@MOLECULE 50040424 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 -2.8319 1.8036 1.4411 S 1 noname 0.0471 2 O1 -2.1059 0.9488 2.5967 O.2 1 noname -0.1908 3 O2 -4.4147 1.5589 1.6105 O.2 1 noname -0.1908 4 C1 -2.2839 1.2013 -0.2198 C.3 1 noname 0.0871 5 C2 -2.4595 3.5980 1.6827 C.3 1 noname 0.0631 6 C3 -1.6904 2.2322 -1.1202 C.2 1 noname -0.0082 7 C4 -1.7712 4.2926 0.4931 C.3 1 noname 0.0065 8 C5 -1.2744 1.8808 -2.4366 C.2 1 noname 0.0519 9 C6 -1.4577 3.5948 -0.7750 C.2 1 noname 0.0269 10 N1 -0.7170 2.7954 -3.2808 N.2 1 noname -0.2253 11 N2 -1.3036 0.6000 -2.9070 N.3 1 noname -0.0896 12 N3 -0.8644 4.4324 -1.6773 N.2 1 noname -0.2454 13 C7 -0.4844 4.0848 -2.9269 C.2 1 noname 0.0940 14 C8 -2.4760 0.0024 -3.5047 C.3 1 noname 0.0281 15 C9 -0.0423 -0.1040 -2.8815 C.3 1 noname 0.0281 16 N4 0.0872 4.9600 -3.7653 N.3 1 noname 0.0662 17 C10 -2.1452 -0.8791 -4.7460 C.3 1 noname 0.0599 18 C11 0.3489 -0.4600 -4.3494 C.3 1 noname 0.0599 19 N5 0.3423 4.3907 -4.8543 N.2 1 noname -0.2721 20 O3 -0.7564 -0.8035 -5.2281 O.3 1 noname -0.3786 21 C12 0.8920 5.0436 -5.8015 C.2 1 noname 0.0144 22 C13 1.1685 4.4266 -6.9816 C.2 1 noname -0.0282 23 C14 1.7678 5.1383 -8.0142 C.2 1 noname -0.0111 24 C15 0.8516 3.0844 -7.1550 C.2 1 noname -0.0111 25 C16 2.0504 4.5078 -9.2203 C.2 1 noname 0.0387 26 C17 1.1342 2.4538 -8.3611 C.2 1 noname 0.0387 27 O4 2.6325 5.1990 -10.2232 O.3 1 noname -0.2651 28 C18 1.7336 3.1656 -9.3938 C.2 1 noname 0.0550 29 O5 0.8265 1.1502 -8.5296 O.3 1 noname -0.2651 30 C19 1.6288 5.7863 -11.0381 C.3 1 noname 0.0424 31 O6 2.0080 2.5532 -10.5652 O.3 1 noname -0.2655 32 C20 1.9264 0.3482 -8.1254 C.3 1 noname 0.0424 33 H1 -1.4413 0.5204 -0.0994 H 1 noname 0.0515 34 H2 -3.1540 0.8944 -0.8001 H 1 noname 0.0515 35 H3 -3.3978 4.1485 1.7503 H 1 noname 0.0467 36 H4 -1.7091 3.7016 2.4664 H 1 noname 0.0467 37 H5 -2.4734 5.0646 0.1784 H 1 noname 0.0345 38 H6 -0.7860 4.5716 0.8669 H 1 noname 0.0345 39 H7 -2.8717 -0.6573 -2.7325 H 1 noname 0.0459 40 H8 -3.0675 0.8486 -3.8542 H 1 noname 0.0459 41 H9 0.6864 0.6093 -2.4964 H 1 noname 0.0459 42 H10 -0.2330 -1.0325 -2.3433 H 1 noname 0.0459 43 H11 0.3003 5.9328 -3.5966 H 1 noname 0.1592 44 H12 -2.2651 -1.9159 -4.4318 H 1 noname 0.0580 45 H13 -2.7387 -0.4878 -5.5722 H 1 noname 0.0580 46 H14 0.7675 0.4434 -4.7928 H 1 noname 0.0580 47 H15 0.9443 -1.3719 -4.3054 H 1 noname 0.0580 48 H16 1.1178 6.0924 -5.6091 H 1 noname 0.0859 49 H17 2.0163 6.1909 -7.8782 H 1 noname 0.0658 50 H18 0.3816 2.5263 -6.3453 H 1 noname 0.0658 51 H19 0.8630 6.2345 -10.4051 H 1 noname 0.0535 52 H20 2.0760 6.5558 -11.6674 H 1 noname 0.0535 53 H21 1.1770 5.0196 -11.6674 H 1 noname 0.0535 54 H22 1.9794 1.6014 -10.4431 H 1 noname 0.2184 55 H23 1.9714 0.3153 -7.0368 H 1 noname 0.0535 56 H24 1.8016 -0.6623 -8.5146 H 1 noname 0.0535 57 H25 2.8503 0.7759 -8.5146 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 5 7 1 7 6 8 2 8 6 9 1 9 7 9 1 10 8 10 1 11 8 11 1 12 9 12 2 13 10 13 2 14 11 14 1 15 11 15 1 16 12 13 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 1 22 18 20 1 23 19 21 2 24 21 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 1 30 25 28 2 31 26 29 1 32 26 28 1 33 27 30 1 34 28 31 1 35 29 32 1 36 4 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 7 37 1 41 7 38 1 42 14 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 21 48 1 52 23 49 1 53 24 50 1 54 30 51 1 55 30 52 1 56 30 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 32 57 1 @SUBSTRUCTURE 1 noname 1