@MOLECULE 76966888 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 1.3161 0.6667 -2.8343 S.3 1 noname -0.2278 2 O1 3.0942 -0.9271 1.5867 O.3 1 noname -0.2040 3 O2 5.2012 -1.2684 0.6044 O.2 1 noname -0.2513 4 N1 2.0812 -3.5451 3.8050 N.3 1 noname -0.3009 5 C1 3.9391 2.0447 1.0697 C.3 1 noname -0.0250 6 C2 3.8746 3.3784 0.2283 C.3 1 noname -0.0493 7 C3 5.0174 2.0401 2.2294 C.3 1 noname -0.0493 8 C4 3.9573 0.8004 0.0944 C.3 1 noname 0.0737 9 C5 5.5345 3.4376 2.6763 C.3 1 noname -0.0530 10 C6 5.2313 4.1152 0.0973 C.3 1 noname -0.0530 11 C7 5.9112 4.3755 1.4811 C.3 1 noname -0.0533 12 C8 2.7713 0.7446 -0.8536 C.2 1 noname -0.0164 13 C9 4.1804 -0.5654 0.7665 C.2 1 noname 0.1443 14 C10 0.9652 -2.8281 4.4870 C.3 1 noname -0.0017 15 C11 1.5992 -4.8505 3.2756 C.3 1 noname -0.0017 16 C12 2.1296 -2.7627 2.5786 C.3 1 noname 0.0224 17 C13 1.4492 -5.9995 4.3108 C.3 1 noname -0.0404 18 C14 0.7939 -3.2058 5.9690 C.3 1 noname -0.0404 19 C15 -0.0475 -4.5015 5.9766 C.3 1 noname -0.0520 20 C16 0.7857 -5.8064 5.7069 C.3 1 noname -0.0520 21 C17 1.4408 1.0855 -0.4664 C.2 1 noname -0.0206 22 C18 2.9532 0.4065 -2.2200 C.2 1 noname 0.0164 23 C19 3.4776 -2.1835 2.1082 C.3 1 noname 0.0691 24 C20 0.3927 1.1431 -1.4052 C.2 1 noname 0.0108 25 H1 2.9792 1.9842 1.5825 H 1 noname 0.0314 26 H2 4.6201 1.5065 3.0928 H 1 noname 0.0270 27 H3 5.8858 1.5249 1.8187 H 1 noname 0.0270 28 H4 3.1373 4.0501 0.6680 H 1 noname 0.0270 29 H5 3.4794 3.1637 -0.7646 H 1 noname 0.0270 30 H6 4.8910 0.8695 -0.4786 H 1 noname 0.0462 31 H7 5.0812 5.0640 -0.4180 H 1 noname 0.0266 32 H8 5.8951 3.4521 -0.4574 H 1 noname 0.0266 33 H9 4.7802 3.9232 3.2955 H 1 noname 0.0266 34 H10 6.3927 3.3197 3.3380 H 1 noname 0.0266 35 H11 5.7569 5.4146 1.7720 H 1 noname 0.0266 36 H12 6.9786 4.2609 1.2925 H 1 noname 0.0266 37 H13 0.6527 -4.7043 2.7552 H 1 noname 0.0430 38 H14 2.2973 -5.1952 2.5127 H 1 noname 0.0430 39 H15 0.0331 -3.0162 3.9541 H 1 noname 0.0430 40 H16 1.2102 -1.7671 4.4384 H 1 noname 0.0430 41 H17 0.2486 -2.4154 6.4848 H 1 noname 0.0279 42 H18 1.7805 -3.3460 6.4107 H 1 noname 0.0279 43 H19 1.0205 -6.8746 3.8226 H 1 noname 0.0279 44 H20 2.4672 -6.2924 4.5676 H 1 noname 0.0279 45 H21 1.3885 -1.9650 2.6271 H 1 noname 0.0454 46 H22 1.7816 -3.4051 1.7697 H 1 noname 0.0454 47 H23 0.1794 -6.6804 5.9450 H 1 noname 0.0267 48 H24 1.6263 -5.7371 6.3974 H 1 noname 0.0267 49 H25 -0.8455 -4.4208 5.2385 H 1 noname 0.0267 50 H26 -0.4499 -4.6008 6.9848 H 1 noname 0.0267 51 H27 1.2444 1.2923 0.5129 H 1 noname 0.0634 52 H28 3.8790 -2.8027 1.3060 H 1 noname 0.0586 53 H29 4.1987 -2.0410 2.9131 H 1 noname 0.0586 54 H30 3.7933 0.0993 -2.7103 H 1 noname 0.0742 55 H31 -0.5921 1.3844 -1.2947 H 1 noname 0.0739 @BOND 1 1 22 1 2 1 24 1 3 2 13 1 4 2 23 1 5 3 13 2 6 4 14 1 7 4 15 1 8 4 16 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 25 1 13 6 10 1 14 6 28 1 15 6 29 1 16 7 9 1 17 7 26 1 18 7 27 1 19 8 12 1 20 8 13 1 21 8 30 1 22 9 11 1 23 9 33 1 24 9 34 1 25 10 11 1 26 10 31 1 27 10 32 1 28 11 35 1 29 11 36 1 30 12 21 1 31 12 22 2 32 14 18 1 33 14 39 1 34 14 40 1 35 15 17 1 36 15 37 1 37 15 38 1 38 16 23 1 39 16 45 1 40 16 46 1 41 17 20 1 42 17 43 1 43 17 44 1 44 18 19 1 45 18 41 1 46 18 42 1 47 19 20 1 48 19 49 1 49 19 50 1 50 20 47 1 51 20 48 1 52 21 24 2 53 21 51 1 54 22 54 1 55 23 52 1 56 23 53 1 57 24 55 1 @SUBSTRUCTURE 1 noname 1