@MOLECULE 125291 59 63 1 SMALL USER_CHARGES @ATOM 1 S1 4.3965 -9.9355 1.7954 S 1 noname -0.0336 2 O1 4.4720 -10.2869 3.3443 O.2 1 noname -0.1969 3 O2 5.8134 -10.1968 1.1230 O.2 1 noname -0.1969 4 C1 3.9646 -8.2715 1.6021 C.2 1 noname 0.0072 5 C2 3.1565 -10.9731 1.0045 C.3 1 noname 0.0505 6 C3 4.4340 -7.3233 2.5676 C.2 1 noname 0.0116 7 C4 3.1533 -7.8989 0.4846 C.2 1 noname 0.0116 8 C5 4.0753 -5.9463 2.4055 C.2 1 noname -0.0368 9 C6 2.8038 -6.5258 0.3370 C.2 1 noname -0.0368 10 C7 3.2617 -5.5426 1.2948 C.2 1 noname -0.0197 11 C8 2.9271 -4.0879 1.2041 C.3 1 noname 0.0449 12 C9 2.0862 -3.6930 0.0586 C.2 1 noname -0.0385 13 C10 2.7262 -3.4555 -1.1737 C.2 1 noname 0.0051 14 C11 0.6704 -3.7509 0.1341 C.2 1 noname -0.0133 15 N1 1.9507 -3.3498 -2.2767 N.2 1 noname -0.2511 16 C12 -0.1425 -3.6004 -1.0211 C.2 1 noname 0.0019 17 C13 0.5782 -3.4101 -2.2532 C.2 1 noname 0.0491 18 C14 -1.5743 -3.6404 -0.9015 C.2 1 noname 0.0642 19 N2 -0.0380 -3.1575 -3.4442 N.3 1 noname 0.0104 20 N3 -2.1776 -4.5288 -0.0331 N.2 1 noname -0.2502 21 C15 -2.4690 -2.8458 -1.6655 C.2 1 noname 0.0372 22 C16 0.2260 -2.0902 -4.2553 C.2 1 noname -0.0102 23 C17 -3.5251 -4.7584 0.0681 C.2 1 noname 0.0550 24 N4 -2.3214 -1.8080 -2.4962 N.2 1 noname -0.2203 25 C18 -3.8289 -3.1435 -1.6139 C.2 1 noname 0.1148 26 C19 -0.4868 -1.9269 -5.4845 C.2 1 noname 0.0076 27 C20 1.1877 -1.0880 -3.8922 C.2 1 noname -0.0266 28 N5 -4.3500 -4.0687 -0.7672 N.2 1 noname -0.2293 29 C21 -4.0579 -5.7102 1.0386 C.3 1 noname 0.0663 30 C22 -3.5413 -1.5466 -3.0078 C.2 1 noname -0.0476 31 N6 -4.4732 -2.3686 -2.4888 N.3 1 noname 0.0020 32 N7 -0.2010 -0.8205 -6.2709 N.2 1 noname -0.2277 33 C23 1.4783 0.0395 -4.7088 C.2 1 noname 0.0027 34 C24 0.7394 0.1304 -5.9141 C.2 1 noname 0.0325 35 O3 0.9591 1.1759 -6.7394 O.3 1 noname -0.2487 36 C25 0.0875 2.2425 -6.3944 C.3 1 noname 0.0440 37 H1 2.5599 -11.4723 1.7679 H 1 noname 0.0430 38 H2 2.5082 -10.3551 0.3832 H 1 noname 0.0430 39 H3 3.6505 -11.7202 0.3832 H 1 noname 0.0430 40 H4 5.0508 -7.6428 3.4076 H 1 noname 0.0638 41 H5 2.8105 -8.6417 -0.2356 H 1 noname 0.0638 42 H6 4.4213 -5.2060 3.1269 H 1 noname 0.0626 43 H7 2.1856 -6.2272 -0.5096 H 1 noname 0.0626 44 H8 2.3267 -3.8679 2.0869 H 1 noname 0.0366 45 H9 3.8769 -3.5760 1.0495 H 1 noname 0.0366 46 H10 3.8071 -3.3549 -1.2725 H 1 noname 0.0842 47 H11 0.1962 -3.9149 1.1018 H 1 noname 0.0634 48 H12 -0.7446 -3.8116 -3.7492 H 1 noname 0.1358 49 H13 -1.2409 -2.6393 -5.8189 H 1 noname 0.0857 50 H14 1.7244 -1.1881 -2.9488 H 1 noname 0.0641 51 H15 -3.8568 -5.3510 2.0478 H 1 noname 0.0312 52 H16 -5.1339 -5.8104 0.8962 H 1 noname 0.0312 53 H17 -3.5806 -6.6798 0.8962 H 1 noname 0.0312 54 H18 -3.7474 -0.7710 -3.7455 H 1 noname 0.1013 55 H19 -5.4580 -2.3981 -2.7112 H 1 noname 0.1552 56 H20 2.2206 0.7868 -4.4286 H 1 noname 0.0667 57 H21 0.0225 2.3221 -5.3092 H 1 noname 0.0535 58 H22 0.4747 3.1753 -6.8045 H 1 noname 0.0535 59 H23 -0.9037 2.0490 -6.8045 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 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 1 26 21 25 2 27 22 26 2 28 22 27 1 29 23 28 2 30 23 29 1 31 24 30 2 32 25 31 1 33 25 28 1 34 26 32 1 35 27 33 2 36 30 31 1 37 32 34 2 38 33 34 1 39 34 35 1 40 35 36 1 41 5 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 7 41 1 46 8 42 1 47 9 43 1 48 11 44 1 49 11 45 1 50 13 46 1 51 14 47 1 52 19 48 1 53 26 49 1 54 27 50 1 55 29 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 31 55 1 60 33 56 1 61 36 57 1 62 36 58 1 63 36 59 1 @SUBSTRUCTURE 1 noname 1