@MOLECULE DB02225 64 63 1 SMALL USER_CHARGES @ATOM 1 S1 -3.0992 -2.8557 -2.1482 S.2 1 noname -0.1612 2 P1 -1.3101 -2.7212 -1.4644 P 1 noname -0.2239 3 S2 -0.1018 -3.6259 -2.6509 S.3 1 noname -0.3986 4 O1 -0.9111 -1.2376 -1.3585 O.3 1 noname -0.2899 5 O2 -1.2433 -3.3715 -0.0700 O.3 1 noname -0.2872 6 C1 0.4120 -1.1382 -0.8528 C.3 1 noname 0.0732 7 C2 -2.1370 -2.7024 0.8076 C.3 1 noname 0.0920 8 C3 0.8084 0.3358 -0.7477 C.3 1 noname 0.1137 9 C4 -2.0706 -3.3485 2.1929 C.3 1 noname 0.0128 10 O3 0.7468 0.9354 -2.0334 O.3 1 noname -0.2013 11 C5 2.2341 0.4429 -0.2028 C.3 1 noname 0.0855 12 N1 -2.9907 -2.6596 3.0965 N.4 1 noname 0.0079 13 C6 -0.0808 1.9792 -2.2525 C.2 1 noname 0.1421 14 O4 2.6020 1.8110 -0.1052 O.3 1 noname -0.2051 15 C7 -2.9273 -3.2769 4.4202 C.3 1 noname -0.0214 16 C8 -2.6119 -1.2511 3.1969 C.3 1 noname -0.0214 17 C9 -4.3530 -2.7620 2.5758 C.3 1 noname -0.0214 18 O5 -0.1350 2.5070 -3.3843 O.2 1 noname -0.2537 19 C10 -0.9125 2.4916 -1.1675 C.3 1 noname 0.0337 20 C11 3.8253 2.1499 0.3544 C.2 1 noname 0.1407 21 C12 -2.3874 2.3778 -1.5581 C.3 1 noname -0.0442 22 O6 4.1491 3.3541 0.4403 O.2 1 noname -0.2540 23 C13 4.7699 1.1098 0.7512 C.3 1 noname 0.0337 24 C14 -3.2591 2.9148 -0.4210 C.3 1 noname -0.0556 25 C15 6.0334 1.2148 -0.1053 C.3 1 noname -0.0442 26 C16 -4.7340 2.8010 -0.8116 C.3 1 noname -0.0654 27 C17 7.0234 0.1248 0.3105 C.3 1 noname -0.0556 28 C18 8.2869 0.2298 -0.5460 C.3 1 noname -0.0654 29 H1 0.3694 -1.5492 0.1558 H 1 noname 0.0586 30 H2 1.0469 -1.6057 -1.6055 H 1 noname 0.0586 31 H3 -1.7554 -1.6848 0.8910 H 1 noname 0.0626 32 H4 -3.1322 -2.8796 0.3998 H 1 noname 0.0626 33 H5 0.1038 0.8946 -0.1317 H 1 noname 0.0658 34 H6 -2.4479 -4.3668 2.0993 H 1 noname 0.0964 35 H7 -1.0711 -3.1720 2.5905 H 1 noname 0.0964 36 H8 2.2334 0.0683 0.8208 H 1 noname 0.0601 37 H9 2.9108 0.0117 -0.9405 H 1 noname 0.0601 38 H10 -2.9323 -4.3619 4.3158 H 1 noname 0.0902 39 H11 -2.0122 -2.9646 4.9233 H 1 noname 0.0902 40 H12 -3.7901 -2.9646 5.0085 H 1 noname 0.0902 41 H13 -2.5361 -0.9693 4.2471 H 1 noname 0.0902 42 H14 -1.6492 -1.0981 2.7093 H 1 noname 0.0902 43 H15 -3.3681 -0.6359 2.7093 H 1 noname 0.0902 44 H16 -5.0565 -2.8148 3.4067 H 1 noname 0.0902 45 H17 -4.5758 -1.8862 1.9662 H 1 noname 0.0902 46 H18 -4.4424 -3.6612 1.9662 H 1 noname 0.0902 47 H19 -0.7440 1.8263 -0.3207 H 1 noname 0.0372 48 H20 -0.6752 3.5521 -1.0830 H 1 noname 0.0372 49 H21 -2.5392 3.0400 -2.4105 H 1 noname 0.0272 50 H22 -2.6079 1.3142 -1.6482 H 1 noname 0.0272 51 H23 5.0500 1.3358 1.7800 H 1 noname 0.0372 52 H24 4.2888 0.1612 0.5132 H 1 noname 0.0372 53 H25 -3.1073 2.2526 0.4314 H 1 noname 0.0264 54 H26 -3.0386 3.9784 -0.3309 H 1 noname 0.0264 55 H27 5.7372 0.9960 -1.1312 H 1 noname 0.0272 56 H28 6.4984 2.1707 0.1357 H 1 noname 0.0272 57 H29 -5.3458 2.7538 0.0892 H 1 noname 0.0230 58 H30 -5.0219 3.6714 -1.4012 H 1 noname 0.0230 59 H31 -4.8850 1.8967 -1.4012 H 1 noname 0.0230 60 H32 7.3196 0.3435 1.3364 H 1 noname 0.0264 61 H33 6.5584 -0.8311 0.0695 H 1 noname 0.0264 62 H34 9.1602 0.3023 0.1022 H 1 noname 0.0230 63 H35 8.3739 -0.6560 -1.1752 H 1 noname 0.0230 64 H36 8.2266 1.1178 -1.1752 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 2 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 10 13 1 13 11 14 1 14 12 15 1 15 12 16 1 16 12 17 1 17 13 18 2 18 13 19 1 19 14 20 1 20 19 21 1 21 20 22 2 22 20 23 1 23 21 24 1 24 23 25 1 25 24 26 1 26 25 27 1 27 27 28 1 28 6 29 1 29 6 30 1 30 7 31 1 31 7 32 1 32 8 33 1 33 9 34 1 34 9 35 1 35 11 36 1 36 11 37 1 37 15 38 1 38 15 39 1 39 15 40 1 40 16 41 1 41 16 42 1 42 16 43 1 43 17 44 1 44 17 45 1 45 17 46 1 46 19 47 1 47 19 48 1 48 21 49 1 49 21 50 1 50 23 51 1 51 23 52 1 52 24 53 1 53 24 54 1 54 25 55 1 55 25 56 1 56 26 57 1 57 26 58 1 58 26 59 1 59 27 60 1 60 27 61 1 61 28 62 1 62 28 63 1 63 28 64 1 @SUBSTRUCTURE 1 noname 1