@MOLECULE 127449 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.4803 -2.5733 2.0803 O.2 1 noname -0.2505 2 C1 1.5271 -1.3250 2.1251 C.2 1 noname 0.1326 3 N1 1.7298 -0.5264 1.0410 N.3 1 noname -0.0963 4 N2 1.3833 -0.6005 3.2522 N.3 1 noname -0.1001 5 C2 1.7049 0.7464 1.5022 C.2 1 noname 0.0666 6 C3 1.9263 -0.9183 -0.3405 C.3 1 noname 0.0280 7 C4 1.5161 0.6780 2.8886 C.2 1 noname 0.0540 8 C5 1.1416 -1.0921 4.5514 C.3 1 noname 0.0355 9 C6 1.8310 1.9996 0.8666 C.2 1 noname 0.0554 10 C7 3.4400 -0.8768 -0.7679 C.3 1 noname -0.0129 11 C8 1.0472 -2.1180 -0.8390 C.3 1 noname -0.0129 12 C9 1.4969 1.8340 3.6884 C.2 1 noname 0.0385 13 C10 -0.3669 -1.1887 4.7878 C.3 1 noname 0.0569 14 N3 1.9205 2.1885 -0.4698 N.2 1 noname -0.2122 15 C11 1.8227 3.1608 1.6957 C.2 1 noname 0.0317 16 C12 3.8518 -2.0564 -1.6925 C.3 1 noname 0.0482 17 C13 1.8892 -3.4165 -0.8002 C.3 1 noname 0.0482 18 N4 1.6677 3.0230 3.0440 N.2 1 noname -0.2291 19 O2 -0.6102 -1.6838 6.0963 O.3 1 noname -0.3949 20 C14 1.9772 3.4241 -1.0616 C.2 1 noname 0.0276 21 C15 1.9404 4.4599 1.1397 C.2 1 noname 0.0061 22 O3 3.2240 -3.3467 -1.3992 O.3 1 noname -0.3811 23 C16 1.8206 3.3536 -2.4568 C.2 1 noname 0.0218 24 C17 2.0186 4.6108 -0.2655 C.2 1 noname 0.0024 25 C18 2.5005 2.4737 -3.3014 C.2 1 noname 0.0348 26 C19 0.8018 3.9625 -3.1942 C.2 1 noname -0.0492 27 N5 1.7768 2.4650 -4.4482 N.2 1 noname -0.2901 28 N6 0.7955 3.3206 -4.3857 N.3 1 noname -0.0093 29 C20 -0.1413 3.5459 -5.4152 C.3 1 noname -0.0146 30 C21 -0.8921 2.2469 -5.7148 C.3 1 noname 0.0609 31 O4 -1.8355 2.4738 -6.7515 O.3 1 noname -0.3945 32 H1 1.4457 -0.0774 -0.8404 H 1 noname 0.0478 33 H2 1.5521 -2.1018 4.5588 H 1 noname 0.0464 34 H3 1.5434 -0.3356 5.2255 H 1 noname 0.0464 35 H4 3.5615 0.0249 -1.3681 H 1 noname 0.0306 36 H5 4.0176 -1.0040 0.1477 H 1 noname 0.0306 37 H6 0.2422 -2.2470 -0.1155 H 1 noname 0.0306 38 H7 0.8133 -1.9295 -1.8868 H 1 noname 0.0306 39 H8 1.3547 1.8093 4.7688 H 1 noname 0.0857 40 H9 -0.7755 -0.1782 4.7786 H 1 noname 0.0577 41 H10 -0.7669 -1.9445 4.1119 H 1 noname 0.0577 42 H11 3.4958 -1.8070 -2.6920 H 1 noname 0.0566 43 H12 4.9139 -2.2306 -1.5199 H 1 noname 0.0566 44 H13 2.0806 -3.6275 0.2519 H 1 noname 0.0566 45 H14 1.3598 -4.1447 -1.4146 H 1 noname 0.0566 46 H15 -0.6074 -2.6436 6.0809 H 1 noname 0.2100 47 H16 1.9705 5.3360 1.7876 H 1 noname 0.0646 48 H17 2.1071 5.5996 -0.7156 H 1 noname 0.0646 49 H18 3.4114 1.9082 -3.1051 H 1 noname 0.0863 50 H19 0.1417 4.7778 -2.8981 H 1 noname 0.0816 51 H20 -0.8529 4.2630 -5.0058 H 1 noname 0.0514 52 H21 0.4511 3.8060 -6.2924 H 1 noname 0.0514 53 H22 -0.1785 1.5308 -6.1225 H 1 noname 0.0580 54 H23 -1.4825 1.9877 -4.8359 H 1 noname 0.0580 55 H24 -2.1454 1.6314 -7.0921 H 1 noname 0.2100 @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 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 9 14 2 15 9 15 1 16 10 16 1 17 11 17 1 18 12 18 2 19 13 19 1 20 14 20 1 21 15 21 2 22 15 18 1 23 16 22 1 24 17 22 1 25 20 23 1 26 20 24 2 27 21 24 1 28 23 25 1 29 23 26 2 30 25 27 2 31 26 28 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 6 32 1 37 8 33 1 38 8 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 13 40 1 45 13 41 1 46 16 42 1 47 16 43 1 48 17 44 1 49 17 45 1 50 19 46 1 51 21 47 1 52 24 48 1 53 25 49 1 54 26 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1