@MOLECULE 251629 56 61 1 SMALL USER_CHARGES @ATOM 1 S1 -0.1768 -4.7093 -1.6548 S 1 noname 0.0494 2 O1 0.4892 -3.9474 -2.8812 O.2 1 noname -0.1896 3 O2 -0.1180 -6.2776 -1.9101 O.2 1 noname -0.1896 4 C1 0.7187 -4.3133 -0.1445 C.3 1 noname 0.1236 5 C2 -1.8929 -4.1926 -1.4879 C.3 1 noname 0.0469 6 C3 1.0504 -2.9011 0.0207 C.2 1 noname 0.0549 7 C4 0.7266 -5.0021 1.2216 C.3 1 noname -0.0232 8 C5 -0.6013 -4.6139 0.5683 C.3 1 noname -0.0232 9 N1 0.0864 -1.9756 0.2316 N.2 1 noname -0.2362 10 C6 2.3810 -2.4560 -0.0338 C.2 1 noname 0.0309 11 C7 0.3328 -0.6459 0.4035 C.2 1 noname 0.0814 12 O3 3.4168 -3.3485 -0.1834 O.3 1 noname -0.2578 13 C8 2.6719 -1.0646 0.1255 C.2 1 noname 0.0710 14 N2 1.6336 -0.1949 0.3304 N.2 1 noname -0.2218 15 N3 -0.7261 0.2024 0.6297 N.3 1 noname -0.0092 16 C9 4.4208 -3.1451 0.8374 C.3 1 noname 0.0719 17 N4 4.0385 -0.7438 0.1301 N.3 1 noname -0.0760 18 C10 -1.8532 -0.1157 1.3239 C.2 1 noname 0.0069 19 C11 -0.8806 1.4707 0.1913 C.2 1 noname -0.0763 20 C12 5.0170 -1.7109 0.6383 C.3 1 noname 0.0633 21 C13 4.5312 0.4876 -0.4487 C.3 1 noname 0.0286 22 N5 -2.7247 0.9153 1.3319 N.2 1 noname -0.2445 23 N6 -2.0689 -1.2961 1.9204 N.3 1 noname -0.0922 24 C14 -2.1557 1.9012 0.6273 C.2 1 noname 0.0046 25 C15 -0.0358 2.3239 -0.5875 C.2 1 noname -0.0367 26 C16 5.6142 -0.9825 1.8915 C.3 1 noname 0.0650 27 C17 5.6795 1.1087 0.3983 C.3 1 noname 0.0600 28 C18 -3.2207 -1.8964 1.3717 C.3 1 noname -0.0089 29 C19 -2.6803 3.1876 0.3105 C.2 1 noname -0.0101 30 C20 -0.5444 3.6168 -0.9100 C.2 1 noname -0.0473 31 O4 6.0930 0.3752 1.6136 O.3 1 noname -0.3782 32 C21 -1.8414 4.0362 -0.4735 C.2 1 noname -0.0437 33 H1 -2.1481 -4.1157 -0.4309 H 1 noname 0.0426 34 H2 -2.0284 -3.2223 -1.9658 H 1 noname 0.0426 35 H3 -2.5416 -4.9267 -1.9658 H 1 noname 0.0426 36 H4 0.9639 -6.0660 1.2124 H 1 noname 0.0290 37 H5 1.0387 -4.3814 2.0615 H 1 noname 0.0290 38 H6 -1.1085 -3.7536 1.0050 H 1 noname 0.0290 39 H7 -1.1833 -5.4381 0.1560 H 1 noname 0.0290 40 H8 3.8875 -3.1682 1.7877 H 1 noname 0.0589 41 H9 5.2038 -3.8756 0.6339 H 1 noname 0.0589 42 H10 5.7868 -1.9169 -0.1053 H 1 noname 0.0520 43 H11 4.9525 0.1963 -1.4108 H 1 noname 0.0459 44 H12 3.6853 1.1740 -0.4095 H 1 noname 0.0459 45 H13 -1.4739 -1.6648 2.6485 H 1 noname 0.1306 46 H14 0.9513 2.0033 -0.9204 H 1 noname 0.0643 47 H15 4.7988 -0.8455 2.6017 H 1 noname 0.0583 48 H16 6.5075 -1.5329 2.1869 H 1 noname 0.0583 49 H17 6.5666 1.0927 -0.2350 H 1 noname 0.0580 50 H18 5.2981 2.0564 0.7782 H 1 noname 0.0580 51 H19 -3.8722 -2.2360 2.1770 H 1 noname 0.0396 52 H20 -3.7515 -1.1695 0.7570 H 1 noname 0.0396 53 H21 -2.9288 -2.7479 0.7570 H 1 noname 0.0396 54 H22 -3.6669 3.5044 0.6487 H 1 noname 0.0645 55 H23 0.0693 4.2968 -1.5008 H 1 noname 0.0623 56 H24 -2.2000 5.0289 -0.7456 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 7 8 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 13 14 1 19 15 18 1 20 15 19 1 21 20 16 1 22 17 21 1 23 20 17 1 24 18 22 2 25 18 23 1 26 19 24 2 27 19 25 1 28 20 26 1 29 21 27 1 30 22 24 1 31 23 28 1 32 24 29 1 33 25 30 2 34 26 31 1 35 27 31 1 36 29 32 2 37 30 32 1 38 5 33 1 39 5 34 1 40 5 35 1 41 7 36 1 42 7 37 1 43 8 38 1 44 8 39 1 45 16 40 1 46 16 41 1 47 20 42 1 48 21 43 1 49 21 44 1 50 23 45 1 51 25 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 28 53 1 59 29 54 1 60 30 55 1 61 32 56 1 @SUBSTRUCTURE 1 noname 1