@MOLECULE 72941791 56 58 1 SMALL USER_CHARGES @ATOM 1 S1 4.6159 1.3875 0.0541 S 1 noname -0.0797 2 O1 3.7921 0.8259 1.3178 O.2 1 noname -0.1910 3 O2 4.5419 2.9774 0.2265 O.2 1 noname -0.1910 4 N1 6.9425 2.0310 -1.8920 N.3 1 noname -0.1228 5 N2 3.2586 -0.8726 -2.8858 N.2 1 noname -0.2362 6 N3 3.7787 0.9204 -1.4227 N.3 1 noname 0.0996 7 N4 4.1767 -1.2144 -0.7877 N.3 1 noname 0.0484 8 N5 7.9952 -0.8280 0.8225 N.2 1 noname -0.2677 9 N6 2.9043 -2.4011 1.1104 N.1 1 noname -0.1723 10 C1 6.8423 3.3739 -1.4282 C.3 1 noname 0.0114 11 C2 6.2949 4.2517 -2.5889 C.3 1 noname -0.0374 12 C3 8.1749 3.8433 -0.7345 C.3 1 noname -0.0374 13 C4 8.6753 5.2648 -1.1017 C.3 1 noname -0.0518 14 C5 7.4154 4.9068 -3.4422 C.3 1 noname -0.0518 15 C6 8.5316 5.6252 -2.6145 C.3 1 noname -0.0532 16 C7 3.3095 -2.2600 -3.1639 C.3 1 noname 0.0530 17 C8 2.4256 -2.7078 -4.3828 C.3 1 noname -0.0305 18 C9 4.8131 -2.7929 -3.1344 C.3 1 noname -0.0305 19 C10 3.0736 -3.8554 -5.2231 C.3 1 noname -0.0513 20 C11 5.4660 -2.7970 -4.5288 C.3 1 noname -0.0513 21 C12 4.6192 -3.6930 -5.4842 C.3 1 noname -0.0531 22 C13 7.1848 1.0191 -1.0315 C.2 1 noname 0.0551 23 C14 6.2715 0.6618 -0.0100 C.2 1 noname 0.0376 24 C15 3.6896 -0.3869 -1.7456 C.2 1 noname -0.0264 25 C16 8.4748 0.4503 -1.1289 C.2 1 noname -0.0111 26 C17 6.7294 -0.3302 0.8943 C.2 1 noname 0.0658 27 C18 8.8847 -0.4571 -0.1381 C.2 1 noname 0.0232 28 C19 3.4716 -1.8720 0.2642 C.1 1 noname 0.0364 29 H1 6.0787 3.3769 -0.6504 H 1 noname 0.0468 30 H2 8.9635 3.1177 -0.9341 H 1 noname 0.0282 31 H3 8.0463 3.7856 0.3463 H 1 noname 0.0282 32 H4 5.6555 3.6466 -3.2317 H 1 noname 0.0282 33 H5 5.7424 5.0686 -2.1246 H 1 noname 0.0282 34 H6 9.7171 5.3725 -0.7999 H 1 noname 0.0267 35 H7 8.0314 5.9601 -0.5631 H 1 noname 0.0267 36 H8 7.8687 4.1536 -4.0866 H 1 noname 0.0267 37 H9 6.9701 5.6160 -4.1401 H 1 noname 0.0267 38 H10 9.4929 5.4957 -3.1118 H 1 noname 0.0266 39 H11 8.3176 6.6940 -2.6263 H 1 noname 0.0266 40 H12 2.9006 -2.7360 -2.2726 H 1 noname 0.0552 41 H13 2.2335 -1.8497 -5.0269 H 1 noname 0.0288 42 H14 1.4392 -3.0137 -4.0342 H 1 noname 0.0288 43 H15 5.4042 -2.1753 -2.4583 H 1 noname 0.0288 44 H16 4.7710 -3.8311 -2.8052 H 1 noname 0.0288 45 H17 2.5519 -3.9473 -6.1757 H 1 noname 0.0267 46 H18 2.9656 -4.7603 -4.6252 H 1 noname 0.0267 47 H19 6.4768 -3.1980 -4.4555 H 1 noname 0.0267 48 H20 5.4907 -1.7683 -4.8885 H 1 noname 0.0267 49 H21 5.0799 -4.6778 -5.5621 H 1 noname 0.0266 50 H22 4.7336 -3.2267 -6.4628 H 1 noname 0.0266 51 H23 7.5744 1.9890 -2.6267 H 1 noname 0.1284 52 H24 9.1368 0.7363 -1.8647 H 1 noname 0.0656 53 H25 4.1458 1.4143 -2.1725 H 1 noname 0.1532 54 H26 6.1222 -0.6964 1.6331 H 1 noname 0.0857 55 H27 9.8382 -0.8226 -0.1362 H 1 noname 0.0839 56 H28 5.0097 -0.8557 -0.4437 H 1 noname 0.1488 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 23 1 5 4 10 1 6 4 22 1 7 4 51 1 8 5 16 1 9 5 24 2 10 6 24 1 11 6 53 1 12 7 24 1 13 7 28 1 14 7 56 1 15 8 26 2 16 8 27 1 17 9 28 3 18 10 11 1 19 10 12 1 20 10 29 1 21 11 14 1 22 11 32 1 23 11 33 1 24 12 13 1 25 12 30 1 26 12 31 1 27 13 15 1 28 13 34 1 29 13 35 1 30 14 15 1 31 14 36 1 32 14 37 1 33 15 38 1 34 15 39 1 35 16 17 1 36 16 18 1 37 16 40 1 38 17 19 1 39 17 41 1 40 17 42 1 41 18 20 1 42 18 43 1 43 18 44 1 44 19 21 1 45 19 45 1 46 19 46 1 47 20 21 1 48 20 47 1 49 20 48 1 50 21 49 1 51 21 50 1 52 22 23 2 53 22 25 1 54 23 26 1 55 25 27 2 56 25 52 1 57 26 54 1 58 27 55 1 @SUBSTRUCTURE 1 noname 1