@MOLECULE 50314349 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.1039 -1.4833 -0.0936 O.2 1 noname -0.2789 2 C1 1.4839 -0.4100 -0.2552 C.2 1 noname 0.1111 3 C2 0.3109 0.1250 0.4144 C.2 1 noname 0.0421 4 C3 1.7094 0.6917 -1.1695 C.2 1 noname 0.0604 5 C4 -0.4052 -0.3946 1.5294 C.2 1 noname 0.0474 6 C5 -0.0791 1.3156 -0.2316 C.2 1 noname 0.0508 7 O2 0.7512 1.6365 -1.2358 O.3 1 noname -0.1827 8 C6 2.8444 0.7928 -1.8698 C.2 1 noname 0.0303 9 O3 -0.0170 -1.5229 2.1608 O.3 1 noname -0.2765 10 C7 -1.5572 0.3423 1.9446 C.2 1 noname -0.0267 11 C8 -1.2301 2.0547 0.1635 C.2 1 noname -0.0239 12 C9 3.3006 1.8511 -2.6497 C.2 1 noname -0.0167 13 C10 -1.9655 1.5381 1.2707 C.2 1 noname -0.0231 14 C11 4.4289 1.8872 -3.4669 C.2 1 noname -0.0332 15 C12 2.7696 3.1506 -2.6581 C.2 1 noname -0.0980 16 C13 5.4083 0.9469 -3.9621 C.2 1 noname -0.0061 17 C14 4.5538 3.2351 -3.8413 C.2 1 noname 0.0771 18 N1 3.5462 3.9738 -3.3744 N.3 1 noname -0.0242 19 N2 5.3432 -0.4145 -3.7169 N.3 1 noname -0.1248 20 C15 6.4826 1.4462 -4.7717 C.2 1 noname -0.0622 21 N3 5.6066 3.6588 -4.6038 N.2 1 noname -0.2865 22 C16 3.3391 5.3514 -3.5922 C.3 1 noname -0.0597 23 C17 4.1447 -1.1572 -4.0751 C.3 1 noname 0.0267 24 C18 6.5016 -1.1268 -3.1942 C.3 1 noname 0.0267 25 C19 6.5771 2.8199 -5.0739 C.2 1 noname -0.0080 26 C20 4.4433 -2.6383 -4.5131 C.3 1 noname 0.0599 27 C21 6.9131 -2.1697 -4.2830 C.3 1 noname 0.0599 28 O4 5.8255 -2.8927 -4.9465 O.3 1 noname -0.3786 29 H1 3.4735 -0.0942 -1.7961 H 1 noname 0.0658 30 H2 -0.0627 -1.3901 3.1105 H 1 noname 0.2182 31 H3 -2.1378 -0.0160 2.7947 H 1 noname 0.0650 32 H4 -1.5315 2.9659 -0.3532 H 1 noname 0.0650 33 H5 -2.8566 2.0673 1.6084 H 1 noname 0.0624 34 H6 1.8568 3.4832 -2.1639 H 1 noname 0.0798 35 H7 7.2411 0.7692 -5.1647 H 1 noname 0.0655 36 H8 3.2621 5.8634 -2.6330 H 1 noname 0.0436 37 H9 4.1776 5.7602 -4.1560 H 1 noname 0.0436 38 H10 2.4174 5.4956 -4.1560 H 1 noname 0.0436 39 H11 3.5644 -1.1999 -3.1534 H 1 noname 0.0458 40 H12 3.7485 -0.6330 -4.9448 H 1 noname 0.0458 41 H13 7.2982 -0.3884 -3.1039 H 1 noname 0.0458 42 H14 6.1555 -1.6658 -2.3123 H 1 noname 0.0458 43 H15 7.3946 3.2304 -5.6666 H 1 noname 0.0840 44 H16 4.3213 -3.2611 -3.6269 H 1 noname 0.0579 45 H17 3.8436 -2.8324 -5.4024 H 1 noname 0.0579 46 H18 7.3828 -1.6067 -5.0896 H 1 noname 0.0579 47 H19 7.4706 -2.9520 -3.7678 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 2 28 21 25 1 29 23 26 1 30 24 27 1 31 26 28 1 32 27 28 1 33 8 29 1 34 9 30 1 35 10 31 1 36 11 32 1 37 13 33 1 38 15 34 1 39 20 35 1 40 22 36 1 41 22 37 1 42 22 38 1 43 23 39 1 44 23 40 1 45 24 41 1 46 24 42 1 47 25 43 1 48 26 44 1 49 26 45 1 50 27 46 1 51 27 47 1 @SUBSTRUCTURE 1 noname 1