@MOLECULE DB07182 51 52 1 SMALL USER_CHARGES @ATOM 1 P1 2.1866 -3.5075 -0.2285 P 1 noname 0.0193 2 O1 3.2523 -4.4144 0.1113 O.2 1 noname -0.2632 3 O2 2.7639 -2.2988 -0.9883 O.3 1 noname -0.2220 4 C1 1.4462 -2.9874 1.1512 C.3 1 noname 0.0463 5 C2 1.0875 -4.2837 -1.1835 C.3 1 noname 0.0304 6 C3 0.3139 -2.0238 0.7902 C.3 1 noname 0.0807 7 C4 1.7741 -4.7660 -2.4629 C.3 1 noname -0.0384 8 C5 0.8612 -0.8779 0.0699 C.2 1 noname -0.0497 9 C6 -0.3413 -1.5636 2.0111 C.2 1 noname 0.1391 10 C7 0.7549 -5.4857 -3.3485 C.3 1 noname -0.0272 11 C8 0.9614 -0.9115 -1.3161 C.2 1 noname -0.0492 12 C9 1.2819 0.2468 0.7700 C.2 1 noname -0.0742 13 O3 -1.5584 -1.7859 2.1892 O.2 1 noname -0.2530 14 O4 0.3673 -0.8978 2.9476 O.3 1 noname -0.2166 15 C10 1.4101 -5.9459 -4.5693 C.2 1 noname -0.0549 16 C11 1.4824 0.1795 -2.0019 C.2 1 noname -0.0284 17 C12 1.8029 1.3378 0.0843 C.2 1 noname -0.0602 18 C13 0.6804 -6.6314 -5.5336 C.2 1 noname -0.0572 19 C14 2.7635 -5.6986 -4.7674 C.2 1 noname -0.0572 20 N1 1.5791 0.1471 -3.3380 N.3 1 noname -0.0151 21 C15 1.9032 1.3042 -1.3017 C.2 1 noname -0.0569 22 C16 1.3042 -7.0696 -6.6959 C.2 1 noname -0.0605 23 C17 3.3872 -6.1368 -5.9297 C.2 1 noname -0.0605 24 C18 2.7438 -0.3457 -3.6797 C.2 1 noname -0.1220 25 C19 2.6576 -6.8223 -6.8940 C.2 1 noname -0.0616 26 N2 3.0479 -0.4670 -4.9120 N.2 1 noname -0.2707 27 N3 3.5959 -0.7139 -2.7554 N.3 1 noname -0.1313 28 H1 3.0763 -1.6447 -0.3589 H 1 noname 0.2237 29 H2 0.9606 -3.8444 1.6178 H 1 noname 0.0405 30 H3 2.1641 -2.3932 1.7166 H 1 noname 0.0405 31 H4 0.7693 -5.1885 -0.6658 H 1 noname 0.0393 32 H5 0.3470 -3.5530 -1.5090 H 1 noname 0.0393 33 H6 -0.4381 -2.4956 0.1577 H 1 noname 0.0466 34 H7 2.0892 -3.8750 -3.0060 H 1 noname 0.0277 35 H8 2.5114 -5.5105 -2.1628 H 1 noname 0.0277 36 H9 0.4377 -6.3853 -2.8211 H 1 noname 0.0316 37 H10 0.0154 -4.7497 -3.6643 H 1 noname 0.0316 38 H11 0.6315 -1.7934 -1.8652 H 1 noname 0.0642 39 H12 1.2033 0.2731 1.8569 H 1 noname 0.0625 40 H13 0.0777 -1.1699 3.8215 H 1 noname 0.2213 41 H14 2.1329 2.2197 0.6333 H 1 noname 0.0623 42 H15 -0.3809 -6.8253 -5.3783 H 1 noname 0.0625 43 H16 3.3356 -5.1611 -4.0112 H 1 noname 0.0625 44 H17 0.8742 0.4510 -3.9944 H 1 noname 0.1367 45 H18 2.3118 2.1597 -1.8395 H 1 noname 0.0639 46 H19 0.7320 -7.6072 -7.4521 H 1 noname 0.0622 47 H20 4.4486 -5.9429 -6.0850 H 1 noname 0.0622 48 H21 3.1468 -7.1659 -7.8054 H 1 noname 0.0622 49 H22 3.1065 -1.4469 -5.1494 H 1 noname 0.1898 50 H23 3.5774 -1.6588 -2.3991 H 1 noname 0.1267 51 H24 4.2713 -0.0529 -2.3991 H 1 noname 0.1267 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 9 13 2 13 9 14 1 14 10 15 1 15 11 16 1 16 12 17 2 17 15 18 2 18 15 19 1 19 16 20 1 20 16 21 2 21 17 21 1 22 18 22 1 23 19 23 2 24 20 24 1 25 22 25 2 26 23 25 1 27 24 26 2 28 24 27 1 29 3 28 1 30 4 29 1 31 4 30 1 32 5 31 1 33 5 32 1 34 6 33 1 35 7 34 1 36 7 35 1 37 10 36 1 38 10 37 1 39 11 38 1 40 12 39 1 41 14 40 1 42 17 41 1 43 18 42 1 44 19 43 1 45 20 44 1 46 21 45 1 47 22 46 1 48 23 47 1 49 25 48 1 50 26 49 1 51 27 50 1 52 27 51 1 @SUBSTRUCTURE 1 noname 1