@MOLECULE 136747 61 66 1 SMALL USER_CHARGES @ATOM 1 O1 1.8543 -5.4930 1.1976 O.2 1 noname -0.2522 2 C1 1.7182 -5.9007 0.0238 C.2 1 noname 0.0503 3 O2 0.4880 -5.9730 -0.5273 O.3 1 noname -0.2025 4 N1 2.7936 -6.2659 -0.6875 N.3 1 noname -0.0285 5 C2 -0.5267 -5.0669 -0.1203 C.3 1 noname 0.0467 6 C3 2.6200 -6.7538 -2.0952 C.3 1 noname 0.0099 7 C4 4.1556 -6.1820 -0.0666 C.3 1 noname 0.0099 8 C5 3.7774 -7.6329 -2.6392 C.3 1 noname -0.0190 9 C6 5.3094 -6.0451 -1.0932 C.3 1 noname -0.0190 10 C7 5.2051 -7.1636 -2.1843 C.3 1 noname 0.0498 11 N2 5.9987 -8.3098 -1.8566 N.3 1 noname 0.0477 12 N3 6.2720 -8.7833 -0.6628 N.2 1 noname -0.2883 13 C8 6.5974 -9.0708 -2.7773 C.2 1 noname 0.1132 14 C9 7.0710 -9.8625 -0.7286 C.2 1 noname 0.0336 15 N4 6.5926 -9.0263 -4.1341 N.2 1 noname -0.2414 16 C10 7.2907 -10.0459 -2.0911 C.2 1 noname -0.0153 17 C11 7.2871 -9.9355 -4.8890 C.2 1 noname 0.0748 18 C12 8.0140 -10.9813 -2.8488 C.2 1 noname 0.0578 19 N5 7.9906 -10.8675 -4.1956 N.2 1 noname -0.2569 20 C13 7.3218 -9.9887 -6.3009 C.2 1 noname 0.0021 21 N6 8.6301 -12.0422 -2.3934 N.3 1 noname -0.0868 22 C14 8.0428 -11.0402 -6.9839 C.2 1 noname 0.0376 23 C15 6.6322 -8.9785 -7.0367 C.2 1 noname 0.0014 24 C16 10.0134 -11.9619 -2.0317 C.3 1 noname 0.0281 25 C17 7.9080 -13.2672 -2.5638 C.3 1 noname 0.0281 26 C18 8.0386 -11.0038 -8.3941 C.2 1 noname 0.0516 27 C19 6.6269 -8.9446 -8.4566 C.2 1 noname 0.0108 28 C20 10.7923 -13.2909 -2.3713 C.3 1 noname 0.0599 29 C21 8.7085 -14.1403 -3.5795 C.3 1 noname 0.0599 30 N7 8.6145 -11.8203 -9.2829 N.2 1 noname -0.1997 31 C22 7.3562 -9.9888 -9.0796 C.2 1 noname 0.0399 32 O3 10.1699 -14.1338 -3.4032 O.3 1 noname -0.3786 33 C23 8.3038 -11.3313 -10.5019 C.2 1 noname 0.1321 34 O4 7.5362 -10.2135 -10.3955 O.3 1 noname -0.3519 35 N8 8.6987 -11.8743 -11.6616 N.3 1 noname -0.0643 36 H1 -0.5666 -5.0312 0.9684 H 1 noname 0.0536 37 H2 -0.3034 -4.0731 -0.5084 H 1 noname 0.0536 38 H3 -1.4890 -5.4007 -0.5084 H 1 noname 0.0536 39 H4 1.7401 -7.3963 -2.0617 H 1 noname 0.0437 40 H5 2.6121 -5.8503 -2.7049 H 1 noname 0.0437 41 H6 4.1478 -5.2594 0.5137 H 1 noname 0.0437 42 H7 4.3000 -7.1395 0.4340 H 1 noname 0.0437 43 H8 3.6294 -8.6180 -2.1966 H 1 noname 0.0299 44 H9 3.7521 -7.5126 -3.7222 H 1 noname 0.0299 45 H10 5.1566 -5.0937 -1.6028 H 1 noname 0.0299 46 H11 6.2332 -6.2270 -0.5440 H 1 noname 0.0299 47 H12 5.6834 -6.7148 -3.0549 H 1 noname 0.0528 48 H13 7.4470 -10.4440 0.1132 H 1 noname 0.0865 49 H14 8.5712 -11.8328 -6.4541 H 1 noname 0.0653 50 H15 6.0897 -8.2043 -6.4942 H 1 noname 0.0631 51 H16 10.4131 -11.1676 -2.6621 H 1 noname 0.0459 52 H17 10.0043 -11.8452 -0.9480 H 1 noname 0.0459 53 H18 7.9256 -13.7599 -1.5917 H 1 noname 0.0459 54 H19 6.9563 -12.9902 -3.0173 H 1 noname 0.0459 55 H20 6.1030 -8.1760 -9.0248 H 1 noname 0.0651 56 H21 11.7467 -12.9965 -2.8079 H 1 noname 0.0580 57 H22 10.7711 -13.9091 -1.4739 H 1 noname 0.0580 58 H23 8.4195 -15.1754 -3.3971 H 1 noname 0.0580 59 H24 8.5535 -13.6964 -4.5629 H 1 noname 0.0580 60 H25 8.0195 -12.0789 -12.3805 H 1 noname 0.1278 61 H26 9.6755 -12.0789 -11.8167 H 1 noname 0.1278 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 24 28 1 31 25 29 1 32 26 30 1 33 26 31 2 34 27 31 1 35 28 32 1 36 29 32 1 37 30 33 2 38 31 34 1 39 33 35 1 40 33 34 1 41 5 36 1 42 5 37 1 43 5 38 1 44 6 39 1 45 6 40 1 46 7 41 1 47 7 42 1 48 8 43 1 49 8 44 1 50 9 45 1 51 9 46 1 52 10 47 1 53 14 48 1 54 22 49 1 55 23 50 1 56 24 51 1 57 24 52 1 58 25 53 1 59 25 54 1 60 27 55 1 61 28 56 1 62 28 57 1 63 29 58 1 64 29 59 1 65 35 60 1 66 35 61 1 @SUBSTRUCTURE 1 noname 1