@MOLECULE 21035 73 76 1 SMALL USER_CHARGES @ATOM 1 O1 3.8121 2.0921 -1.5702 O.2 1 noname -0.2567 2 C1 3.0994 2.5446 -2.4995 C.2 1 noname 0.1067 3 O2 3.2671 2.0257 -3.7300 O.3 1 noname -0.2022 4 C2 2.1065 3.4849 -2.3015 C.2 1 noname 0.0673 5 C3 2.0979 1.3965 -4.2155 C.3 1 noname 0.1011 6 C4 2.4867 4.5550 -1.5675 C.2 1 noname -0.0784 7 C5 0.8052 3.1807 -2.9648 C.3 1 noname 0.0695 8 C6 0.8981 2.4368 -4.3781 C.3 1 noname 0.0354 9 C7 2.5006 0.2320 -5.1331 C.3 1 noname 0.0741 10 N1 1.7499 5.6218 -1.2282 N.3 1 noname -0.1474 11 C8 -0.1184 4.3205 -3.0378 C.2 1 noname 0.1807 12 C9 0.9395 3.4643 -5.4924 C.2 1 noname 0.0031 13 C10 -0.3909 1.5710 -4.4677 C.3 1 noname -0.0521 14 O3 3.3984 -0.6312 -4.4488 O.3 1 noname -0.3818 15 C11 1.7391 6.8597 -1.9125 C.3 1 noname 0.0207 16 C12 1.8667 5.8521 0.1580 C.3 1 noname 0.0207 17 O4 -0.9747 4.4449 -2.1241 O.2 1 noname -0.2689 18 C13 -0.1270 5.1460 -4.1752 C.2 1 noname 0.1419 19 C14 0.5629 4.7795 -5.3470 C.2 1 noname 0.0648 20 C15 1.3065 3.0379 -6.8610 C.3 1 noname 0.0906 21 C16 3.7662 -1.7047 -5.3024 C.3 1 noname 0.0357 22 C17 3.0543 7.4208 -1.9036 C.2 1 noname -0.0858 23 C18 1.4010 4.7044 0.8727 C.2 1 noname -0.0858 24 O5 -0.8598 6.1694 -4.1001 O.2 1 noname -0.2743 25 C19 0.8021 5.8281 -6.4137 C.3 1 noname 0.0007 26 O6 1.4383 1.6883 -7.2590 O.3 1 noname -0.2023 27 C20 2.2990 3.9706 -7.5363 C.3 1 noname -0.0092 28 C21 3.6806 7.6657 -3.0511 C.2 1 noname -0.0933 29 C22 0.3802 4.8163 1.7179 C.2 1 noname -0.0933 30 C23 1.5923 5.3487 -7.7024 C.3 1 noname 0.0359 31 C24 1.6117 7.0695 -5.9385 C.3 1 noname -0.0383 32 C25 0.6397 1.0092 -8.1292 C.2 1 noname 0.1405 33 C26 2.6352 6.3715 -7.8819 C.2 1 noname 0.1373 34 C27 0.6249 5.3855 -8.9137 C.3 1 noname -0.0520 35 C28 2.4305 7.5906 -7.1183 C.3 1 noname 0.0073 36 O7 1.0056 -0.1531 -8.3883 O.2 1 noname -0.2548 37 C29 -0.5929 1.4871 -8.7811 C.3 1 noname 0.0221 38 O8 3.6665 6.2400 -8.5866 O.2 1 noname -0.2970 39 H1 1.6287 0.7598 -3.4655 H 1 noname 0.0643 40 H2 3.5145 4.5579 -1.2044 H 1 noname 0.0757 41 H3 0.3700 2.5331 -2.2037 H 1 noname 0.0450 42 H4 1.6121 -0.3696 -5.3250 H 1 noname 0.0594 43 H5 3.0724 0.6407 -5.9663 H 1 noname 0.0594 44 H6 -0.7412 1.3358 -3.4627 H 1 noname 0.0241 45 H7 -1.1637 2.1241 -5.0016 H 1 noname 0.0241 46 H8 -0.1713 0.6465 -5.0016 H 1 noname 0.0241 47 H9 1.4944 6.6389 -2.9514 H 1 noname 0.0478 48 H10 1.1035 7.5298 -1.3335 H 1 noname 0.0478 49 H11 2.9320 5.9481 0.3678 H 1 noname 0.0478 50 H12 1.1886 6.6720 0.3945 H 1 noname 0.0478 51 H13 0.2911 3.0251 -7.2571 H 1 noname 0.0658 52 H14 4.0605 -2.5638 -4.6996 H 1 noname 0.0529 53 H15 2.9182 -1.9756 -5.9315 H 1 noname 0.0529 54 H16 4.6021 -1.3987 -5.9315 H 1 noname 0.0529 55 H17 3.5975 7.6701 -0.9921 H 1 noname 0.0583 56 H18 1.8386 3.7114 0.7698 H 1 noname 0.0583 57 H19 -0.2472 6.0491 -6.6091 H 1 noname 0.0364 58 H20 3.1289 4.1057 -6.8427 H 1 noname 0.0307 59 H21 2.4818 3.5701 -8.5334 H 1 noname 0.0307 60 H22 3.1086 7.7661 -3.9735 H 1 noname 0.0535 61 H23 4.7658 7.7661 -3.0691 H 1 noname 0.0535 62 H24 0.0648 5.8005 2.0642 H 1 noname 0.0535 63 H25 -0.1410 3.9238 2.0642 H 1 noname 0.0535 64 H26 0.8927 7.8494 -5.6876 H 1 noname 0.0277 65 H27 2.3252 6.7247 -5.1901 H 1 noname 0.0277 66 H28 0.3830 4.3667 -9.2165 H 1 noname 0.0241 67 H29 -0.2896 5.9077 -8.6326 H 1 noname 0.0241 68 H30 1.1012 5.9077 -9.7434 H 1 noname 0.0241 69 H31 1.8113 8.2583 -7.7173 H 1 noname 0.0346 70 H32 3.4036 7.9255 -6.7592 H 1 noname 0.0346 71 H33 -1.3204 1.7692 -8.0201 H 1 noname 0.0336 72 H34 -0.3631 2.3526 -9.4026 H 1 noname 0.0336 73 H35 -1.0065 0.6930 -9.4026 H 1 noname 0.0336 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 2 30 23 29 2 31 30 25 1 32 25 31 1 33 26 32 1 34 27 30 1 35 30 33 1 36 30 34 1 37 31 35 1 38 32 36 2 39 32 37 1 40 33 38 2 41 33 35 1 42 5 39 1 43 6 40 1 44 7 41 1 45 9 42 1 46 9 43 1 47 13 44 1 48 13 45 1 49 13 46 1 50 15 47 1 51 15 48 1 52 16 49 1 53 16 50 1 54 20 51 1 55 21 52 1 56 21 53 1 57 21 54 1 58 22 55 1 59 23 56 1 60 25 57 1 61 27 58 1 62 27 59 1 63 28 60 1 64 28 61 1 65 29 62 1 66 29 63 1 67 31 64 1 68 31 65 1 69 34 66 1 70 34 67 1 71 34 68 1 72 35 69 1 73 35 70 1 74 37 71 1 75 37 72 1 76 37 73 1 @SUBSTRUCTURE 1 noname 1