@MOLECULE 72942037 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 -9.6527 -4.7359 5.3489 S 1 noname -0.1226 2 O1 4.0571 -1.8779 -0.2229 O.3 1 noname -0.3901 3 O2 -10.5824 -3.5105 4.8909 O.2 1 noname -0.1995 4 O3 -9.8217 -4.9136 6.9357 O.2 1 noname -0.1995 5 N1 3.1613 0.8952 1.6443 N.3 1 noname -0.0081 6 N2 -2.3609 -0.5324 1.7241 N.3 1 noname 0.0108 7 N3 1.9746 1.4162 1.6986 N.2 1 noname -0.3041 8 N4 -5.6984 -1.4297 4.7398 N.3 1 noname 0.0310 9 N5 -3.9432 -0.9932 3.3753 N.2 1 noname -0.2310 10 N6 -3.4619 -1.3572 5.6263 N.2 1 noname -0.2565 11 N7 -10.3155 -6.1689 4.5650 N.3 1 noname -0.0105 12 C1 1.7324 -0.7425 1.2012 C.2 1 noname -0.0067 13 C2 3.0910 -0.4245 1.3234 C.2 1 noname -0.0455 14 C3 1.0892 0.4514 1.4354 C.2 1 noname 0.0142 15 C4 -1.0613 -0.6574 1.2844 C.2 1 noname -0.0097 16 C5 -0.3023 0.5219 1.4287 C.2 1 noname 0.0018 17 C6 1.0217 -1.9235 0.9343 C.2 1 noname -0.0247 18 C7 -0.4025 -1.8865 0.9670 C.2 1 noname -0.0386 19 C8 4.1622 -1.3954 1.1062 C.3 1 noname 0.0836 20 C9 -2.6424 -0.9590 3.0106 C.2 1 noname 0.0408 21 C10 4.2968 1.7180 1.8918 C.3 1 noname -0.0336 22 C11 -7.9263 -4.4209 4.9941 C.2 1 noname 0.0094 23 C12 -6.9947 -5.4498 4.6209 C.2 1 noname -0.0055 24 C13 -3.2782 0.4026 1.0844 C.3 1 noname -0.0019 25 C14 -6.1162 -2.7420 4.7830 C.2 1 noname -0.0162 26 C15 -7.4616 -3.0703 5.0876 C.2 1 noname 0.0145 27 C16 -5.6602 -5.1016 4.3152 C.2 1 noname -0.0438 28 C17 -5.2309 -3.7940 4.4097 C.2 1 noname -0.0265 29 C18 -4.3773 -1.1518 4.6355 C.2 1 noname 0.0847 30 C19 -1.6866 -1.2136 4.0328 C.2 1 noname -0.0235 31 C20 -7.2361 -6.8979 4.4783 C.3 1 noname 0.0107 32 C21 -2.1304 -1.4080 5.3538 C.2 1 noname 0.0086 33 H1 -0.7352 1.4288 1.6058 H 1 noname 0.0663 34 H2 1.5061 -2.8030 0.7469 H 1 noname 0.0630 35 H3 -0.9311 -2.7430 0.8073 H 1 noname 0.0639 36 H4 4.0413 -2.2216 1.8106 H 1 noname 0.0629 37 H5 5.1493 -0.9585 1.2191 H 1 noname 0.0629 38 H6 4.2333 2.1249 2.9074 H 1 noname 0.0453 39 H7 4.2890 2.5471 1.1762 H 1 noname 0.0453 40 H8 5.2280 1.1712 1.7882 H 1 noname 0.0453 41 H9 -4.3469 0.2150 1.2639 H 1 noname 0.0403 42 H10 -3.1413 0.3995 0.0077 H 1 noname 0.0403 43 H11 -3.0459 1.3905 1.4814 H 1 noname 0.0403 44 H12 -8.0797 -2.3138 5.4041 H 1 noname 0.0656 45 H13 -4.9681 -5.7925 3.9977 H 1 noname 0.0626 46 H14 -4.2341 -3.6400 4.1918 H 1 noname 0.0639 47 H15 -6.3343 -0.7007 4.6034 H 1 noname 0.1373 48 H16 -0.6782 -1.2198 3.8482 H 1 noname 0.0672 49 H17 -7.1340 -7.1597 3.4221 H 1 noname 0.0280 50 H18 -8.2020 -7.2192 4.8743 H 1 noname 0.0280 51 H19 -6.4466 -7.4303 5.0209 H 1 noname 0.0280 52 H20 4.8505 -2.4355 -0.3178 H 1 noname 0.2105 53 H21 -1.4262 -1.5687 6.0923 H 1 noname 0.0841 54 H22 -11.3412 -6.1970 4.6245 H 1 noname 0.1404 55 H23 -9.9973 -6.9652 5.1148 H 1 noname 0.1404 @BOND 1 1 3 2 2 1 4 2 3 1 11 1 4 1 22 1 5 2 19 1 6 2 52 1 7 5 7 1 8 5 13 1 9 5 21 1 10 6 15 1 11 6 20 1 12 6 24 1 13 7 14 2 14 8 25 1 15 8 29 1 16 8 47 1 17 9 20 2 18 9 29 1 19 10 29 2 20 10 32 1 21 11 54 1 22 11 55 1 23 12 13 2 24 12 14 1 25 12 17 1 26 13 19 1 27 14 16 1 28 15 16 2 29 15 18 1 30 16 33 1 31 17 18 2 32 17 34 1 33 18 35 1 34 19 36 1 35 19 37 1 36 20 30 1 37 21 38 1 38 21 39 1 39 21 40 1 40 22 23 2 41 22 26 1 42 23 27 1 43 23 31 1 44 24 41 1 45 24 42 1 46 24 43 1 47 25 26 2 48 25 28 1 49 26 44 1 50 27 28 2 51 27 45 1 52 28 46 1 53 30 32 2 54 30 48 1 55 31 49 1 56 31 50 1 57 31 51 1 58 32 53 1 @SUBSTRUCTURE 1 noname 1