@MOLECULE 174547 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 8.1796 5.5691 4.4556 O.2 1 noname -0.2964 2 C1 7.0966 5.7118 3.8479 C.2 1 noname 0.0407 3 N1 6.2613 4.6726 3.7142 N.3 1 noname -0.0703 4 C2 6.7418 7.0108 3.2837 C.3 1 noname 0.0097 5 C3 6.7730 3.3601 3.6528 C.3 1 noname 0.0305 6 C4 4.8707 4.8915 3.6351 C.3 1 noname -0.0054 7 C5 5.6704 2.4142 3.5077 C.2 1 noname -0.0382 8 C6 5.2437 2.0665 2.1873 C.2 1 noname -0.0441 9 C7 5.0723 1.8825 4.6927 C.2 1 noname -0.0441 10 C8 4.1613 1.1488 2.0524 C.2 1 noname -0.0311 11 C9 3.9963 0.9623 4.5383 C.2 1 noname -0.0311 12 C10 3.5205 0.5908 3.2210 C.2 1 noname -0.0290 13 C11 2.4115 -0.2879 3.0251 C.2 1 noname 0.0303 14 N2 2.3194 -1.0444 1.8719 N.2 1 noname -0.2032 15 C12 1.3429 -0.3627 3.9793 C.2 1 noname -0.0091 16 C13 1.2713 -1.8557 1.5699 C.2 1 noname 0.0515 17 C14 0.2579 -1.1994 3.7293 C.2 1 noname -0.0133 18 N3 1.1870 -2.5290 0.3805 N.2 1 noname -0.2299 19 C15 0.2254 -1.9521 2.5263 C.2 1 noname -0.0106 20 C16 0.1208 -3.3352 0.0747 C.2 1 noname 0.0954 21 C17 -0.8393 -2.7984 2.1793 C.2 1 noname 0.0567 22 N4 -0.8447 -3.4423 1.0038 N.2 1 noname -0.2366 23 N5 -0.1167 -4.0306 -1.0823 N.3 1 noname -0.0528 24 N6 -1.9472 -2.9398 2.8736 N.3 1 noname -0.0852 25 C18 0.0919 -3.3785 -2.3632 C.3 1 noname 0.0380 26 C19 -0.7496 -5.3480 -1.0074 C.3 1 noname 0.0299 27 C20 -2.0455 -3.9480 3.8847 C.3 1 noname 0.0365 28 C21 -3.0458 -2.1747 2.3860 C.3 1 noname 0.0284 29 C22 -1.1051 -3.6046 -3.3443 C.3 1 noname 0.0625 30 C23 1.3656 -3.8722 -3.0684 C.3 1 noname -0.0468 31 C24 -2.0871 -5.3545 -1.8065 C.3 1 noname 0.0600 32 C25 -3.4951 -4.5493 3.9676 C.3 1 noname 0.0625 33 C26 -1.6632 -3.3500 5.2401 C.3 1 noname -0.0469 34 C27 -4.1344 -3.1961 1.9121 C.3 1 noname 0.0599 35 O2 -2.2717 -4.2500 -2.7470 O.3 1 noname -0.3783 36 O3 -4.3277 -4.3804 2.7673 O.3 1 noname -0.3783 37 H1 6.5489 7.7171 4.0911 H 1 noname 0.0324 38 H2 7.5644 7.3770 2.6694 H 1 noname 0.0324 39 H3 5.8473 6.9080 2.6694 H 1 noname 0.0324 40 H4 7.3682 3.3087 2.7411 H 1 noname 0.0486 41 H5 7.2395 3.1706 4.6196 H 1 noname 0.0486 42 H6 4.4553 4.9568 4.6407 H 1 noname 0.0399 43 H7 4.6792 5.8225 3.1016 H 1 noname 0.0399 44 H8 4.4024 4.0642 3.1016 H 1 noname 0.0399 45 H9 5.7299 2.4893 1.3082 H 1 noname 0.0626 46 H10 5.4255 2.1698 5.6831 H 1 noname 0.0626 47 H11 3.8230 0.8731 1.0536 H 1 noname 0.0629 48 H12 3.5352 0.5407 5.4315 H 1 noname 0.0629 49 H13 1.3554 0.2201 4.9003 H 1 noname 0.0645 50 H14 -0.5487 -1.2639 4.4596 H 1 noname 0.0632 51 H15 0.1918 -2.3376 -2.0554 H 1 noname 0.0493 52 H16 -0.0619 -6.0296 -1.5081 H 1 noname 0.0459 53 H17 -0.9923 -5.4944 0.0451 H 1 noname 0.0459 54 H18 -1.3219 -4.6983 3.5658 H 1 noname 0.0492 55 H19 -3.4291 -1.6251 3.2457 H 1 noname 0.0459 56 H20 -2.6685 -1.6343 1.5178 H 1 noname 0.0459 57 H21 -1.4647 -2.6188 -3.6396 H 1 noname 0.0582 58 H22 -0.7658 -4.3105 -4.1024 H 1 noname 0.0582 59 H23 2.1062 -4.1592 -2.3220 H 1 noname 0.0247 60 H24 1.1253 -4.7335 -3.6917 H 1 noname 0.0247 61 H25 1.7685 -3.0738 -3.6917 H 1 noname 0.0247 62 H26 -2.0691 -6.2422 -2.4388 H 1 noname 0.0580 63 H27 -2.8869 -5.2203 -1.0782 H 1 noname 0.0580 64 H28 -3.3817 -5.6294 4.0613 H 1 noname 0.0582 65 H29 -4.0240 -3.9880 4.7378 H 1 noname 0.0582 66 H30 -1.4634 -4.1539 5.9486 H 1 noname 0.0247 67 H31 -0.7704 -2.7350 5.1271 H 1 noname 0.0247 68 H32 -2.4835 -2.7350 5.6103 H 1 noname 0.0247 69 H33 -5.0908 -2.6752 1.9598 H 1 noname 0.0580 70 H34 -3.7840 -3.6066 0.9651 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 5 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 4 37 1 42 4 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 6 44 1 49 8 45 1 50 9 46 1 51 10 47 1 52 11 48 1 53 15 49 1 54 17 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 33 68 1 73 34 69 1 74 34 70 1 @SUBSTRUCTURE 1 noname 1