@MOLECULE 50389280 56 60 1 SMALL USER_CHARGES @ATOM 1 S1 3.2217 -5.6105 0.6197 S 1 noname 0.0502 2 O1 4.5736 -5.7092 -0.2116 O.2 1 noname -0.1893 3 O2 2.2984 -6.8835 0.3852 O.2 1 noname -0.1893 4 C1 3.6118 -5.3867 2.3953 C.3 1 noname 0.1002 5 C2 2.3457 -4.0588 0.1810 C.3 1 noname 0.0875 6 C3 3.1526 -4.0057 2.5387 C.2 1 noname 0.0355 7 C4 2.5489 -3.3067 1.4493 C.2 1 noname 0.0086 8 N1 3.3283 -3.4170 3.7521 N.2 1 noname -0.2455 9 C5 2.1901 -1.9419 1.6969 C.2 1 noname 0.0547 10 C6 2.9486 -2.1360 3.9808 C.2 1 noname 0.0728 11 N2 2.3912 -1.4273 2.9486 N.2 1 noname -0.2292 12 N3 1.6683 -1.1066 0.7299 N.3 1 noname -0.0895 13 C7 3.1205 -1.5552 5.2319 C.2 1 noname -0.0185 14 C8 0.3484 -0.5136 1.0022 C.3 1 noname 0.0310 15 C9 2.4747 -0.8051 -0.4700 C.3 1 noname 0.0310 16 C10 2.7251 -0.2403 5.4479 C.2 1 noname -0.0122 17 C11 3.6877 -2.2894 6.2669 C.2 1 noname -0.0122 18 C12 -0.0055 0.6465 0.0054 C.3 1 noname 0.0713 19 C13 1.8697 0.3661 -1.3252 C.3 1 noname 0.0713 20 C14 2.8970 0.3405 6.6990 C.2 1 noname -0.0223 21 C15 3.8596 -1.7086 7.5180 C.2 1 noname -0.0223 22 O3 1.2222 1.2885 -0.4171 O.3 1 noname -0.3721 23 C16 -0.5565 0.1305 -1.3343 C.3 1 noname -0.0229 24 C17 0.6942 -0.0743 -2.2174 C.3 1 noname -0.0229 25 C18 3.4642 -0.3937 7.7341 C.2 1 noname -0.0036 26 N4 3.6299 0.1662 8.9402 N.3 1 noname -0.1344 27 C19 2.7839 1.1171 9.3593 C.2 1 noname 0.0382 28 O4 2.9384 1.6394 10.4844 O.2 1 noname -0.2747 29 N5 1.7722 1.5081 8.5724 N.3 1 noname -0.0587 30 C20 0.8821 2.5087 9.0134 C.3 1 noname 0.0011 31 C21 -0.1716 2.7657 7.9343 C.3 1 noname -0.0521 32 H1 2.9630 -5.9871 3.0330 H 1 noname 0.0530 33 H2 4.6865 -5.3665 2.5762 H 1 noname 0.0530 34 H3 2.8793 -3.5004 -0.5882 H 1 noname 0.0515 35 H4 1.2706 -4.2158 0.0936 H 1 noname 0.0515 36 H5 -0.3635 -1.3202 0.8268 H 1 noname 0.0462 37 H6 0.4381 -0.0721 1.9948 H 1 noname 0.0462 38 H7 3.4346 -0.4613 -0.0845 H 1 noname 0.0462 39 H8 2.4234 -1.7087 -1.0774 H 1 noname 0.0462 40 H9 2.2803 0.3354 4.6362 H 1 noname 0.0630 41 H10 3.9978 -3.3206 6.0975 H 1 noname 0.0630 42 H11 -0.6870 1.3303 0.5116 H 1 noname 0.0616 43 H12 2.6751 0.8218 -1.9012 H 1 noname 0.0616 44 H13 2.5869 1.3716 6.8684 H 1 noname 0.0639 45 H14 4.3044 -2.2843 8.3297 H 1 noname 0.0639 46 H15 -1.0031 -0.8475 -1.1550 H 1 noname 0.0294 47 H16 -1.1520 0.9285 -1.7778 H 1 noname 0.0294 48 H17 0.6314 0.6222 -3.0535 H 1 noname 0.0294 49 H18 0.8003 -1.1428 -2.4049 H 1 noname 0.0294 50 H19 4.3924 -0.1285 9.5333 H 1 noname 0.1384 51 H20 1.6831 1.0608 7.6712 H 1 noname 0.1323 52 H21 0.3808 2.0856 9.8839 H 1 noname 0.0430 53 H22 1.4882 3.4086 9.1176 H 1 noname 0.0430 54 H23 -1.1261 2.9984 8.4065 H 1 noname 0.0243 55 H24 0.1411 3.6055 7.3138 H 1 noname 0.0243 56 H25 -0.2806 1.8762 7.3138 H 1 noname 0.0243 @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 1 8 6 7 2 9 7 9 1 10 8 10 2 11 9 11 2 12 9 12 1 13 10 13 1 14 10 11 1 15 12 14 1 16 12 15 1 17 13 16 2 18 13 17 1 19 18 14 1 20 19 15 1 21 16 20 1 22 17 21 2 23 18 22 1 24 18 23 1 25 19 24 1 26 19 22 1 27 20 25 2 28 21 25 1 29 23 24 1 30 25 26 1 31 26 27 1 32 27 28 2 33 27 29 1 34 29 30 1 35 30 31 1 36 4 32 1 37 4 33 1 38 5 34 1 39 5 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 23 46 1 51 23 47 1 52 24 48 1 53 24 49 1 54 26 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 31 54 1 59 31 55 1 60 31 56 1 @SUBSTRUCTURE 1 noname 1