@MOLECULE 127355 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7890 3.4207 -3.6888 O.2 1 noname -0.2494 2 C1 0.3777 3.0397 -3.4516 C.2 1 noname 0.1356 3 N1 0.7527 1.7241 -3.4507 N.3 1 noname -0.0933 4 N2 1.3947 3.8888 -3.1702 N.3 1 noname -0.1068 5 C2 -0.0404 0.5957 -3.7199 C.2 1 noname -0.0155 6 C3 2.0915 1.7820 -3.1798 C.2 1 noname 0.0674 7 C4 2.4722 3.1169 -2.9770 C.2 1 noname 0.0556 8 C5 -1.0727 0.6126 -4.7333 C.2 1 noname -0.0238 9 C6 0.2022 -0.6486 -3.0207 C.2 1 noname -0.0238 10 C7 3.1301 0.8076 -3.1727 C.2 1 noname 0.0574 11 C8 3.7831 3.5141 -2.6263 C.2 1 noname 0.0377 12 C9 -1.8013 -0.5687 -5.0886 C.2 1 noname -0.0413 13 C10 -0.4885 -1.8509 -3.3744 C.2 1 noname -0.0413 14 N3 3.0047 -0.3856 -3.7710 N.2 1 noname -0.2127 15 C11 4.4354 1.1828 -2.7160 C.2 1 noname 0.0307 16 N4 4.7026 2.5054 -2.4578 N.2 1 noname -0.2278 17 C12 -1.4763 -1.7843 -4.4062 C.2 1 noname -0.0393 18 C13 4.0099 -1.2965 -3.8941 C.2 1 noname 0.0275 19 C14 5.4862 0.2236 -2.6610 C.2 1 noname 0.0059 20 C15 -2.1824 -3.0066 -4.7790 C.3 1 noname 0.0766 21 C16 3.7531 -2.3454 -4.8455 C.2 1 noname 0.0192 22 C17 5.2600 -1.0470 -3.2368 C.2 1 noname 0.0014 23 C18 -1.5007 -3.6393 -5.7740 C.1 1 noname 0.0683 24 C19 -3.5885 -2.6542 -5.2684 C.3 1 noname -0.0426 25 C20 -2.2821 -3.9293 -3.5626 C.3 1 noname -0.0426 26 C21 2.8052 -2.2125 -5.9167 C.2 1 noname 0.0454 27 C22 4.4854 -3.5644 -4.8866 C.2 1 noname 0.0454 28 N5 -0.9261 -4.1725 -6.6127 N.1 1 noname -0.1923 29 N6 2.6341 -3.1731 -6.8832 N.2 1 noname -0.1854 30 N7 4.2997 -4.5063 -5.8617 N.2 1 noname -0.1854 31 C23 3.3806 -4.3188 -6.8605 C.2 1 noname 0.1257 32 O2 3.2131 -5.2583 -7.8153 O.3 1 noname -0.2089 33 C24 2.2183 -6.1828 -7.4004 C.3 1 noname 0.0456 34 H1 1.3572 4.8966 -3.1153 H 1 noname 0.1386 35 H2 -1.3092 1.5453 -5.2455 H 1 noname 0.0639 36 H3 0.9250 -0.6811 -2.2055 H 1 noname 0.0639 37 H4 4.0732 4.5561 -2.4913 H 1 noname 0.0857 38 H5 -2.5776 -0.5434 -5.8533 H 1 noname 0.0626 39 H6 -0.2682 -2.7923 -2.8712 H 1 noname 0.0626 40 H7 6.4409 0.4565 -2.1895 H 1 noname 0.0646 41 H8 6.0305 -1.8156 -3.1755 H 1 noname 0.0646 42 H9 -4.2413 -2.4906 -4.4109 H 1 noname 0.0250 43 H10 -3.5467 -1.7472 -5.8714 H 1 noname 0.0250 44 H11 -3.9794 -3.4738 -5.8714 H 1 noname 0.0250 45 H12 -2.2551 -4.9682 -3.8914 H 1 noname 0.0250 46 H13 -1.4440 -3.7385 -2.8922 H 1 noname 0.0250 47 H14 -3.2181 -3.7385 -3.0376 H 1 noname 0.0250 48 H15 2.1759 -1.3265 -6.0015 H 1 noname 0.0848 49 H16 5.2329 -3.7899 -4.1259 H 1 noname 0.0848 50 H17 2.1838 -6.2149 -6.3114 H 1 noname 0.0536 51 H18 1.2480 -5.8696 -7.7856 H 1 noname 0.0536 52 H19 2.4597 -7.1735 -7.7856 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 7 2 11 7 11 1 12 8 12 1 13 9 13 2 14 10 14 2 15 10 15 1 16 11 16 2 17 12 17 2 18 13 17 1 19 14 18 1 20 15 19 2 21 15 16 1 22 17 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 20 24 1 28 20 25 1 29 21 26 2 30 21 27 1 31 23 28 3 32 26 29 1 33 27 30 2 34 29 31 2 35 30 31 1 36 31 32 1 37 32 33 1 38 4 34 1 39 8 35 1 40 9 36 1 41 11 37 1 42 12 38 1 43 13 39 1 44 19 40 1 45 22 41 1 46 24 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 27 49 1 54 33 50 1 55 33 51 1 56 33 52 1 @SUBSTRUCTURE 1 noname 1