@MOLECULE 125259 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 5.2430 -3.4761 2.1027 O.3 1 noname -0.3719 2 C1 5.0593 -4.8596 1.8405 C.3 1 noname 0.0737 3 C2 5.2057 -3.2509 3.5042 C.3 1 noname 0.0722 4 C3 5.0976 -5.0909 0.4009 C.2 1 noname -0.0278 5 C4 5.3945 -1.8285 3.7738 C.2 1 noname -0.0550 6 C5 6.0886 -5.9538 -0.0982 C.2 1 noname 0.0162 7 C6 4.1646 -4.4835 -0.4759 C.2 1 noname -0.0028 8 C7 4.4092 -1.1110 4.4420 C.2 1 noname -0.0402 9 C8 6.5595 -1.1918 3.3622 C.2 1 noname -0.0402 10 N1 6.1158 -6.1826 -1.4330 N.2 1 noname -0.2474 11 C9 4.2221 -4.6908 -1.8845 C.2 1 noname 0.0058 12 C10 4.5889 0.2432 4.6986 C.2 1 noname -0.0276 13 C11 6.7393 0.1624 3.6189 C.2 1 noname -0.0276 14 C12 5.2565 -5.5907 -2.3281 C.2 1 noname 0.0552 15 C13 3.2828 -4.0125 -2.7481 C.2 1 noname 0.0642 16 C14 5.7540 0.8799 4.2870 C.2 1 noname 0.0003 17 N2 5.4890 -5.8646 -3.6465 N.3 1 noname 0.0108 18 N3 1.9817 -3.8169 -2.3279 N.2 1 noname -0.2500 19 C15 3.5535 -3.5741 -4.0762 C.2 1 noname 0.0373 20 O2 5.9285 2.1952 4.5363 O.3 1 noname -0.2774 21 C16 6.6856 -5.8967 -4.2948 C.2 1 noname -0.0089 22 C17 0.9461 -3.3618 -3.1022 C.2 1 noname 0.0550 23 N4 4.6609 -3.4568 -4.8217 N.2 1 noname -0.2203 24 C18 2.4762 -3.1775 -4.8729 C.2 1 noname 0.1148 25 C19 5.4131 2.9548 3.4529 C.3 1 noname 0.0423 26 C20 6.7686 -6.1983 -5.6794 C.2 1 noname -0.0298 27 C21 7.9092 -5.5889 -3.6173 C.2 1 noname -0.0426 28 N5 1.2067 -3.0760 -4.4069 N.2 1 noname -0.2291 29 C22 -0.3924 -3.1894 -2.5453 C.3 1 noname 0.0663 30 C23 4.2529 -3.0765 -6.0522 C.2 1 noname -0.0476 31 N6 2.9164 -2.9179 -6.1041 N.3 1 noname 0.0020 32 C24 8.0044 -6.2140 -6.3584 C.2 1 noname -0.0907 33 C25 5.7864 -6.5225 -6.6074 C.2 1 noname -0.0384 34 C26 9.1639 -5.6055 -4.2857 C.2 1 noname -0.0489 35 N7 7.7805 -6.5338 -7.6367 N.3 1 noname -0.0864 36 C27 9.2122 -5.9203 -5.6728 C.2 1 noname -0.0585 37 C28 6.4594 -6.7223 -7.8085 C.2 1 noname -0.1292 38 H1 5.9201 -5.3700 2.2727 H 1 noname 0.0618 39 H2 4.0531 -5.1047 2.1805 H 1 noname 0.0618 40 H3 4.1982 -3.5107 3.8291 H 1 noname 0.0618 41 H4 6.0651 -3.7759 3.9213 H 1 noname 0.0618 42 H5 6.8261 -6.4389 0.5412 H 1 noname 0.0843 43 H6 3.3870 -3.8438 -0.0584 H 1 noname 0.0635 44 H7 3.4956 -1.6103 4.7647 H 1 noname 0.0627 45 H8 7.3322 -1.7545 2.8383 H 1 noname 0.0627 46 H9 3.8163 0.8059 5.2226 H 1 noname 0.0650 47 H10 7.6529 0.6617 3.2961 H 1 noname 0.0650 48 H11 4.6766 -6.0683 -4.2110 H 1 noname 0.1357 49 H12 5.0450 2.2808 2.6793 H 1 noname 0.0535 50 H13 4.5956 3.5832 3.8062 H 1 noname 0.0535 51 H14 6.2029 3.5832 3.0415 H 1 noname 0.0535 52 H15 7.8848 -5.3335 -2.5580 H 1 noname 0.0639 53 H16 -0.3368 -3.1966 -1.4567 H 1 noname 0.0312 54 H17 -0.8062 -2.2387 -2.8817 H 1 noname 0.0312 55 H18 -1.0336 -4.0041 -2.8817 H 1 noname 0.0312 56 H19 4.9202 -2.9172 -6.8993 H 1 noname 0.1013 57 H20 2.3577 -2.6571 -6.9040 H 1 noname 0.1552 58 H21 4.7139 -6.6030 -6.4304 H 1 noname 0.0643 59 H22 10.0800 -5.3791 -3.7401 H 1 noname 0.0623 60 H23 8.4891 -6.6185 -8.3514 H 1 noname 0.1522 61 H24 10.1638 -5.9364 -6.2042 H 1 noname 0.0642 62 H25 6.0086 -6.9924 -8.7635 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 2 13 10 14 2 14 11 15 1 15 11 14 1 16 12 16 2 17 13 16 1 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 2 26 20 25 1 27 21 26 2 28 21 27 1 29 22 28 2 30 22 29 1 31 23 30 2 32 24 31 1 33 24 28 1 34 26 32 1 35 26 33 1 36 27 34 2 37 30 31 1 38 32 35 1 39 32 36 2 40 33 37 2 41 34 36 1 42 35 37 1 43 2 38 1 44 2 39 1 45 3 40 1 46 3 41 1 47 6 42 1 48 7 43 1 49 8 44 1 50 9 45 1 51 12 46 1 52 13 47 1 53 17 48 1 54 25 49 1 55 25 50 1 56 25 51 1 57 27 52 1 58 29 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 31 57 1 63 33 58 1 64 34 59 1 65 35 60 1 66 36 61 1 67 37 62 1 @SUBSTRUCTURE 1 noname 1