@MOLECULE 17055 63 68 1 SMALL USER_CHARGES @ATOM 1 O1 -5.5478 7.5525 1.1817 O.2 1 noname -0.2861 2 C1 -4.8469 6.8614 1.9521 C.2 1 noname 0.0708 3 N1 -4.0797 7.3365 3.1085 N.3 1 noname 0.0785 4 C2 -4.6322 5.4464 1.8822 C.2 1 noname 0.0675 5 C3 -3.5865 6.1327 3.8004 C.2 1 noname 0.0708 6 C4 -3.9007 5.0248 2.9320 C.2 1 noname 0.0674 7 C5 -5.1602 4.6790 0.8415 C.2 1 noname -0.0136 8 O2 -3.0141 6.0820 4.9105 O.2 1 noname -0.2861 9 C6 -3.5257 3.6983 3.1394 C.2 1 noname -0.0137 10 C7 -5.0191 4.8603 -0.5392 C.2 1 noname -0.0225 11 C8 -5.9432 3.5278 0.9918 C.2 1 noname -0.0771 12 C9 -2.6964 2.9079 2.3435 C.2 1 noname -0.0226 13 C10 -4.1262 2.8337 4.0575 C.2 1 noname -0.0777 14 C11 -5.7388 3.8172 -1.1797 C.2 1 noname -0.0796 15 C12 -4.2934 5.8485 -1.2728 C.2 1 noname -0.0369 16 N2 -6.2320 2.9979 -0.2175 N.3 1 noname -0.0463 17 C13 -2.7662 1.5884 2.8405 C.2 1 noname -0.0800 18 C14 -1.9623 3.2307 1.1623 C.2 1 noname -0.0369 19 N3 -3.7335 1.5605 3.7911 N.3 1 noname -0.0473 20 C15 -5.8036 3.7415 -2.6105 C.2 1 noname -0.0422 21 C16 -4.3513 5.7617 -2.6958 C.2 1 noname -0.0535 22 C17 -6.9167 1.7467 -0.3717 C.3 1 noname -0.0445 23 C18 -2.0175 0.5290 2.2413 C.2 1 noname -0.0423 24 C19 -1.2579 2.1718 0.5294 C.2 1 noname -0.0535 25 C20 -4.4518 0.4200 4.2684 C.3 1 noname -0.0572 26 C21 -5.0976 4.7335 -3.3520 C.2 1 noname -0.0508 27 C22 -6.0172 0.5221 -0.1065 C.3 1 noname 0.0632 28 C23 -1.2745 0.8445 1.0718 C.2 1 noname -0.0508 29 C24 -5.6072 0.0370 3.2921 C.3 1 noname -0.0092 30 O3 -6.4504 -0.2167 1.0481 O.3 1 noname -0.3750 31 C25 -5.2737 -0.3984 1.8318 C.3 1 noname 0.0718 32 C26 -4.8751 -1.8755 1.8184 C.3 1 noname 0.0241 33 N4 -4.5626 -2.2835 0.4497 N.3 1 noname -0.3067 34 C27 -4.1816 -3.6949 0.4369 C.3 1 noname -0.0135 35 C28 -3.4555 -1.4753 -0.0589 C.3 1 noname -0.0135 36 H1 -3.9227 8.2981 3.3745 H 1 noname 0.1407 37 H2 -6.2854 3.0976 1.9330 H 1 noname 0.0798 38 H3 -4.8033 3.1122 4.8650 H 1 noname 0.0798 39 H4 -3.7234 6.6306 -0.7712 H 1 noname 0.0629 40 H5 -1.9404 4.2436 0.7603 H 1 noname 0.0629 41 H6 -6.3688 2.9584 -3.1159 H 1 noname 0.0642 42 H7 -3.8136 6.4969 -3.2946 H 1 noname 0.0622 43 H8 -7.6853 1.7578 0.4011 H 1 noname 0.0496 44 H9 -7.2017 1.7179 -1.4234 H 1 noname 0.0496 45 H10 -2.0134 -0.4779 2.6589 H 1 noname 0.0642 46 H11 -0.6985 2.3801 -0.3826 H 1 noname 0.0622 47 H12 -3.7238 -0.3912 4.2628 H 1 noname 0.0473 48 H13 -4.8989 0.7444 5.2080 H 1 noname 0.0473 49 H14 -5.1292 4.7053 -4.4412 H 1 noname 0.0623 50 H15 -6.1417 -0.1647 -0.9437 H 1 noname 0.0583 51 H16 -5.0252 0.8926 0.1517 H 1 noname 0.0583 52 H17 -0.7067 0.0536 0.5816 H 1 noname 0.0623 53 H18 -6.0653 -0.8438 3.7422 H 1 noname 0.0309 54 H19 -6.1852 0.9541 3.1788 H 1 noname 0.0309 55 H20 -4.4941 0.2049 1.3666 H 1 noname 0.0617 56 H21 -3.9455 -1.9703 2.3796 H 1 noname 0.0457 57 H22 -5.7504 -2.4549 2.1119 H 1 noname 0.0457 58 H23 -4.0846 -4.0544 1.4614 H 1 noname 0.0394 59 H24 -4.9474 -4.2733 -0.0801 H 1 noname 0.0394 60 H25 -3.2289 -3.8095 -0.0801 H 1 noname 0.0394 61 H26 -2.8916 -1.0637 0.7781 H 1 noname 0.0394 62 H27 -2.8000 -2.0987 -0.6671 H 1 noname 0.0394 63 H28 -3.8495 -0.6611 -0.6671 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 6 1 9 6 9 1 10 7 10 1 11 7 11 2 12 9 12 1 13 9 13 2 14 10 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 12 18 1 19 13 19 1 20 14 20 1 21 14 16 1 22 15 21 2 23 16 22 1 24 17 23 1 25 17 19 1 26 18 24 2 27 19 25 1 28 20 26 2 29 21 26 1 30 22 27 1 31 23 28 2 32 24 28 1 33 25 29 1 34 27 30 1 35 31 29 1 36 30 31 1 37 31 32 1 38 32 33 1 39 33 34 1 40 33 35 1 41 3 36 1 42 11 37 1 43 13 38 1 44 15 39 1 45 18 40 1 46 20 41 1 47 21 42 1 48 22 43 1 49 22 44 1 50 23 45 1 51 24 46 1 52 25 47 1 53 25 48 1 54 26 49 1 55 27 50 1 56 27 51 1 57 28 52 1 58 29 53 1 59 29 54 1 60 31 55 1 61 32 56 1 62 32 57 1 63 34 58 1 64 34 59 1 65 34 60 1 66 35 61 1 67 35 62 1 68 35 63 1 @SUBSTRUCTURE 1 noname 1