@MOLECULE DB00862 66 69 1 SMALL USER_CHARGES @ATOM 1 S1 -4.5456 -5.1356 0.4812 S 1 noname -0.1166 2 O1 -4.5109 -6.7373 0.5551 O.2 1 noname -0.1975 3 O2 -5.6795 -4.6607 -0.5375 O.2 1 noname -0.1975 4 N1 -4.8128 -4.4655 2.0964 N.3 1 noname 0.0095 5 C1 -2.9818 -4.5243 -0.0302 C.2 1 noname 0.0145 6 C2 -6.2455 -4.0733 2.3436 C.3 1 noname 0.0293 7 C3 -4.0383 -5.2952 3.0870 C.3 1 noname 0.0293 8 C4 -2.3089 -3.5278 0.7307 C.2 1 noname 0.0468 9 C5 -2.4026 -5.0473 -1.2204 C.2 1 noname 0.0298 10 C6 -6.7103 -4.3625 3.8054 C.3 1 noname 0.0124 11 C7 -4.9749 -6.2673 3.8708 C.3 1 noname 0.0124 12 C8 -1.0381 -3.0494 0.2962 C.2 1 noname 0.0243 13 C9 -1.1379 -4.5900 -1.6832 C.2 1 noname 0.0024 14 N2 -6.2658 -5.6846 4.3349 N.3 1 noname -0.3009 15 C10 -0.3547 -2.0589 1.0629 C.2 1 noname 0.0261 16 C11 -0.4804 -3.5944 -0.9093 C.2 1 noname 0.0516 17 C12 -6.2908 -5.6576 5.7964 C.3 1 noname -0.0045 18 N3 0.8617 -1.5658 0.6536 N.2 1 noname -0.1510 19 N4 -0.8672 -1.5696 2.2451 N.3 1 noname 0.0195 20 O3 0.7211 -3.1419 -1.3266 O.3 1 noname -0.2663 21 C13 -7.7143 -5.3682 6.2769 C.3 1 noname -0.0524 22 C14 1.5992 -0.6464 1.3392 C.2 1 noname 0.1160 23 N5 -0.1850 -0.6917 2.9295 N.3 1 noname 0.0091 24 C15 1.7502 -3.9392 -0.7594 C.3 1 noname 0.0506 25 O4 2.7020 -0.2232 0.9302 O.2 1 noname -0.2522 26 C16 1.0177 -0.2132 2.5441 C.2 1 noname -0.0491 27 C17 -0.5088 -0.1240 4.0989 C.2 1 noname -0.0050 28 C18 3.1119 -3.4263 -1.2323 C.3 1 noname -0.0410 29 C19 1.4698 0.6746 3.4943 C.2 1 noname 0.0561 30 N6 0.5010 0.7004 4.4335 N.2 1 noname -0.2290 31 C20 -1.7288 -0.3561 4.8667 C.3 1 noname 0.0546 32 C21 2.7228 1.4240 3.4875 C.3 1 noname 0.0486 33 C22 -1.3656 -0.9077 6.2468 C.3 1 noname -0.0493 34 C23 -2.6440 -1.1510 7.0514 C.3 1 noname -0.0650 35 H1 -6.2754 -2.9915 2.2133 H 1 noname 0.0458 36 H2 -6.8375 -4.7171 1.6931 H 1 noname 0.0458 37 H3 -3.3643 -5.9120 2.4926 H 1 noname 0.0458 38 H4 -3.6339 -4.5887 3.8118 H 1 noname 0.0458 39 H5 -2.7636 -3.1338 1.6396 H 1 noname 0.0647 40 H6 -2.9362 -5.8105 -1.7868 H 1 noname 0.0640 41 H7 -6.2185 -3.6261 4.4410 H 1 noname 0.0444 42 H8 -7.7985 -4.4216 3.7811 H 1 noname 0.0444 43 H9 -5.2648 -7.0480 3.1675 H 1 noname 0.0444 44 H10 -4.4477 -6.5287 4.7883 H 1 noname 0.0444 45 H11 -0.6904 -4.9867 -2.5945 H 1 noname 0.0650 46 H12 -6.0333 -6.6661 6.1198 H 1 noname 0.0427 47 H13 -5.6663 -4.8144 6.0918 H 1 noname 0.0427 48 H14 -1.7602 -1.8600 2.6172 H 1 noname 0.0819 49 H15 -7.7361 -5.3638 7.3667 H 1 noname 0.0243 50 H16 -8.0332 -4.3952 5.9032 H 1 noname 0.0243 51 H17 -8.3878 -6.1395 5.9032 H 1 noname 0.0243 52 H18 1.6836 -3.7777 0.3165 H 1 noname 0.0568 53 H19 1.6042 -4.9380 -1.1706 H 1 noname 0.0568 54 H20 3.7325 -3.1926 -0.3672 H 1 noname 0.0254 55 H21 3.6004 -4.1934 -1.8332 H 1 noname 0.0254 56 H22 2.9730 -2.5276 -1.8332 H 1 noname 0.0254 57 H23 -2.1820 0.6243 5.0129 H 1 noname 0.0345 58 H24 -2.2745 -1.1349 4.3340 H 1 noname 0.0345 59 H25 3.0388 1.6129 4.5134 H 1 noname 0.0296 60 H26 3.4894 0.8454 2.9719 H 1 noname 0.0296 61 H27 2.5757 2.3730 2.9719 H 1 noname 0.0296 62 H28 -0.9054 -1.8825 6.0849 H 1 noname 0.0268 63 H29 -0.8129 -0.1233 6.7638 H 1 noname 0.0268 64 H30 -2.4167 -1.1078 8.1165 H 1 noname 0.0230 65 H31 -3.3794 -0.3850 6.8054 H 1 noname 0.0230 66 H32 -3.0467 -2.1336 6.8054 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 11 14 1 15 12 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 22 25 2 27 22 26 1 28 23 27 1 29 23 26 1 30 24 28 1 31 26 29 2 32 27 30 2 33 27 31 1 34 29 32 1 35 29 30 1 36 31 33 1 37 33 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 10 41 1 45 10 42 1 46 11 43 1 47 11 44 1 48 13 45 1 49 17 46 1 50 17 47 1 51 19 48 1 52 21 49 1 53 21 50 1 54 21 51 1 55 24 52 1 56 24 53 1 57 28 54 1 58 28 55 1 59 28 56 1 60 31 57 1 61 31 58 1 62 32 59 1 63 32 60 1 64 32 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 34 66 1 @SUBSTRUCTURE 1 noname 1