@MOLECULE 125486 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6596 -7.3587 -3.9254 O.3 1 noname -0.2389 2 C1 -0.3592 -6.9984 -3.9638 C.2 1 noname 0.0559 3 C2 -1.7883 -8.5943 -3.2375 C.3 1 noname 0.0441 4 N1 0.1595 -6.2241 -2.9417 N.2 1 noname -0.2207 5 C3 0.4449 -7.4206 -5.0486 C.2 1 noname 0.0574 6 C4 1.4839 -5.8057 -2.8963 C.2 1 noname -0.0061 7 O2 -0.0327 -8.1764 -6.0601 O.3 1 noname -0.2581 8 C5 1.8040 -6.9821 -4.9868 C.2 1 noname 0.0015 9 C6 2.3736 -6.1901 -3.9604 C.2 1 noname -0.0018 10 C7 -1.0880 -7.4841 -6.7109 C.3 1 noname 0.0425 11 N2 3.6874 -5.7960 -3.9497 N.3 1 noname 0.0148 12 C8 4.9473 -5.8060 -4.5776 C.2 1 noname 0.0637 13 N3 5.7052 -5.0540 -3.7084 N.2 1 noname -0.2441 14 C9 5.6070 -6.3329 -5.7646 C.2 1 noname 0.0146 15 C10 7.0306 -4.7584 -3.8655 C.2 1 noname 0.0221 16 C11 5.1265 -7.1317 -6.8455 C.2 1 noname 0.0827 17 C12 7.0025 -6.0067 -5.9053 C.2 1 noname 0.0078 18 C13 7.7312 -5.2340 -4.9879 C.2 1 noname -0.0224 19 N4 5.9508 -7.5214 -7.8866 N.2 1 noname -0.2171 20 N5 3.8304 -7.5368 -6.8827 N.2 1 noname -0.2385 21 C14 9.1468 -4.9386 -5.1890 C.3 1 noname 0.0856 22 C15 5.5007 -8.2816 -8.9186 C.2 1 noname 0.0964 23 C16 3.3607 -8.3013 -7.9124 C.2 1 noname 0.0686 24 O3 9.8809 -6.1530 -5.2411 O.3 1 noname -0.3856 25 C17 9.3270 -4.1769 -6.5036 C.3 1 noname -0.0320 26 C18 9.6590 -4.0824 -4.0291 C.3 1 noname -0.0320 27 N6 4.2072 -8.6610 -8.9150 N.2 1 noname -0.2273 28 N7 6.3211 -8.6446 -9.9140 N.3 1 noname -0.0771 29 C19 1.9647 -8.7281 -7.9369 C.3 1 noname 0.0696 30 H1 -1.7697 -8.4154 -2.1625 H 1 noname 0.0535 31 H2 -2.7322 -9.0659 -3.5111 H 1 noname 0.0535 32 H3 -0.9618 -9.2502 -3.5111 H 1 noname 0.0535 33 H4 1.8136 -5.1967 -2.0545 H 1 noname 0.0857 34 H5 2.4682 -7.2794 -5.7982 H 1 noname 0.0669 35 H6 -1.7518 -7.0486 -5.9640 H 1 noname 0.0535 36 H7 -0.6729 -6.6920 -7.3341 H 1 noname 0.0535 37 H8 -1.6493 -8.1803 -7.3341 H 1 noname 0.0535 38 H9 3.7594 -5.2572 -3.0984 H 1 noname 0.1358 39 H10 7.5226 -4.1513 -3.1056 H 1 noname 0.0843 40 H11 7.5499 -6.3731 -6.7738 H 1 noname 0.0635 41 H12 10.0636 -6.4551 -4.3484 H 1 noname 0.2112 42 H13 9.4393 -4.8873 -7.3227 H 1 noname 0.0263 43 H14 8.4534 -3.5504 -6.6833 H 1 noname 0.0263 44 H15 10.2168 -3.5504 -6.4415 H 1 noname 0.0263 45 H16 10.0129 -4.7307 -3.2276 H 1 noname 0.0263 46 H17 10.4786 -3.4532 -4.3762 H 1 noname 0.0263 47 H18 8.8503 -3.4532 -3.6572 H 1 noname 0.0263 48 H19 5.9552 -8.7815 -10.8454 H 1 noname 0.1273 49 H20 7.3052 -8.7815 -9.7328 H 1 noname 0.1273 50 H21 1.6007 -8.8393 -6.9155 H 1 noname 0.0312 51 H22 1.3653 -7.9807 -8.4568 H 1 noname 0.0312 52 H23 1.8857 -9.6829 -8.4568 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 8 9 1 11 9 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 16 19 2 20 16 20 1 21 17 18 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 1 26 21 25 1 27 21 26 1 28 22 27 2 29 22 28 1 30 23 29 1 31 23 27 1 32 3 30 1 33 3 31 1 34 3 32 1 35 6 33 1 36 8 34 1 37 10 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 15 39 1 42 17 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 47 26 45 1 48 26 46 1 49 26 47 1 50 28 48 1 51 28 49 1 52 29 50 1 53 29 51 1 54 29 52 1 @SUBSTRUCTURE 1 noname 1