@MOLECULE 251652 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 -6.9129 -4.3932 0.1478 S 1 noname 0.0491 2 O1 -6.8411 -3.1306 1.1114 O.2 1 noname -0.1898 3 O2 -7.8386 -5.5078 0.8026 O.2 1 noname -0.1898 4 C1 -5.2574 -5.0561 -0.0969 C.3 1 noname 0.1178 5 C2 -7.6016 -3.8980 -1.4398 C.3 1 noname 0.0468 6 C3 -5.2756 -6.0176 -1.1955 C.2 1 noname 0.0570 7 C4 -4.2957 -3.9148 -0.4340 C.3 1 noname -0.0376 8 C5 -4.7928 -5.7532 1.1833 C.3 1 noname -0.0376 9 N1 -5.6516 -5.6480 -2.4382 N.2 1 noname -0.2339 10 C6 -4.9038 -7.3514 -0.9935 C.2 1 noname 0.0535 11 C7 -5.6352 -6.4718 -3.5322 C.2 1 noname 0.0576 12 O3 -4.5109 -7.7530 0.2607 O.3 1 noname -0.2541 13 C8 -4.9610 -8.2640 -2.0954 C.2 1 noname 0.0733 14 N2 -5.2578 -7.7659 -3.3420 N.2 1 noname -0.2189 15 C9 -6.0994 -6.0211 -4.8112 C.2 1 noname -0.0003 16 C10 -4.9804 -9.0598 0.6348 C.3 1 noname 0.0719 17 N3 -4.9016 -9.6402 -1.8176 N.3 1 noname -0.0766 18 C11 -6.0524 -6.7833 -6.0249 C.2 1 noname -0.0095 19 C12 -6.7071 -4.7171 -4.9203 C.2 1 noname -0.0156 20 C13 -4.7441 -10.1436 -0.4567 C.3 1 noname 0.0633 21 C14 -5.1437 -10.6302 -2.8467 C.3 1 noname 0.0286 22 C15 -6.5266 -6.2705 -7.2510 C.2 1 noname -0.0870 23 C16 -5.5832 -8.0669 -6.3346 C.2 1 noname -0.0351 24 C17 -7.1964 -4.1964 -6.1453 C.2 1 noname -0.0385 25 C18 -3.3665 -10.8735 -0.5134 C.3 1 noname 0.0650 26 C19 -4.1439 -11.8107 -2.7766 C.3 1 noname 0.0600 27 N4 -6.3486 -7.1577 -8.2378 N.3 1 noname -0.0777 28 C20 -7.1005 -4.9719 -7.3305 C.2 1 noname -0.0311 29 C21 -5.7792 -8.2578 -7.7042 C.2 1 noname -0.1071 30 O4 -3.2442 -11.8468 -1.6098 O.3 1 noname -0.3782 31 C22 -5.4222 -9.4641 -8.4452 C.3 1 noname 0.0065 32 H1 -7.8531 -4.7860 -2.0197 H 1 noname 0.0426 33 H2 -8.5008 -3.3040 -1.2764 H 1 noname 0.0426 34 H3 -6.8679 -3.3040 -1.9848 H 1 noname 0.0426 35 H4 -3.9214 -3.4707 0.4884 H 1 noname 0.0253 36 H5 -3.4597 -4.3038 -1.0152 H 1 noname 0.0253 37 H6 -4.8208 -3.1569 -1.0152 H 1 noname 0.0253 38 H7 -4.8422 -6.8336 1.0472 H 1 noname 0.0253 39 H8 -3.7660 -5.4614 1.4038 H 1 noname 0.0253 40 H9 -5.4392 -5.4614 2.0110 H 1 noname 0.0253 41 H10 -4.3713 -9.3291 1.4977 H 1 noname 0.0589 42 H11 -6.0580 -8.9387 0.7448 H 1 noname 0.0589 43 H12 -6.8014 -4.0932 -4.0316 H 1 noname 0.0630 44 H13 -5.5414 -10.8383 -0.1925 H 1 noname 0.0520 45 H14 -6.1337 -11.0287 -2.6249 H 1 noname 0.0459 46 H15 -4.9646 -10.1073 -3.7862 H 1 noname 0.0459 47 H16 -5.1468 -8.7839 -5.6392 H 1 noname 0.0645 48 H17 -7.6447 -3.2033 -6.1759 H 1 noname 0.0623 49 H18 -2.6154 -10.1150 -0.7339 H 1 noname 0.0583 50 H19 -3.2875 -11.4710 0.3948 H 1 noname 0.0583 51 H20 -4.7457 -12.7141 -2.6783 H 1 noname 0.0580 52 H21 -3.4732 -11.6926 -3.6278 H 1 noname 0.0580 53 H22 -6.5981 -7.0220 -9.2070 H 1 noname 0.1524 54 H23 -7.4600 -4.5786 -8.2814 H 1 noname 0.0642 55 H24 -5.1853 -10.2644 -7.7442 H 1 noname 0.0293 56 H25 -6.2607 -9.7668 -9.0724 H 1 noname 0.0293 57 H26 -4.5539 -9.2616 -9.0724 H 1 noname 0.0293 @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 4 8 1 8 6 9 2 9 6 10 1 10 9 11 1 11 10 12 1 12 10 13 2 13 11 14 2 14 11 15 1 15 12 16 1 16 13 17 1 17 13 14 1 18 15 18 2 19 15 19 1 20 20 16 1 21 17 21 1 22 20 17 1 23 18 22 1 24 18 23 1 25 19 24 2 26 20 25 1 27 21 26 1 28 22 27 1 29 22 28 2 30 23 29 2 31 24 28 1 32 25 30 1 33 26 30 1 34 27 29 1 35 29 31 1 36 5 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 7 36 1 41 7 37 1 42 8 38 1 43 8 39 1 44 8 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 21 46 1 51 23 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 28 54 1 59 31 55 1 60 31 56 1 61 31 57 1 @SUBSTRUCTURE 1 noname 1