@MOLECULE DB04244 65 67 1 SMALL USER_CHARGES @ATOM 1 S1 6.5055 3.0031 7.8859 S 1 noname -0.0914 2 O1 6.8195 4.5632 7.7122 O.2 1 noname -0.1897 3 O2 4.9315 2.7695 8.1031 O.2 1 noname -0.1897 4 N1 7.0670 2.1235 6.4671 N.3 1 noname 0.0081 5 C1 7.3684 2.3717 9.2875 C.2 1 noname 0.0744 6 C2 6.0468 2.2296 5.4246 C.3 1 noname 0.0414 7 N2 7.3627 1.0105 9.5484 N.2 1 noname -0.1880 8 C3 8.0496 3.2731 10.1429 C.2 1 noname 0.0416 9 C4 6.5181 1.4896 4.1798 C.3 1 noname 0.0875 10 C5 7.9940 0.4234 10.6235 C.2 1 noname 0.0186 11 C6 8.7122 2.6998 11.2613 C.2 1 noname -0.0180 12 O3 7.7059 2.1102 3.7024 O.3 1 noname -0.3897 13 C7 5.4174 1.5628 3.1219 C.3 1 noname 0.0688 14 C8 8.6886 1.2917 11.5052 C.2 1 noname -0.0029 15 N3 5.8416 0.9074 1.9934 N.2 1 noname -0.2272 16 C9 5.1041 0.8954 0.9562 C.2 1 noname 0.0217 17 O4 3.9235 1.4857 0.9709 O.3 1 noname -0.2635 18 C10 5.5677 0.2351 -0.2266 C.3 1 noname 0.0483 19 C11 4.6633 -0.9221 -0.4888 C.2 1 noname -0.0456 20 C12 5.7969 1.3037 -1.3458 C.3 1 noname -0.0364 21 C13 3.5025 -0.7440 -1.2742 C.2 1 noname -0.0398 22 C14 4.9133 -2.2255 0.0575 C.2 1 noname -0.0527 23 C15 6.2930 0.6122 -2.6173 C.3 1 noname -0.0461 24 C16 2.6201 -1.8078 -1.6062 C.2 1 noname -0.0385 25 C17 4.0618 -3.3506 -0.1796 C.2 1 noname -0.0552 26 C18 6.5172 1.6574 -3.7119 C.3 1 noname -0.0627 27 C19 7.6096 -0.1101 -2.3244 C.3 1 noname -0.0627 28 C20 1.4957 -1.5301 -2.4861 C.2 1 noname -0.0409 29 C21 2.9455 -3.0966 -1.0217 C.2 1 noname -0.0471 30 C22 0.5789 -2.5954 -2.8023 C.2 1 noname -0.0476 31 C23 1.2443 -0.2088 -3.0633 C.2 1 noname -0.0476 32 C24 -0.5484 -2.3883 -3.6429 C.2 1 noname -0.0576 33 C25 0.1286 0.0413 -3.9075 C.2 1 noname -0.0576 34 C26 -0.7296 -1.0683 -4.1643 C.2 1 noname -0.0606 35 H1 7.9073 1.6000 6.2671 H 1 noname 0.1444 36 H2 5.1702 1.7053 5.8052 H 1 noname 0.0470 37 H3 5.9818 3.2879 5.1719 H 1 noname 0.0470 38 H4 8.0632 4.3461 9.9514 H 1 noname 0.0656 39 H5 6.7951 0.4564 4.3891 H 1 noname 0.0633 40 H6 7.9470 -0.6561 10.7668 H 1 noname 0.0839 41 H7 9.2501 3.3544 11.9471 H 1 noname 0.0624 42 H8 8.2423 2.3905 4.4477 H 1 noname 0.2105 43 H9 4.5570 0.9932 3.4730 H 1 noname 0.0543 44 H10 5.2952 2.6019 2.8162 H 1 noname 0.0543 45 H11 9.2047 0.8767 12.3710 H 1 noname 0.0638 46 H12 3.6463 1.6243 1.8795 H 1 noname 0.2195 47 H13 6.5302 -0.2480 -0.0587 H 1 noname 0.0440 48 H14 4.8233 1.7302 -1.5875 H 1 noname 0.0280 49 H15 6.6076 1.9510 -1.0113 H 1 noname 0.0280 50 H16 3.2779 0.2579 -1.6400 H 1 noname 0.0632 51 H17 5.7940 -2.3680 0.6839 H 1 noname 0.0625 52 H18 5.5488 -0.1105 -2.9519 H 1 noname 0.0297 53 H19 4.2506 -4.3337 0.2517 H 1 noname 0.0622 54 H20 6.7112 1.1550 -4.6596 H 1 noname 0.0233 55 H21 5.6281 2.2808 -3.8066 H 1 noname 0.0233 56 H22 7.3719 2.2808 -3.4495 H 1 noname 0.0233 57 H23 7.7498 -0.1870 -1.2462 H 1 noname 0.0233 58 H24 7.5805 -1.1092 -2.7592 H 1 noname 0.0233 59 H25 8.4365 0.4514 -2.7592 H 1 noname 0.0233 60 H26 2.2962 -3.9461 -1.2331 H 1 noname 0.0629 61 H27 0.7436 -3.5916 -2.3917 H 1 noname 0.0629 62 H28 1.9163 0.6240 -2.8556 H 1 noname 0.0629 63 H29 -1.2381 -3.1997 -3.8756 H 1 noname 0.0622 64 H30 -0.0582 1.0271 -4.3335 H 1 noname 0.0622 65 H31 -1.5908 -0.8938 -4.8092 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 9 13 1 13 10 14 2 14 11 14 1 15 13 15 1 16 15 16 2 17 16 17 1 18 16 18 1 19 18 19 1 20 18 20 1 21 19 21 2 22 19 22 1 23 20 23 1 24 21 24 1 25 22 25 2 26 23 26 1 27 23 27 1 28 24 28 1 29 24 29 2 30 25 29 1 31 28 30 2 32 28 31 1 33 30 32 1 34 31 33 2 35 32 34 2 36 33 34 1 37 4 35 1 38 6 36 1 39 6 37 1 40 8 38 1 41 9 39 1 42 10 40 1 43 11 41 1 44 12 42 1 45 13 43 1 46 13 44 1 47 14 45 1 48 17 46 1 49 18 47 1 50 20 48 1 51 20 49 1 52 21 50 1 53 22 51 1 54 23 52 1 55 25 53 1 56 26 54 1 57 26 55 1 58 26 56 1 59 27 57 1 60 27 58 1 61 27 59 1 62 29 60 1 63 30 61 1 64 31 62 1 65 32 63 1 66 33 64 1 67 34 65 1 @SUBSTRUCTURE 1 noname 1