@MOLECULE 76965109 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 1.2792 -0.1279 -4.3455 S.3 1 noname -0.0111 2 O1 3.3694 6.1072 -4.1417 O.3 1 noname -0.2742 3 O2 0.8381 -1.6860 -0.9980 O.2 1 noname -0.2838 4 O3 1.2676 -2.7589 -5.2603 O.2 1 noname -0.2742 5 O4 3.9288 12.6055 -6.9704 O.3 1 noname -0.1777 6 O5 0.4541 12.3949 -11.2027 O.3 1 noname -0.2788 7 N1 2.0800 -2.1529 -3.0180 N.3 1 noname 0.0878 8 N2 2.3599 9.4348 -3.6252 N.3 1 noname -0.0947 9 N3 1.9300 11.6720 -3.5135 N.2 1 noname -0.2417 10 N4 2.6642 13.2100 -5.0867 N.2 1 noname -0.2231 11 C1 1.3380 0.1735 -2.5379 C.3 1 noname 0.0916 12 C2 2.5674 0.9958 -2.0350 C.3 1 noname -0.0070 13 C3 2.7699 2.3609 -2.5753 C.2 1 noname -0.0650 14 C4 1.3604 -1.2839 -2.0601 C.2 1 noname 0.0909 15 C5 3.9987 3.0265 -2.2407 C.2 1 noname -0.0470 16 C6 1.8199 2.9059 -3.4988 C.2 1 noname -0.0470 17 C7 2.8628 8.2358 -4.1575 C.3 1 noname 0.0282 18 C8 3.2665 4.8169 -3.7258 C.2 1 noname 0.0000 19 C9 2.6623 7.0293 -3.2986 C.3 1 noname 0.0665 20 C10 4.2686 4.2810 -2.8472 C.2 1 noname -0.0291 21 C11 2.0787 4.1334 -4.1301 C.2 1 noname -0.0291 22 C12 1.5166 -1.9314 -4.3571 C.2 1 noname 0.0849 23 C13 2.5227 10.6502 -4.2104 C.2 1 noname 0.0544 24 C14 1.0060 9.2609 -3.2719 C.3 1 noname -0.0069 25 C15 3.2461 10.9006 -5.4387 C.2 1 noname 0.0339 26 C16 3.2813 12.2553 -5.8388 C.2 1 noname 0.0769 27 C17 1.9756 12.9731 -3.9169 C.2 1 noname 0.0621 28 C18 3.0728 12.5536 -8.0131 C.2 1 noname -0.0068 29 C19 3.5143 12.8745 -9.2914 C.2 1 noname -0.0108 30 C20 1.7499 12.1794 -7.8082 C.2 1 noname -0.0108 31 C21 1.3101 12.4468 -10.1601 C.2 1 noname -0.0045 32 C22 2.6330 12.8211 -10.3649 C.2 1 noname -0.0180 33 C23 0.8685 12.1260 -8.8817 C.2 1 noname -0.0180 34 C24 0.4842 11.0960 -11.7757 C.3 1 noname 0.0423 35 H1 0.4180 0.6475 -2.2036 H 1 noname 0.0521 36 H2 2.5580 1.0339 -0.9457 H 1 noname 0.0332 37 H3 3.4825 0.4586 -2.2841 H 1 noname 0.0332 38 H4 4.6591 2.6087 -1.5851 H 1 noname 0.0626 39 H5 0.9555 2.4023 -3.6979 H 1 noname 0.0626 40 H6 2.4216 8.0606 -5.1387 H 1 noname 0.0459 41 H7 3.9190 8.3614 -4.3954 H 1 noname 0.0459 42 H8 1.6043 6.7676 -3.2810 H 1 noname 0.0585 43 H9 3.0791 7.1022 -2.2940 H 1 noname 0.0585 44 H10 5.1388 4.7816 -2.6666 H 1 noname 0.0650 45 H11 1.4528 4.5162 -4.8386 H 1 noname 0.0650 46 H12 2.8006 -2.7643 -2.7992 H 1 noname 0.1409 47 H13 0.6158 10.1911 -2.8590 H 1 noname 0.0398 48 H14 0.4318 8.9872 -4.1571 H 1 noname 0.0398 49 H15 0.9237 8.4698 -2.5266 H 1 noname 0.0398 50 H16 3.6952 10.1574 -5.9738 H 1 noname 0.0701 51 H17 1.5293 13.7222 -3.3876 H 1 noname 0.1063 52 H18 4.4851 13.1491 -9.4417 H 1 noname 0.0651 53 H19 1.4259 11.9440 -6.8701 H 1 noname 0.0651 54 H20 2.9570 13.0565 -11.3030 H 1 noname 0.0651 55 H21 -0.1022 11.8514 -8.7314 H 1 noname 0.0651 56 H22 -0.2070 11.0541 -12.6175 H 1 noname 0.0535 57 H23 0.1890 10.3615 -11.0264 H 1 noname 0.0535 58 H24 1.4935 10.8754 -12.1229 H 1 noname 0.0535 @BOND 1 1 11 1 2 1 22 1 3 2 18 1 4 2 19 1 5 3 14 2 6 4 22 2 7 5 26 1 8 5 28 1 9 6 31 1 10 6 34 1 11 7 14 1 12 7 22 1 13 7 46 1 14 8 17 1 15 8 23 1 16 8 24 1 17 9 23 1 18 9 27 2 19 10 26 2 20 10 27 1 21 11 12 1 22 11 14 1 23 11 35 1 24 12 13 1 25 12 36 1 26 12 37 1 27 13 15 2 28 13 16 1 29 15 20 1 30 15 38 1 31 16 21 2 32 16 39 1 33 17 19 1 34 17 40 1 35 17 41 1 36 18 20 2 37 18 21 1 38 19 42 1 39 19 43 1 40 20 44 1 41 21 45 1 42 23 25 2 43 24 47 1 44 24 48 1 45 24 49 1 46 25 26 1 47 25 50 1 48 27 51 1 49 28 29 2 50 28 30 1 51 29 32 1 52 29 52 1 53 30 33 2 54 30 53 1 55 31 32 2 56 31 33 1 57 32 54 1 58 33 55 1 59 34 56 1 60 34 57 1 61 34 58 1 @SUBSTRUCTURE 1 noname 1