@MOLECULE 71449007 61 63 1 SMALL USER_CHARGES @ATOM 1 O1 -5.9158 -1.0529 6.7737 O.2 1 noname -0.2941 2 O2 -7.1598 -4.0322 3.9532 O.3 1 noname -0.2137 3 O3 -8.2236 -2.7786 2.4554 O.2 1 noname -0.2493 4 N1 -5.7400 -1.4160 4.5349 N.3 1 noname -0.0577 5 N2 0.7593 -2.1895 8.5677 N.3 1 noname 0.0556 6 N3 -0.9098 -1.0145 7.9552 N.2 1 noname -0.1197 7 N4 -0.1678 -2.3317 9.4521 N.2 1 noname -0.1841 8 N5 -1.1729 -1.6113 9.0738 N.2 1 noname -0.0870 9 C1 -7.1783 -1.6248 4.3288 C.3 1 noname 0.1054 10 C2 -7.8117 -0.2822 3.8811 C.3 1 noname -0.0214 11 C3 -4.8278 -1.8278 3.4697 C.3 1 noname 0.0318 12 C4 -7.1591 0.1796 2.5766 C.3 1 noname -0.0607 13 C5 -9.3132 -0.4754 3.6598 C.3 1 noname -0.0607 14 C6 -5.3284 -0.7635 5.7016 C.2 1 noname 0.0469 15 C7 -4.4194 0.4085 5.7429 C.3 1 noname 0.0214 16 C8 -7.5600 -2.8159 3.5208 C.2 1 noname 0.1442 17 C9 -3.3860 -1.7454 3.7090 C.2 1 noname -0.0438 18 C10 -3.3279 0.3951 6.8139 C.3 1 noname -0.0453 19 C11 -2.4930 1.6728 6.7072 C.3 1 noname -0.0557 20 C12 -2.6244 -0.8108 2.9665 C.2 1 noname -0.0477 21 C13 -2.7672 -2.4858 4.7242 C.2 1 noname -0.0477 22 C14 -0.7231 -1.0867 4.5601 C.2 1 noname -0.0390 23 C15 -1.3331 -0.4823 3.4123 C.2 1 noname -0.0416 24 C16 -1.4622 -2.1665 5.1283 C.2 1 noname -0.0416 25 C17 -1.4010 1.6593 7.7788 C.3 1 noname -0.0654 26 C18 0.5499 -0.6138 5.1242 C.2 1 noname -0.0042 27 C19 1.0473 -0.8812 6.4591 C.2 1 noname -0.0088 28 C20 1.3785 0.2129 4.3042 C.2 1 noname -0.0380 29 C21 2.3884 -0.5273 6.7797 C.2 1 noname -0.0200 30 C22 2.6523 0.6509 4.6920 C.2 1 noname -0.0423 31 C23 0.3220 -1.3824 7.5854 C.2 1 noname 0.0573 32 C24 3.1778 0.2435 5.9174 C.2 1 noname -0.0508 33 H1 -7.6596 -1.8122 5.2888 H 1 noname 0.0583 34 H2 -7.6521 0.4702 4.6534 H 1 noname 0.0318 35 H3 -5.0846 -2.8347 3.1405 H 1 noname 0.0486 36 H4 -5.0851 -1.1817 2.6303 H 1 noname 0.0486 37 H5 -7.6044 1.1234 2.2618 H 1 noname 0.0234 38 H6 -7.3187 -0.5728 1.8043 H 1 noname 0.0234 39 H7 -9.7585 0.4685 3.3451 H 1 noname 0.0234 40 H8 -9.7781 -0.8043 4.5892 H 1 noname 0.0234 41 H9 -9.4728 -1.2278 2.8875 H 1 noname 0.0234 42 H10 -6.0894 0.3172 2.7342 H 1 noname 0.0234 43 H11 -5.0077 1.3215 5.8351 H 1 noname 0.0361 44 H12 -3.9609 0.5283 4.7613 H 1 noname 0.0361 45 H13 -3.7878 0.3429 7.8007 H 1 noname 0.0271 46 H14 -2.6849 -0.4725 6.6664 H 1 noname 0.0271 47 H15 -3.1361 2.5404 6.8547 H 1 noname 0.0264 48 H16 -2.0331 1.7249 5.7204 H 1 noname 0.0264 49 H17 -3.0058 -0.3304 2.1289 H 1 noname 0.0626 50 H18 -3.2659 -3.2425 5.1976 H 1 noname 0.0626 51 H19 -0.8764 0.2439 2.8413 H 1 noname 0.0629 52 H20 -1.0605 -2.7451 5.8664 H 1 noname 0.0629 53 H21 -0.8062 2.5695 7.7028 H 1 noname 0.0230 54 H22 -1.8609 1.6071 8.7656 H 1 noname 0.0230 55 H23 -0.7579 0.7917 7.6313 H 1 noname 0.0230 56 H24 1.0972 0.5342 3.3766 H 1 noname 0.0629 57 H25 2.8099 -0.7627 7.6809 H 1 noname 0.0630 58 H26 3.1939 1.2699 4.0825 H 1 noname 0.0622 59 H27 4.1250 0.5263 6.1901 H 1 noname 0.0622 60 H28 -7.6990 -4.8255 3.7523 H 1 noname 0.2213 61 H29 1.6445 -2.5879 8.6385 H 1 noname 0.1791 @BOND 1 1 14 2 2 2 16 1 3 2 60 1 4 3 16 2 5 9 4 1 6 4 11 1 7 4 14 1 8 5 7 1 9 5 31 1 10 5 61 1 11 6 8 1 12 6 31 2 13 7 8 2 14 9 10 1 15 9 16 1 16 9 33 1 17 10 12 1 18 10 13 1 19 10 34 1 20 11 17 1 21 11 35 1 22 11 36 1 23 12 37 1 24 12 38 1 25 12 42 1 26 13 39 1 27 13 40 1 28 13 41 1 29 14 15 1 30 15 18 1 31 15 43 1 32 15 44 1 33 17 20 2 34 17 21 1 35 18 19 1 36 18 45 1 37 18 46 1 38 19 25 1 39 19 47 1 40 19 48 1 41 20 23 1 42 20 49 1 43 21 24 2 44 21 50 1 45 22 23 2 46 22 24 1 47 22 26 1 48 23 51 1 49 24 52 1 50 25 53 1 51 25 54 1 52 25 55 1 53 26 27 1 54 26 28 2 55 27 29 2 56 27 31 1 57 28 30 1 58 28 56 1 59 29 32 1 60 29 57 1 61 30 32 2 62 30 58 1 63 32 59 1 @SUBSTRUCTURE 1 noname 1