@MOLECULE 47 50 1 SMALL USER_CHARGES @ATOM 1 C1 1.4773 -0.0179 -0.1281 C.3 1 noname 0.0424 2 O1 0.0450 0.1293 -0.0964 O.3 1 noname -0.2654 3 C2 -0.4127 0.6595 1.0834 C.2 1 noname 0.0453 4 C3 -0.7300 -0.1842 2.1704 C.2 1 noname 0.0600 5 C4 -1.2081 0.3713 3.3729 C.2 1 noname 0.0378 6 C5 -1.3593 1.7635 3.5032 C.2 1 noname 0.0462 7 C6 -1.0269 2.6299 2.4241 C.2 1 noname -0.0128 8 C7 -0.5691 2.0557 1.2119 C.2 1 noname 0.0264 9 C8 -1.1502 4.0282 2.6451 C.2 1 noname 0.0373 10 N1 -1.6013 4.4495 3.8578 N.2 1 noname -0.2424 11 C9 -1.9397 3.6071 4.8603 C.2 1 noname 0.0406 12 N2 -1.8092 2.2750 4.6762 N.2 1 noname -0.2521 13 N3 -0.7652 4.9131 1.6732 N.3 1 noname 0.0022 14 C10 -0.5518 6.2586 1.7476 C.2 1 noname -0.0363 15 C11 0.3914 6.7886 0.8393 C.2 1 noname -0.0447 16 C12 0.7643 8.1435 0.8918 C.2 1 noname -0.0240 17 C13 0.1900 9.0014 1.8488 C.2 1 noname -0.0190 18 C14 -0.7877 8.4873 2.7267 C.2 1 noname -0.0240 19 C15 -1.1798 7.1415 2.6546 C.2 1 noname -0.0447 20 O2 0.6278 10.2973 1.9335 O.3 1 noname -0.2082 21 C16 -0.2764 11.2105 1.4607 C.2 1 noname 0.0034 22 C17 -1.2270 11.7792 2.3365 C.2 1 noname -0.0243 23 C18 -2.1365 12.7440 1.8703 C.2 1 noname -0.0507 24 C19 -2.0888 13.1624 0.5290 C.2 1 noname -0.0682 25 C20 -1.1369 12.6107 -0.3487 C.2 1 noname -0.0507 26 C21 -0.2343 11.6336 0.1141 C.2 1 noname -0.0243 27 O3 -0.5043 -1.5317 2.0798 O.3 1 noname -0.2629 28 C22 -1.6975 -2.3048 1.8816 C.3 1 noname 0.0424 29 H1 1.8612 -0.0573 0.8913 H 1 noname 0.0535 30 H2 1.7364 -0.9392 -0.6498 H 1 noname 0.0535 31 H3 1.9184 0.8315 -0.6498 H 1 noname 0.0535 32 H4 -1.4628 -0.2808 4.2084 H 1 noname 0.0674 33 H5 -0.3333 2.6988 0.3640 H 1 noname 0.0659 34 H6 -2.3135 3.9978 5.8068 H 1 noname 0.1062 35 H7 -0.6154 4.5106 0.7591 H 1 noname 0.1357 36 H8 0.8391 6.1412 0.0853 H 1 noname 0.0640 37 H9 1.5013 8.5302 0.1880 H 1 noname 0.0650 38 H10 -1.2464 9.1387 3.4707 H 1 noname 0.0650 39 H11 -1.9757 6.7804 3.3060 H 1 noname 0.0640 40 H12 -1.2590 11.4707 3.3814 H 1 noname 0.0650 41 H13 -2.8778 13.1672 2.5482 H 1 noname 0.0623 42 H14 -2.7903 13.9151 0.1692 H 1 noname 0.0622 43 H15 -1.0988 12.9401 -1.3871 H 1 noname 0.0623 44 H16 0.4975 11.2046 -0.5704 H 1 noname 0.0650 45 H17 -2.1186 -2.5777 2.8492 H 1 noname 0.0535 46 H18 -2.4239 -1.7150 1.3225 H 1 noname 0.0535 47 H19 -1.4560 -3.2088 1.3225 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 3 8 1 9 7 9 1 10 9 10 2 11 10 11 1 12 11 12 2 13 6 12 1 14 9 13 1 15 13 14 1 16 14 15 2 17 15 16 1 18 16 17 2 19 17 18 1 20 18 19 2 21 14 19 1 22 17 20 1 23 20 21 1 24 21 22 2 25 22 23 1 26 23 24 2 27 24 25 1 28 25 26 2 29 21 26 1 30 4 27 1 31 27 28 1 32 1 29 1 33 1 30 1 34 1 31 1 35 5 32 1 36 8 33 1 37 11 34 1 38 13 35 1 39 15 36 1 40 16 37 1 41 18 38 1 42 19 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 28 45 1 49 28 46 1 50 28 47 1 @SUBSTRUCTURE 1 noname 1