@MOLECULE 50336417 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 1.4390 -2.1855 -0.7797 O.2 1 noname -0.2748 2 C1 2.0457 -1.2056 -0.2957 C.2 1 noname 0.0976 3 N1 3.3960 -1.3476 0.1040 N.3 1 noname -0.1360 4 C2 1.3655 0.0473 -0.1524 C.2 1 noname 0.0316 5 C3 4.0447 -2.5326 0.0214 C.2 1 noname -0.0231 6 C4 -0.0230 0.0170 0.1620 C.2 1 noname 0.0622 7 C5 2.0707 1.2549 -0.4219 C.2 1 noname 0.0021 8 C6 5.4184 -2.5417 0.3511 C.2 1 noname 0.0172 9 C7 3.4377 -3.7908 -0.3644 C.2 1 noname -0.0201 10 N2 -0.7169 -1.1617 0.3986 N.2 1 noname -0.2537 11 C8 -0.7010 1.2805 0.2115 C.2 1 noname -0.0225 12 C9 1.3865 2.4861 -0.3577 C.2 1 noname -0.0363 13 N3 6.0801 -3.7524 0.2841 N.2 1 noname -0.2589 14 C10 4.1227 -5.0269 -0.4306 C.2 1 noname -0.0272 15 C11 -2.0453 -1.1678 0.6940 C.2 1 noname 0.0545 16 C12 -2.0752 1.2466 0.5190 C.2 1 noname 0.0438 17 C13 0.0015 2.4977 -0.0409 C.2 1 noname -0.0120 18 C14 2.0945 3.7370 -0.6142 C.3 1 noname -0.0003 19 C15 5.4855 -4.9444 -0.0832 C.2 1 noname 0.0233 20 N4 -2.6804 0.0381 0.7467 N.2 1 noname -0.2488 21 C16 -2.7617 -2.4150 0.9445 C.3 1 noname 0.0665 22 N5 -2.7826 2.3826 0.5882 N.3 1 noname -0.1130 23 N6 6.2296 -6.0585 -0.1100 N.3 1 noname -0.1046 24 C17 6.7531 -6.3049 1.1758 C.3 1 noname -0.0073 25 C18 7.2893 -5.8940 -1.0254 C.3 1 noname -0.0073 26 H1 3.9224 -0.5653 0.4659 H 1 noname 0.1375 27 H2 3.1304 1.2369 -0.6765 H 1 noname 0.0634 28 H3 5.9530 -1.6397 0.6489 H 1 noname 0.0857 29 H4 2.3797 -3.8089 -0.6260 H 1 noname 0.0641 30 H5 3.6427 -5.9606 -0.7235 H 1 noname 0.0656 31 H6 -0.5272 3.4495 0.0090 H 1 noname 0.0633 32 H7 2.3596 4.2054 0.3337 H 1 noname 0.0279 33 H8 3.0007 3.5313 -1.1838 H 1 noname 0.0279 34 H9 1.4517 4.4080 -1.1838 H 1 noname 0.0279 35 H10 -2.8522 -2.5725 2.0192 H 1 noname 0.0312 36 H11 -3.7557 -2.3585 0.5006 H 1 noname 0.0312 37 H12 -2.2123 -3.2452 0.5006 H 1 noname 0.0312 38 H13 -2.3067 3.2730 0.6142 H 1 noname 0.1258 39 H14 -3.7917 2.3483 0.6142 H 1 noname 0.1258 40 H15 6.8203 -7.3803 1.3408 H 1 noname 0.0398 41 H16 7.7462 -5.8625 1.2547 H 1 noname 0.0398 42 H17 6.0977 -5.8625 1.9260 H 1 noname 0.0398 43 H18 8.2217 -5.7493 -0.4796 H 1 noname 0.0398 44 H19 7.3692 -6.7823 -1.6521 H 1 noname 0.0398 45 H20 7.0963 -5.0233 -1.6521 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 11 16 2 16 11 17 1 17 12 18 1 18 12 17 2 19 13 19 2 20 14 19 1 21 15 20 2 22 15 21 1 23 16 22 1 24 16 20 1 25 19 23 1 26 23 24 1 27 23 25 1 28 3 26 1 29 7 27 1 30 8 28 1 31 9 29 1 32 14 30 1 33 17 31 1 34 18 32 1 35 18 33 1 36 18 34 1 37 21 35 1 38 21 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 24 40 1 43 24 41 1 44 24 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1