@MOLECULE 72941642 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 3.4883 3.6615 -2.0859 O.3 1 noname -0.3888 2 O2 3.3121 0.9166 -0.5739 O.3 1 noname -0.3875 3 O3 5.7901 -0.5051 -0.9040 O.3 1 noname -0.3878 4 O4 6.7231 0.2107 1.9452 O.3 1 noname -0.2060 5 O5 2.5723 6.9714 5.1386 O.2 1 noname -0.2724 6 O6 6.6937 6.7972 3.3181 O.2 1 noname -0.2477 7 O7 8.0569 0.0614 3.8159 O.2 1 noname -0.2552 8 N1 3.3015 4.4157 1.1449 N.3 1 noname 0.0216 9 N2 1.6129 5.1231 3.2545 N.2 1 noname -0.1926 10 N3 5.0262 5.6772 2.3007 N.2 1 noname -0.1348 11 N4 4.6274 6.9068 4.2464 N.3 1 noname 0.1119 12 C1 4.3992 3.1409 -1.1229 C.3 1 noname 0.0961 13 C2 4.3507 4.0066 0.1975 C.3 1 noname 0.0385 14 C3 4.4669 1.5584 -1.0666 C.3 1 noname 0.1094 15 C4 5.7001 0.8366 -0.4062 C.3 1 noname 0.1065 16 C5 2.0090 3.9165 1.2066 C.2 1 noname 0.0028 17 C6 3.7320 5.2494 2.1850 C.2 1 noname 0.0503 18 C7 1.1646 4.2783 2.2959 C.2 1 noname -0.0113 19 C8 5.6373 0.7458 1.1550 C.3 1 noname 0.0850 20 C9 1.4558 2.9692 0.3189 C.2 1 noname -0.0497 21 C10 2.8578 5.6401 3.2368 C.2 1 noname 0.1038 22 C11 0.2600 2.2458 0.5619 C.2 1 noname -0.0563 23 C12 -0.1259 3.7348 2.4557 C.2 1 noname -0.0242 24 C13 -0.5828 2.6793 1.6289 C.2 1 noname -0.0709 25 C14 3.3245 6.5178 4.2448 C.2 1 noname 0.1067 26 C15 -0.0337 1.0702 -0.3146 C.3 1 noname -0.0015 27 C16 -1.9392 2.1244 1.9211 C.3 1 noname -0.0042 28 C17 5.4895 6.4604 3.3035 C.2 1 noname 0.1169 29 C18 6.9594 0.4007 3.3137 C.2 1 noname 0.1390 30 C19 5.9885 1.0091 4.2456 C.3 1 noname 0.0220 31 H1 5.3502 3.3972 -1.5905 H 1 noname 0.0642 32 H2 5.0199 4.8585 0.0257 H 1 noname 0.0467 33 H3 4.8422 3.3902 0.9011 H 1 noname 0.0467 34 H4 4.4449 1.2714 -2.1160 H 1 noname 0.0656 35 H5 6.6022 1.3526 -0.7298 H 1 noname 0.0653 36 H6 5.6384 1.7283 1.5357 H 1 noname 0.0601 37 H7 4.7140 0.2573 1.4668 H 1 noname 0.0601 38 H8 1.9517 2.7744 -0.5248 H 1 noname 0.0643 39 H9 -0.7239 4.1067 3.2077 H 1 noname 0.0648 40 H10 3.7321 4.5864 -2.2995 H 1 noname 0.2106 41 H11 3.4506 -0.0535 -0.5780 H 1 noname 0.2106 42 H12 6.5576 -0.9551 -0.4933 H 1 noname 0.2106 43 H13 -0.1048 1.3988 -1.3515 H 1 noname 0.0280 44 H14 -0.9779 0.6177 -0.0114 H 1 noname 0.0280 45 H15 0.7674 0.3372 -0.2199 H 1 noname 0.0280 46 H16 -2.5877 2.2772 1.0584 H 1 noname 0.0280 47 H17 -2.3611 2.6336 2.7876 H 1 noname 0.0280 48 H18 -1.8580 1.0578 2.1303 H 1 noname 0.0280 49 H19 4.9500 7.5405 4.9112 H 1 noname 0.1424 50 H20 5.7566 2.0225 3.9181 H 1 noname 0.0336 51 H21 5.0756 0.4137 4.2590 H 1 noname 0.0336 52 H22 6.4168 1.0400 5.2474 H 1 noname 0.0336 @BOND 1 12 1 1 2 1 40 1 3 14 2 1 4 2 41 1 5 15 3 1 6 3 42 1 7 4 19 1 8 4 29 1 9 5 25 2 10 6 28 2 11 7 29 2 12 8 13 1 13 8 16 1 14 8 17 1 15 9 18 1 16 9 21 2 17 10 17 2 18 10 28 1 19 11 25 1 20 11 28 1 21 11 49 1 22 12 13 1 23 12 14 1 24 12 31 1 25 13 32 1 26 13 33 1 27 14 15 1 28 14 34 1 29 15 19 1 30 15 35 1 31 16 18 2 32 16 20 1 33 17 21 1 34 18 23 1 35 19 36 1 36 19 37 1 37 20 22 2 38 20 38 1 39 21 25 1 40 22 24 1 41 22 26 1 42 23 24 2 43 23 39 1 44 24 27 1 45 26 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 51 29 30 1 52 30 50 1 53 30 51 1 54 30 52 1 @SUBSTRUCTURE 1 noname 1