@MOLECULE 251614 63 68 1 SMALL USER_CHARGES @ATOM 1 S1 -7.3198 -5.1984 -1.1069 S 1 noname 0.0495 2 O1 -7.3743 -6.2455 0.0884 O.2 1 noname -0.1896 3 O2 -8.7071 -4.4270 -1.1993 O.2 1 noname -0.1896 4 C1 -5.9949 -4.0168 -0.8095 C.3 1 noname 0.1277 5 C2 -7.0126 -6.0679 -2.6527 C.3 1 noname 0.0469 6 C3 -4.7573 -4.8284 -0.7553 C.2 1 noname 0.0572 7 C4 -6.0273 -3.1233 -2.0960 C.3 1 noname -0.0016 8 C5 -6.2914 -3.3583 0.5707 C.3 1 noname -0.0016 9 N1 -3.7592 -4.4717 0.0827 N.2 1 noname -0.2342 10 C6 -4.6219 -5.9810 -1.5357 C.2 1 noname 0.0531 11 C7 -6.5485 -1.6810 -1.8005 C.3 1 noname 0.0488 12 C8 -5.8211 -1.8790 0.5593 C.3 1 noname 0.0488 13 C9 -2.6281 -5.1714 0.2827 C.2 1 noname 0.0575 14 O3 -5.6283 -6.4200 -2.3844 O.3 1 noname -0.2541 15 C10 -3.3905 -6.6774 -1.4291 C.2 1 noname 0.0732 16 O4 -6.1976 -1.0397 -0.5521 O.3 1 noname -0.3811 17 N2 -2.4792 -6.2746 -0.4877 N.2 1 noname -0.2194 18 C11 -1.6438 -4.7017 1.2069 C.2 1 noname -0.0063 19 C12 -5.1830 -6.9429 -3.6548 C.3 1 noname 0.0719 20 N3 -3.1211 -7.6537 -2.3715 N.3 1 noname -0.0766 21 C13 -0.4875 -5.4549 1.5854 C.2 1 noname 0.0007 22 C14 -1.7625 -3.3886 1.7769 C.2 1 noname -0.0024 23 C15 -4.0340 -7.9669 -3.4724 C.3 1 noname 0.0633 24 C16 -1.8562 -8.3654 -2.3740 C.3 1 noname 0.0286 25 C17 0.4798 -4.9208 2.4601 C.2 1 noname -0.0502 26 C18 -0.0433 -6.7306 1.2464 C.2 1 noname -0.0406 27 C19 -0.7906 -2.8463 2.6550 C.2 1 noname -0.0014 28 C20 -4.5179 -9.4115 -3.1916 C.3 1 noname 0.0650 29 C21 -2.1006 -9.9026 -2.4778 C.3 1 noname 0.0600 30 N4 1.4582 -5.8177 2.6464 N.3 1 noname -0.0682 31 C22 0.3510 -3.6181 3.0035 C.2 1 noname 0.0315 32 C23 1.1620 -6.9148 1.9219 C.2 1 noname -0.1215 33 O5 -3.3703 -10.3176 -3.0971 O.3 1 noname -0.3782 34 O6 1.2921 -3.1211 3.8339 O.3 1 noname -0.2672 35 C24 2.2828 -2.4435 3.0751 C.3 1 noname 0.0424 36 H1 -7.0474 -7.1432 -2.4778 H 1 noname 0.0426 37 H2 -7.7751 -5.7935 -3.3817 H 1 noname 0.0426 38 H3 -6.0293 -5.7935 -3.0347 H 1 noname 0.0426 39 H4 -4.9912 -3.0112 -2.4156 H 1 noname 0.0313 40 H5 -6.7578 -3.5781 -2.7649 H 1 noname 0.0313 41 H6 -7.3753 -3.3405 0.6843 H 1 noname 0.0313 42 H7 -5.6748 -3.8763 1.3052 H 1 noname 0.0313 43 H8 -6.0883 -1.0319 -2.5454 H 1 noname 0.0567 44 H9 -7.6342 -1.7558 -1.7389 H 1 noname 0.0567 45 H10 -6.3051 -1.3975 1.4090 H 1 noname 0.0567 46 H11 -4.7334 -1.9042 0.4940 H 1 noname 0.0567 47 H12 -6.0422 -7.4792 -4.0575 H 1 noname 0.0589 48 H13 -4.7776 -6.0836 -4.1889 H 1 noname 0.0589 49 H14 -2.6297 -2.7755 1.5318 H 1 noname 0.0631 50 H15 -3.4746 -7.8833 -4.4042 H 1 noname 0.0520 51 H16 -1.3477 -8.0457 -3.2836 H 1 noname 0.0459 52 H17 -1.4100 -8.1630 -1.4003 H 1 noname 0.0459 53 H18 -0.5392 -7.4416 0.5855 H 1 noname 0.0643 54 H19 -0.9203 -1.8426 3.0597 H 1 noname 0.0651 55 H20 -4.9802 -9.4185 -2.2046 H 1 noname 0.0583 56 H21 -5.0845 -9.7443 -4.0612 H 1 noname 0.0583 57 H22 -1.3363 -10.2926 -3.1500 H 1 noname 0.0580 58 H23 -2.1686 -10.2747 -1.4555 H 1 noname 0.0580 59 H24 2.2733 -5.6897 3.2289 H 1 noname 0.1523 60 H25 1.7924 -7.8034 1.8879 H 1 noname 0.0789 61 H26 2.9896 -1.9601 3.7496 H 1 noname 0.0535 62 H27 2.8121 -3.1598 2.4466 H 1 noname 0.0535 63 H28 1.8073 -1.6905 2.4466 H 1 noname 0.0535 @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 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 16 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 17 1 22 18 21 2 23 18 22 1 24 23 19 1 25 20 24 1 26 23 20 1 27 21 25 1 28 21 26 1 29 22 27 2 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 2 34 26 32 2 35 27 31 1 36 28 33 1 37 29 33 1 38 30 32 1 39 31 34 1 40 34 35 1 41 5 36 1 42 5 37 1 43 5 38 1 44 7 39 1 45 7 40 1 46 8 41 1 47 8 42 1 48 11 43 1 49 11 44 1 50 12 45 1 51 12 46 1 52 19 47 1 53 19 48 1 54 22 49 1 55 23 50 1 56 24 51 1 57 24 52 1 58 26 53 1 59 27 54 1 60 28 55 1 61 28 56 1 62 29 57 1 63 29 58 1 64 30 59 1 65 32 60 1 66 35 61 1 67 35 62 1 68 35 63 1 @SUBSTRUCTURE 1 noname 1