@MOLECULE 245467 56 61 1 SMALL USER_CHARGES @ATOM 1 S1 3.3129 -0.7303 -7.1731 S 1 noname -0.0369 2 O1 3.1229 -0.1338 -5.7115 O.2 1 noname -0.1890 3 O2 3.3735 0.4587 -8.2270 O.2 1 noname -0.1890 4 N1 2.0194 -1.7378 -7.5393 N.3 1 noname 0.1000 5 C1 4.8453 -1.6721 -7.2423 C.3 1 noname 0.0829 6 C2 0.9974 -1.0032 -7.9995 C.2 1 noname 0.0400 7 C3 4.8718 -2.6877 -6.0983 C.3 1 noname -0.0311 8 C4 5.6745 -1.3898 -5.9878 C.3 1 noname -0.0311 9 C5 -0.0082 -0.4519 -7.1565 C.2 1 noname 0.0647 10 C6 0.8153 -0.7024 -9.3661 C.2 1 noname -0.0067 11 O3 0.0710 -0.6800 -5.8283 O.3 1 noname -0.2403 12 N2 -1.0596 0.3043 -7.6310 N.2 1 noname -0.2236 13 C7 -0.2651 0.0830 -9.9200 C.2 1 noname -0.0195 14 C8 -0.6337 -1.8709 -5.5098 C.3 1 noname 0.0441 15 C9 -1.2154 0.5826 -8.9568 C.2 1 noname 0.0000 16 C10 -0.3856 0.3474 -11.3430 C.2 1 noname -0.0325 17 C11 -1.4864 1.1233 -11.8283 C.2 1 noname -0.0104 18 C12 0.5897 -0.1583 -12.2947 C.2 1 noname -0.0271 19 C13 -1.5908 1.3767 -13.1948 C.2 1 noname 0.0152 20 C14 0.5123 0.0768 -13.6885 C.2 1 noname -0.0078 21 C15 -0.5977 0.8547 -14.0925 C.2 1 noname 0.0418 22 C16 -2.6197 2.1592 -13.7149 C.2 1 noname 0.0296 23 N3 -0.7058 1.1428 -15.4113 N.2 1 noname -0.2398 24 N4 -3.6651 2.7508 -13.1211 N.3 1 noname -0.1046 25 C17 -2.6392 2.4511 -15.0707 C.2 1 noname 0.0324 26 C18 -1.6767 1.9202 -15.9524 C.2 1 noname 0.0271 27 C19 -4.2919 3.4450 -14.0907 C.2 1 noname 0.1303 28 C20 -4.0329 2.6646 -11.7627 C.3 1 noname 0.0237 29 N5 -3.6679 3.2713 -15.2802 N.3 1 noname -0.1055 30 O4 -5.3084 4.1514 -13.9166 O.2 1 noname -0.2510 31 C21 -4.9845 1.4828 -11.5660 C.3 1 noname -0.0351 32 C22 -5.5371 2.9083 -11.6252 C.3 1 noname -0.0351 33 C23 -4.0381 3.8507 -16.5112 C.3 1 noname 0.0008 34 H1 1.8640 -2.7343 -7.4856 H 1 noname 0.1504 35 H2 5.1326 -1.7606 -8.2900 H 1 noname 0.0514 36 H3 3.9686 -2.7372 -5.4901 H 1 noname 0.0283 37 H4 5.4558 -3.5897 -6.2813 H 1 noname 0.0283 38 H5 6.7537 -1.4911 -6.1027 H 1 noname 0.0283 39 H6 5.2665 -0.6386 -5.3115 H 1 noname 0.0283 40 H7 1.5658 -1.1072 -10.0451 H 1 noname 0.0648 41 H8 -0.6966 -1.9773 -4.4268 H 1 noname 0.0535 42 H9 -1.6387 -1.8216 -5.9290 H 1 noname 0.0535 43 H10 -0.1068 -2.7281 -5.9290 H 1 noname 0.0535 44 H11 -2.0765 1.1884 -9.2391 H 1 noname 0.0846 45 H12 -2.2463 1.5218 -11.1561 H 1 noname 0.0636 46 H13 1.4327 -0.7515 -11.9406 H 1 noname 0.0629 47 H14 1.2481 -0.3100 -14.3936 H 1 noname 0.0645 48 H15 -1.6832 2.1063 -17.0264 H 1 noname 0.0857 49 H16 -3.1140 3.0395 -11.3119 H 1 noname 0.0476 50 H17 -5.1645 0.8697 -12.4491 H 1 noname 0.0283 51 H18 -4.9686 1.0234 -10.5776 H 1 noname 0.0283 52 H19 -5.8621 3.3284 -10.6733 H 1 noname 0.0283 53 H20 -6.0581 3.1747 -12.5448 H 1 noname 0.0283 54 H21 -4.2551 3.0631 -17.2328 H 1 noname 0.0404 55 H22 -4.9250 4.4684 -16.3698 H 1 noname 0.0404 56 H23 -3.2204 4.4684 -16.8825 H 1 noname 0.0404 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 10 1 10 7 8 1 11 9 11 1 12 9 12 1 13 10 13 2 14 11 14 1 15 12 15 2 16 13 16 1 17 13 15 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 1 23 19 22 2 24 20 21 1 25 21 23 2 26 22 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 24 28 1 31 25 29 1 32 25 26 2 33 27 30 2 34 27 29 1 35 28 31 1 36 28 32 1 37 29 33 1 38 31 32 1 39 4 34 1 40 5 35 1 41 7 36 1 42 7 37 1 43 8 38 1 44 8 39 1 45 10 40 1 46 14 41 1 47 14 42 1 48 14 43 1 49 15 44 1 50 17 45 1 51 18 46 1 52 20 47 1 53 26 48 1 54 28 49 1 55 31 50 1 56 31 51 1 57 32 52 1 58 32 53 1 59 33 54 1 60 33 55 1 61 33 56 1 @SUBSTRUCTURE 1 noname 1