@MOLECULE 251621 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 -7.4001 -0.3779 -0.4847 O.3 1 noname -0.2536 2 C1 -6.2975 -0.7266 -1.2300 C.2 1 noname 0.0558 3 C2 -7.1741 0.9475 0.0922 C.3 1 noname 0.0719 4 C3 -4.9752 -0.5498 -0.7134 C.2 1 noname 0.0740 5 C4 -6.4859 -1.1700 -2.5453 C.2 1 noname 0.0603 6 C5 -5.9279 0.9307 1.0353 C.3 1 noname 0.0633 7 N1 -3.9053 -0.8069 -1.5403 N.2 1 noname -0.2187 8 N2 -4.9325 -0.0408 0.5894 N.3 1 noname -0.0765 9 N3 -5.3741 -1.3741 -3.2751 N.2 1 noname -0.2315 10 C6 -7.8188 -1.3986 -3.0955 C.3 1 noname 0.1039 11 C7 -5.1325 2.2622 1.1594 C.3 1 noname 0.0650 12 C8 -4.0893 -1.2122 -2.8523 C.2 1 noname 0.0581 13 C9 -3.9071 -0.4095 1.5404 C.3 1 noname 0.0286 14 O2 -8.0165 -0.5573 -4.2222 O.3 1 noname -0.3839 15 C10 -7.9503 -2.8620 -3.5223 C.3 1 noname -0.0305 16 C11 -8.8712 -1.0813 -2.0312 C.3 1 noname -0.0305 17 O3 -3.9226 2.1666 1.9803 O.3 1 noname -0.3782 18 C12 -3.0728 -1.4663 -3.8486 C.2 1 noname -0.0001 19 C13 -3.3506 0.8551 2.3105 C.3 1 noname 0.0600 20 C14 -3.3496 -1.8172 -5.2266 C.2 1 noname -0.0066 21 C15 -1.6891 -1.3827 -3.4973 C.2 1 noname -0.0155 22 C16 -2.3207 -2.0714 -6.1573 C.2 1 noname -0.0793 23 C17 -4.5271 -1.9924 -5.9634 C.2 1 noname -0.0304 24 C18 -0.6473 -1.6372 -4.4381 C.2 1 noname -0.0383 25 N4 -2.8333 -2.3802 -7.3616 N.3 1 noname -0.0764 26 C19 -0.9569 -1.9861 -5.7795 C.2 1 noname -0.0289 27 C20 -4.1758 -2.3381 -7.2676 C.2 1 noname -0.1103 28 H1 -6.9408 1.5945 -0.7535 H 1 noname 0.0589 29 H2 -8.0518 1.1485 0.7064 H 1 noname 0.0589 30 H3 -6.3438 0.6430 2.0010 H 1 noname 0.0520 31 H4 -4.7683 2.5076 0.1618 H 1 noname 0.0583 32 H5 -5.7720 2.9644 1.6942 H 1 noname 0.0583 33 H6 -4.4165 -1.0458 2.2640 H 1 noname 0.0459 34 H7 -3.0984 -0.8149 0.9323 H 1 noname 0.0459 35 H8 -8.1537 -1.0969 -5.0043 H 1 noname 0.2113 36 H9 -8.0071 -3.4950 -2.6368 H 1 noname 0.0263 37 H10 -8.8551 -2.9871 -4.1171 H 1 noname 0.0263 38 H11 -7.0822 -3.1463 -4.1171 H 1 noname 0.0263 39 H12 -8.4367 -1.2123 -1.0402 H 1 noname 0.0263 40 H13 -9.2064 -0.0507 -2.1476 H 1 noname 0.0263 41 H14 -9.7202 -1.7548 -2.1476 H 1 noname 0.0263 42 H15 -3.6169 0.7209 3.3589 H 1 noname 0.0580 43 H16 -2.3043 0.9569 2.0227 H 1 noname 0.0580 44 H17 -1.4188 -1.1153 -2.4757 H 1 noname 0.0630 45 H18 -5.5434 -1.8790 -5.5861 H 1 noname 0.0643 46 H19 0.3954 -1.5645 -4.1291 H 1 noname 0.0623 47 H20 -2.3030 -2.6046 -8.1914 H 1 noname 0.1522 48 H21 -0.1658 -2.1839 -6.5027 H 1 noname 0.0642 49 H22 -4.8537 -2.5457 -8.0954 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 8 1 12 7 12 2 13 8 13 1 14 9 12 1 15 10 14 1 16 10 15 1 17 10 16 1 18 11 17 1 19 12 18 1 20 13 19 1 21 17 19 1 22 18 20 2 23 18 21 1 24 20 22 1 25 20 23 1 26 21 24 2 27 22 25 1 28 22 26 2 29 23 27 2 30 24 26 1 31 25 27 1 32 3 28 1 33 3 29 1 34 6 30 1 35 11 31 1 36 11 32 1 37 13 33 1 38 13 34 1 39 14 35 1 40 15 36 1 41 15 37 1 42 15 38 1 43 16 39 1 44 16 40 1 45 16 41 1 46 19 42 1 47 19 43 1 48 21 44 1 49 23 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 27 49 1 @SUBSTRUCTURE 1 noname 1