@MOLECULE 251627 61 65 1 SMALL USER_CHARGES @ATOM 1 S1 1.1989 -4.8915 -0.0715 S 1 noname 0.0491 2 O1 2.6195 -5.4469 0.3774 O.2 1 noname -0.1898 3 O2 0.0555 -5.6479 0.7339 O.2 1 noname -0.1898 4 C1 1.1084 -3.1270 0.2727 C.3 1 noname 0.1179 5 C2 0.9755 -5.1708 -1.8356 C.3 1 noname 0.0468 6 C3 -0.1185 -2.5816 -0.3007 C.2 1 noname 0.0547 7 C4 2.3176 -2.4238 -0.3472 C.3 1 noname -0.0376 8 C5 1.1081 -2.9020 1.7861 C.3 1 noname -0.0376 9 N1 -0.3626 -2.6535 -1.6294 N.2 1 noname -0.2363 10 C6 -1.0864 -1.9640 0.5077 C.2 1 noname 0.0308 11 C7 -1.4920 -2.1732 -2.2225 C.2 1 noname 0.0814 12 O3 -0.9333 -1.9102 1.8735 O.3 1 noname -0.2578 13 C8 -2.2749 -1.4340 -0.0860 C.2 1 noname 0.0710 14 N2 -2.4390 -1.5456 -1.4414 N.2 1 noname -0.2218 15 N3 -1.6417 -2.3181 -3.5822 N.3 1 noname -0.0089 16 C9 -2.1126 -2.4138 2.5422 C.3 1 noname 0.0719 17 N4 -3.2060 -0.9090 0.8238 N.3 1 noname -0.0760 18 C10 -1.1919 -3.3744 -4.3139 C.2 1 noname 0.0071 19 C11 -2.2107 -1.4538 -4.4504 C.2 1 noname -0.0761 20 C12 -3.3064 -1.4693 2.1755 C.3 1 noname 0.0633 21 C13 -4.0136 0.2476 0.5012 C.3 1 noname 0.0286 22 N5 -1.4533 -3.2008 -5.6270 N.2 1 noname -0.2441 23 N6 -0.5719 -4.4448 -3.7989 N.3 1 noname -0.0903 24 C14 -2.0677 -2.0168 -5.7403 C.2 1 noname 0.0047 25 C15 -2.8391 -0.1818 -4.2617 C.2 1 noname -0.0367 26 C16 -4.7542 -2.0703 2.2011 C.3 1 noname 0.0650 27 C17 -5.4665 0.1103 1.0417 C.3 1 noname 0.0600 28 C18 0.7169 -4.5566 -4.3600 C.3 1 noname -0.0002 29 C19 -2.5194 -1.3564 -6.9195 C.2 1 noname -0.0101 30 C20 -3.3006 0.4908 -5.4317 C.2 1 noname -0.0472 31 O4 -5.7945 -1.1238 1.7867 O.3 1 noname -0.3782 32 C21 1.5236 -3.2967 -4.0395 C.3 1 noname -0.0522 33 C22 -3.1389 -0.0836 -6.7326 C.2 1 noname -0.0437 34 H1 0.9505 -6.2424 -2.0334 H 1 noname 0.0426 35 H2 0.0375 -4.7196 -2.1590 H 1 noname 0.0426 36 H3 1.8033 -4.7196 -2.3826 H 1 noname 0.0426 37 H4 2.9647 -2.0475 0.4452 H 1 noname 0.0253 38 H5 2.8722 -3.1308 -0.9641 H 1 noname 0.0253 39 H6 1.9774 -1.5921 -0.9641 H 1 noname 0.0253 40 H7 1.1080 -3.8650 2.2966 H 1 noname 0.0253 41 H8 1.9980 -2.3403 2.0701 H 1 noname 0.0253 42 H9 0.2180 -2.3403 2.0697 H 1 noname 0.0253 43 H10 -2.3037 -3.3955 2.1088 H 1 noname 0.0589 44 H11 -1.9126 -2.3187 3.6095 H 1 noname 0.0589 45 H12 -3.1856 -0.6932 2.9313 H 1 noname 0.0520 46 H13 -3.5424 1.0754 1.0311 H 1 noname 0.0459 47 H14 -4.0672 0.2573 -0.5875 H 1 noname 0.0459 48 H15 -0.9969 -5.0543 -3.1148 H 1 noname 0.1309 49 H16 -2.9609 0.2554 -3.2706 H 1 noname 0.0643 50 H17 -4.7870 -2.8597 1.4501 H 1 noname 0.0583 51 H18 -4.9888 -2.2974 3.2410 H 1 noname 0.0583 52 H19 -5.5932 0.9048 1.7770 H 1 noname 0.0580 53 H20 -6.1138 0.0703 0.1656 H 1 noname 0.0580 54 H21 1.1828 -5.3980 -3.8471 H 1 noname 0.0430 55 H22 0.5599 -4.5945 -5.4380 H 1 noname 0.0430 56 H23 -2.3979 -1.7995 -7.9079 H 1 noname 0.0645 57 H24 -3.7857 1.4615 -5.3298 H 1 noname 0.0623 58 H25 1.5991 -3.1787 -2.9586 H 1 noname 0.0243 59 H26 2.5227 -3.3868 -4.4659 H 1 noname 0.0243 60 H27 1.0237 -2.4269 -4.4659 H 1 noname 0.0243 61 H28 -3.4972 0.4631 -7.6048 H 1 noname 0.0623 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 9 11 1 11 10 12 1 12 10 13 2 13 11 14 2 14 11 15 1 15 12 16 1 16 13 17 1 17 13 14 1 18 15 18 1 19 15 19 1 20 20 16 1 21 17 21 1 22 20 17 1 23 18 22 2 24 18 23 1 25 19 24 2 26 19 25 1 27 20 26 1 28 21 27 1 29 22 24 1 30 23 28 1 31 24 29 1 32 25 30 2 33 26 31 1 34 27 31 1 35 28 32 1 36 29 33 2 37 30 33 1 38 5 34 1 39 5 35 1 40 5 36 1 41 7 37 1 42 7 38 1 43 7 39 1 44 8 40 1 45 8 41 1 46 8 42 1 47 16 43 1 48 16 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 23 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 30 57 1 62 32 58 1 63 32 59 1 64 32 60 1 65 33 61 1 @SUBSTRUCTURE 1 noname 1