@MOLECULE 50208517 44 48 1 SMALL USER_CHARGES @ATOM 1 S1 1.6294 -1.3273 -0.0129 S.3 1 noname -0.0823 2 C1 1.2852 -2.4218 -1.3393 C.2 1 noname 0.0237 3 C2 0.7406 0.1443 -0.1229 C.2 1 noname -0.0011 4 C3 0.8583 -1.8545 -2.5861 C.2 1 noname 0.0059 5 C4 1.5369 -3.8403 -1.1930 C.2 1 noname 0.0029 6 C5 0.3097 0.7091 -1.3595 C.2 1 noname -0.0008 7 C6 0.6048 0.8212 1.1211 C.2 1 noname -0.0285 8 S2 0.4432 -0.1624 -2.8818 S.3 1 noname -0.0881 9 C7 0.7787 -2.6935 -3.7263 C.2 1 noname -0.0222 10 C8 1.8904 -4.5397 0.0455 C.2 1 noname 0.0180 11 C9 1.4419 -4.6236 -2.3936 C.2 1 noname -0.0251 12 C10 -0.2108 2.0396 -1.3729 C.2 1 noname -0.0288 13 C11 0.0683 2.1350 1.0959 C.2 1 noname -0.0511 14 C12 1.0803 -4.0722 -3.6473 C.2 1 noname -0.0441 15 O1 2.1709 -5.8813 0.0301 O.3 1 noname -0.2009 16 C13 1.9885 -3.9653 1.3517 C.2 1 noname 0.0709 17 C14 -0.3191 2.7437 -0.1348 C.2 1 noname -0.0508 18 C15 2.5472 -6.6498 1.1081 C.2 1 noname -0.0532 19 C16 2.3809 -4.6988 2.4983 C.2 1 noname 0.0970 20 N1 2.8515 -7.8943 0.8130 N.3 1 noname -0.1050 21 C17 2.6771 -6.0682 2.3918 C.2 1 noname 0.0659 22 O2 2.4637 -4.1268 3.6067 O.2 1 noname -0.2958 23 C18 1.8298 -8.9193 0.8867 C.3 1 noname 0.0286 24 C19 4.1159 -7.9808 0.1263 C.3 1 noname 0.0286 25 C20 2.0961 -9.9906 -0.2112 C.3 1 noname 0.0599 26 C21 3.7127 -8.4194 -1.3117 C.3 1 noname 0.0599 27 O3 2.7886 -9.5469 -1.4050 O.3 1 noname -0.3786 28 H1 0.9009 0.3507 2.0587 H 1 noname 0.0634 29 H2 0.4792 -2.2694 -4.6846 H 1 noname 0.0634 30 H3 1.6552 -5.6917 -2.3510 H 1 noname 0.0630 31 H4 -0.5187 2.5076 -2.3079 H 1 noname 0.0634 32 H5 -0.0475 2.6822 2.0314 H 1 noname 0.0623 33 H6 1.0348 -4.6992 -4.5377 H 1 noname 0.0623 34 H7 1.7509 -2.9094 1.4805 H 1 noname 0.0691 35 H8 -0.7041 3.7635 -0.1290 H 1 noname 0.0623 36 H9 2.9912 -6.6488 3.2592 H 1 noname 0.0702 37 H10 1.9607 -9.3933 1.8594 H 1 noname 0.0459 38 H11 0.8930 -8.4163 0.6471 H 1 noname 0.0459 39 H12 4.5275 -6.9721 0.0914 H 1 noname 0.0459 40 H13 4.6802 -8.7836 0.6010 H 1 noname 0.0459 41 H14 2.7767 -10.7217 0.2251 H 1 noname 0.0580 42 H15 1.1208 -10.3069 -0.5813 H 1 noname 0.0580 43 H16 3.1596 -7.5874 -1.7474 H 1 noname 0.0580 44 H17 4.6211 -8.7816 -1.7930 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 2 11 6 12 1 12 6 8 1 13 7 13 2 14 9 14 2 15 10 15 1 16 10 16 2 17 11 14 1 18 12 17 2 19 13 17 1 20 15 18 1 21 16 19 1 22 18 20 1 23 18 21 2 24 19 22 2 25 19 21 1 26 20 23 1 27 20 24 1 28 23 25 1 29 24 26 1 30 25 27 1 31 26 27 1 32 7 28 1 33 9 29 1 34 11 30 1 35 12 31 1 36 13 32 1 37 14 33 1 38 16 34 1 39 17 35 1 40 21 36 1 41 23 37 1 42 23 38 1 43 24 39 1 44 24 40 1 45 25 41 1 46 25 42 1 47 26 43 1 48 26 44 1 @SUBSTRUCTURE 1 noname 1