737 -0.0981 -0.1341 O.3 1 noname -0.3534 2 C1 1.9213 1.1868 -0.0689 C.2 1 noname 0.1319 3 C2 0.1346 -0.0591 0.0146 C.2 1 noname 0.0331 4 N1 0.9013 2.0476 0.1180 N.2 1 noname -0.2002 5 N2 3.2073 1.5475 -0.1766 N.3 1 noname -0.0643 6 C3 -0.1962 1.2945 0.1725 C.2 1 noname 0.0475 7 C4 -0.7995 -1.1252 0.0248 C.2 1 noname 0.0063 8 C5 -1.5334 1.6847 0.3533 C.2 1 noname 0.0236 9 C6 -2.1504 -0.7186 0.2059 C.2 1 noname -0.0132 10 C7 -2.5384 0.6618 0.3667 C.2 1 noname -0.0095 11 C8 -3.9249 1.0080 0.5198 C.2 1 noname 0.0234 12 N3 -4.8700 0.0147 0.3813 N.2 1 noname -0.2262 13 C9 -4.3719 2.3446 0.7639 C.2 1 noname -0.0039 14 C10 -6.1944 0.2585 0.4483 C.2 1 noname 0.0248 15 C11 -5.7374 2.6494 0.8682 C.2 1 noname -0.0025 16 C12 -6.6574 1.5909 0.7156 C.2 1 noname -0.0056 17 C13 -7.1401 -0.7353 0.1336 C.2 1 noname -0.0044 18 N4 -7.9783 1.8870 0.7895 N.2 1 noname -0.2393 19 C14 -8.4791 -0.3088 0.0057 C.2 1 noname 0.0154 20 C15 -8.9236 0.9704 0.4493 C.2 1 noname -0.0032 21 N5 -9.2363 -0.9805 -0.9006 N.3 1 noname -0.1215 22 C16 -9.0402 -0.8570 -2.3014 C.3 1 noname 0.0201 23 C17 -10.6068 -1.3224 -0.9061 C.3 1 noname 0.0201 24 C18 -10.5723 -0.7391 -2.3401 C.3 1 noname 0.0360 25 N6 -11.2488 -1.4700 -3.4345 N.3 1 noname -0.2947 26 C19 -12.7474 -1.3945 -3.1933 C.3 1 noname 0.0164 27 C20 -10.7705 -1.0516 -4.8304 C.3 1 noname 0.0113 28 C21 -13.6949 -1.3042 -4.4252 C.3 1 noname 0.0253 29 C22 -11.7110 -0.1023 -5.6419 C.3 1 noname 0.0086 30 N7 -13.1531 -0.5108 -5.5891 N.3 1 noname -0.3092 31 C23 -15.0407 -0.7196 -3.9918 C.3 1 noname -0.0459 32 C24 -13.8536 -2.7379 -4.9354 C.3 1 noname -0.0459 33 H1 3.9282 0.8413 -0.2172 H 1 noname 0.1278 34 H2 3.4557 2.5257 -0.2172 H 1 noname 0.1278 35 H3 -0.5046 -2.1675 -0.0962 H 1 noname 0.0651 36 H4 -1.7813 2.7388 0.4782 H 1 noname 0.0653 37 H5 -2.9167 -1.4937 0.2221 H 1 noname 0.0630 38 H6 -3.6507 3.1546 0.8735 H 1 noname 0.0646 39 H7 -6.0709 3.6692 1.0603 H 1 noname 0.0646 40 H8 -6.8516 -1.7775 -0.0035 H 1 noname 0.0663 41 H9 -9.9755 1.2449 0.5276 H 1 noname 0.0856 42 H10 -8.5425 0.0813 -2.5463 H 1 noname 0.0451 43 H11 -8.6820 -1.7924 -2.7311 H 1 noname 0.0451 44 H12 -10.7395 -2.4042 -0.8954 H 1 noname 0.0451 45 H13 -11.1680 -0.6975 -0.2114 H 1 noname 0.0451 46 H14 -11.1007 0.1827 -2.5836 H 1 noname 0.0494 47 H15 -12.9905 -2.3417 -2.7118 H 1 noname 0.0449 48 H16 -12.8862 -0.4576 -2.6539 H 1 noname 0.0449 49 H17 -9.8596 -0.4799 -4.6528 H 1 noname 0.0443 50 H18 -10.7289 -1.9799 -5.4002 H 1 noname 0.0443 51 H19 -11.6721 0.8712 -5.1532 H 1 noname 0.0441 52 H20 -11.4255 -0.1979 -6.6895 H 1 noname 0.0441 53 H21 -13.7671 -0.2482 -6.3468 H 1 noname 0.1228 54 H22 -15.0933 -0.6968 -2.9033 H 1 noname 0.0249 55 H23 -15.1392 0.2935 -4.3816 H 1 noname 0.0249 56 H24 -15.8484 -1.3390 -4.3816 H 1 noname 0.0249 57 H25 -13.9290 -3.4190 -4.0878 H 1 noname 0.0249 58 H26 -14.7570 -2.8101 -5.5410 H 1 noname 0.0249 59 H27 -12.9878 -3.0059 -5.5410 H 1 noname 0.0249 @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 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 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 1 26 21 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 26 28 1 33 27 29 1 34 28 30 1 35 28 31 1 36 28 32 1 37 29 30 1 38 5 33 1 39 5 34 1 40 7 35 1 41 8 36 1 42 9 37 1 43 13 38 1 44 15 39 1 45 17 40 1 46 20 41 1 47 22 42 1 48 22 43 1 49 23 44 1 50 23 45 1 51 24 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 27 50 1 56 29 51 1 57 29 52 1 58 30 53 1 59 31 54 1 60 31 55 1 61 31 56 1 62 32 57 1 63 32 58 1 64 32 59 1 @SUBSTRUCTURE 1 noname 1