@MOLECULE 50314331 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 1.9028 -1.4795 0.0084 O.2 1 noname -0.2814 2 C1 1.3122 -0.3926 -0.1710 C.2 1 noname 0.1034 3 C2 0.1741 0.2023 0.4958 C.2 1 noname 0.0281 4 C3 1.5431 0.6787 -1.1114 C.2 1 noname 0.0580 5 C4 -0.1657 1.4022 -0.1591 C.2 1 noname 0.0454 6 C5 -0.5621 -0.2826 1.6109 C.2 1 noname 0.0202 7 O2 0.6672 1.6937 -1.1628 O.3 1 noname -0.1846 8 C6 2.6607 0.6912 -1.8534 C.2 1 noname 0.0296 9 C7 -1.2851 2.1874 0.2255 C.2 1 noname -0.0014 10 C8 -1.6875 0.4992 2.0132 C.2 1 noname -0.0134 11 C9 3.1623 1.7437 -2.5934 C.2 1 noname -0.0129 12 C10 -2.0459 1.7046 1.3296 C.2 1 noname -0.0031 13 N1 -2.4258 0.0946 3.0558 N.3 1 noname -0.1378 14 C11 4.2794 1.6856 -3.4206 C.2 1 noname 0.0002 15 C12 2.7847 3.0949 -2.5949 C.2 1 noname -0.0965 16 C13 -3.0530 0.9967 3.8229 C.2 1 noname 0.0373 17 C14 5.1416 0.6280 -3.8189 C.2 1 noname -0.0120 18 C15 4.5491 3.0006 -3.8226 C.2 1 noname 0.0709 19 N2 3.6147 3.8283 -3.3597 N.3 1 noname -0.0294 20 O3 -3.7416 0.6192 4.7954 O.2 1 noname -0.2749 21 N3 -2.9420 2.3034 3.5475 N.3 1 noname -0.0607 22 C16 4.8790 -0.6830 -3.4389 C.2 1 noname -0.0399 23 C17 6.2809 0.9401 -4.6161 C.2 1 noname -0.0445 24 N4 5.6725 3.2921 -4.5413 N.2 1 noname -0.2552 25 C18 3.5138 5.2102 -3.6208 C.3 1 noname -0.0603 26 C19 -3.6020 3.2525 4.3547 C.3 1 noname -0.0076 27 C20 5.7319 -1.7060 -3.8366 C.2 1 noname -0.0448 28 C21 3.7636 -0.9711 -2.6612 C.2 1 noname -0.0448 29 C22 6.5339 2.3053 -4.9637 C.2 1 noname -0.0035 30 C23 5.4694 -3.0170 -3.4566 C.2 1 noname -0.0569 31 C24 3.5010 -2.2821 -2.2811 C.2 1 noname -0.0569 32 C25 4.3539 -3.3051 -2.6788 C.2 1 noname -0.0579 33 H1 -0.2802 -1.2002 2.1273 H 1 noname 0.0648 34 H2 3.2162 -0.2466 -1.8551 H 1 noname 0.0658 35 H3 -1.5454 3.1079 -0.2969 H 1 noname 0.0651 36 H4 -2.9191 2.2685 1.6576 H 1 noname 0.0640 37 H5 -2.5094 -0.8903 3.2634 H 1 noname 0.1384 38 H6 1.9390 3.5275 -2.0604 H 1 noname 0.0798 39 H7 -2.3762 2.5657 2.7530 H 1 noname 0.1320 40 H8 6.9480 0.1474 -4.9546 H 1 noname 0.0645 41 H9 3.4739 5.7561 -2.6782 H 1 noname 0.0436 42 H10 4.3823 5.5363 -4.1930 H 1 noname 0.0436 43 H11 2.6071 5.4066 -4.1930 H 1 noname 0.0436 44 H12 -3.4362 3.0141 5.4053 H 1 noname 0.0397 45 H13 -3.2093 4.2467 4.1414 H 1 noname 0.0397 46 H14 -4.6707 3.2306 4.1414 H 1 noname 0.0397 47 H15 6.6066 -1.4802 -4.4465 H 1 noname 0.0629 48 H16 3.0948 -0.1689 -2.3493 H 1 noname 0.0629 49 H17 7.3976 2.5987 -5.5604 H 1 noname 0.0840 50 H18 6.1382 -3.8192 -3.7685 H 1 noname 0.0622 51 H19 2.6263 -2.5079 -1.6712 H 1 noname 0.0622 52 H20 4.1480 -4.3331 -2.3808 H 1 noname 0.0622 @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 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 2 30 22 28 1 31 23 29 2 32 24 29 1 33 27 30 1 34 28 31 2 35 30 32 2 36 31 32 1 37 6 33 1 38 8 34 1 39 9 35 1 40 12 36 1 41 13 37 1 42 15 38 1 43 21 39 1 44 23 40 1 45 25 41 1 46 25 42 1 47 25 43 1 48 26 44 1 49 26 45 1 50 26 46 1 51 27 47 1 52 28 48 1 53 29 49 1 54 30 50 1 55 31 51 1 56 32 52 1 @SUBSTRUCTURE 1 noname 1