@MOLECULE 60196311 40 44 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7359 -1.1443 -1.9795 O.3 1 noname -0.2588 2 O2 -3.0374 -3.6405 -1.5253 O.3 1 noname -0.3861 3 O3 -0.6634 0.0706 -4.4572 O.3 1 noname -0.2680 4 N1 1.8734 -0.7293 1.7885 N.3 1 noname -0.3129 5 C1 -0.4154 -1.3830 0.0892 C.3 1 noname 0.0569 6 C2 0.3125 -2.5601 0.8483 C.3 1 noname 0.0050 7 C3 -1.7749 -1.7063 -0.6351 C.3 1 noname 0.1042 8 C4 1.7940 -2.0615 1.1018 C.3 1 noname 0.0181 9 C5 0.3636 -1.0787 -1.1092 C.2 1 noname -0.0145 10 C6 -0.4683 -0.0815 0.9615 C.3 1 noname -0.0275 11 C7 2.5981 -1.8554 -0.2247 C.3 1 noname 0.0162 12 C8 1.7830 -1.1855 -1.2673 C.2 1 noname -0.0553 13 C9 0.6239 0.0408 2.0592 C.3 1 noname -0.0035 14 C10 -2.1262 -3.2300 -0.5152 C.3 1 noname 0.0998 15 C11 0.1685 -3.8229 0.1313 C.2 1 noname -0.0721 16 C12 -0.4506 -0.7734 -2.2102 C.2 1 noname 0.0263 17 C13 -0.9700 -4.1181 -0.5121 C.2 1 noname -0.0652 18 C14 2.3615 -0.6562 -2.4500 C.2 1 noname -0.0635 19 C15 0.1205 -0.2903 -3.4191 C.2 1 noname 0.0195 20 C16 1.5351 -0.1960 -3.5094 C.2 1 noname -0.0270 21 C17 -0.8852 -1.0536 -5.2960 C.3 1 noname 0.0424 22 H1 -0.1688 -2.7147 1.8226 H 1 noname 0.0372 23 H2 -2.6090 -1.1541 -0.1928 H 1 noname 0.0649 24 H3 2.3159 -2.7833 1.7267 H 1 noname 0.0474 25 H4 -1.4539 0.0103 1.4178 H 1 noname 0.0290 26 H5 -0.3551 0.7462 0.2613 H 1 noname 0.0290 27 H6 2.9402 -2.8214 -0.5960 H 1 noname 0.0332 28 H7 3.5289 -1.3129 -0.0593 H 1 noname 0.0332 29 H8 0.2095 -0.2652 3.0198 H 1 noname 0.0428 30 H9 0.8729 1.0920 2.2043 H 1 noname 0.0428 31 H10 -2.6295 -3.3683 0.4491 H 1 noname 0.0673 32 H11 2.4098 -0.8232 2.6533 H 1 noname 0.1225 33 H12 0.9192 -4.4683 0.1200 H 1 noname 0.0577 34 H13 -1.0280 -4.9744 -1.0056 H 1 noname 0.0600 35 H14 3.3763 -0.6060 -2.5398 H 1 noname 0.0626 36 H15 1.9618 0.2065 -4.3439 H 1 noname 0.0651 37 H16 -3.8673 -3.1256 -1.4454 H 1 noname 0.2110 38 H17 -1.5181 -0.7622 -6.1343 H 1 noname 0.0535 39 H18 -1.3776 -1.8411 -4.7255 H 1 noname 0.0535 40 H19 0.0699 -1.4203 -5.6721 H 1 noname 0.0535 @BOND 1 1 7 1 2 1 16 1 3 14 2 1 4 2 37 1 5 3 19 1 6 3 21 1 7 4 8 1 8 4 13 1 9 4 32 1 10 5 6 1 11 5 7 1 12 5 9 1 13 5 10 1 14 6 8 1 15 6 15 1 16 6 22 1 17 7 14 1 18 7 23 1 19 8 11 1 20 8 24 1 21 9 12 2 22 9 16 1 23 10 13 1 24 10 25 1 25 10 26 1 26 11 12 1 27 11 27 1 28 11 28 1 29 12 18 1 30 13 29 1 31 13 30 1 32 14 17 1 33 14 31 1 34 15 17 2 35 15 33 1 36 16 19 2 37 17 34 1 38 18 20 2 39 18 35 1 40 19 20 1 41 20 36 1 42 21 38 1 43 21 39 1 44 21 40 1 @SUBSTRUCTURE 1 noname 1