@MOLECULE 13533 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 1.2224 -5.3069 1.6745 O.2 1 noname -0.2533 2 C1 1.1224 -4.0666 1.5558 C.2 1 noname 0.1247 3 N1 0.0747 -3.4265 0.8269 N.3 1 noname -0.1248 4 N2 2.0240 -3.1628 2.1223 N.3 1 noname -0.1121 5 C2 -1.0018 -4.1354 0.3741 C.2 1 noname -0.0204 6 C3 2.6140 -3.1452 3.3472 C.2 1 noname -0.0192 7 C4 -1.3976 -4.1285 -0.9957 C.2 1 noname -0.0133 8 C5 -1.6883 -4.9328 1.3297 C.2 1 noname -0.0195 9 N3 3.7241 -2.4122 3.6037 N.3 1 noname 0.0058 10 C6 2.2245 -3.8429 4.4892 C.2 1 noname 0.0291 11 C7 -2.4975 -4.9849 -1.4067 C.2 1 noname -0.0126 12 C8 -0.7144 -3.3282 -1.9801 C.2 1 noname -0.0377 13 C9 -2.7184 -5.7818 0.9452 C.2 1 noname -0.0174 14 N4 4.0321 -2.6596 4.8598 N.2 1 noname -0.3044 15 C10 4.4505 -1.5450 2.7618 C.2 1 noname -0.0222 16 C11 3.1713 -3.5011 5.4446 C.2 1 noname 0.0308 17 C12 -3.1340 -5.7978 -0.4075 C.2 1 noname 0.0129 18 C13 -2.9167 -5.0334 -2.7739 C.2 1 noname -0.0352 19 C14 -1.1440 -3.3923 -3.3299 C.2 1 noname -0.0548 20 C15 5.6177 -0.8598 3.2362 C.2 1 noname -0.0466 21 C16 4.0315 -1.3057 1.3904 C.2 1 noname -0.0466 22 C17 3.2192 -3.9707 6.8262 C.3 1 noname 0.0585 23 O2 -4.1486 -6.6614 -0.7057 O.3 1 noname -0.2712 24 C18 -2.2278 -4.2286 -3.7228 C.2 1 noname -0.0541 25 C19 6.3607 0.0412 2.3919 C.2 1 noname -0.0625 26 C20 4.7478 -0.4175 0.5263 C.2 1 noname -0.0625 27 C21 3.1243 -2.7743 7.7751 C.3 1 noname -0.0545 28 C22 4.5366 -4.7103 7.0680 C.3 1 noname -0.0545 29 C23 2.0469 -4.9198 7.0832 C.3 1 noname -0.0545 30 C24 -5.3685 -5.9875 -0.4079 C.3 1 noname 0.0661 31 C25 5.8944 0.2325 1.0524 C.2 1 noname -0.0776 32 C26 -6.5932 -6.7680 -0.8800 C.3 1 noname 0.0225 33 C27 6.6355 1.1420 0.1835 C.3 1 noname -0.0059 34 N5 -7.7678 -5.8756 -0.9741 N.3 1 noname -0.2964 35 C28 -8.9955 -6.7328 -1.0114 C.3 1 noname 0.0220 36 C29 -7.5834 -4.7617 -1.9742 C.3 1 noname 0.0220 37 C30 -10.1111 -6.1590 -1.9443 C.3 1 noname 0.0595 38 C31 -8.2703 -5.0731 -3.3254 C.3 1 noname 0.0595 39 O3 -9.6505 -5.5100 -3.1694 O.3 1 noname -0.3786 40 H1 0.0957 -2.4372 0.6245 H 1 noname 0.1385 41 H2 2.2983 -2.3825 1.5426 H 1 noname 0.1398 42 H3 -1.4178 -4.8923 2.3848 H 1 noname 0.0640 43 H4 1.3693 -4.5080 4.6085 H 1 noname 0.0674 44 H5 0.1189 -2.6809 -1.7065 H 1 noname 0.0629 45 H6 -3.1909 -6.4223 1.6898 H 1 noname 0.0650 46 H7 -3.7441 -5.6706 -3.0863 H 1 noname 0.0630 47 H8 -0.6321 -2.7880 -4.0789 H 1 noname 0.0622 48 H9 5.9476 -1.0276 4.2615 H 1 noname 0.0643 49 H10 3.1492 -1.8099 0.9962 H 1 noname 0.0643 50 H11 -2.5354 -4.2531 -4.7682 H 1 noname 0.0622 51 H12 7.2471 0.5614 2.7548 H 1 noname 0.0626 52 H13 4.4298 -0.2414 -0.5013 H 1 noname 0.0626 53 H14 3.1521 -3.1256 8.8066 H 1 noname 0.0240 54 H15 3.9637 -2.1021 7.5974 H 1 noname 0.0240 55 H16 2.1893 -2.2429 7.5974 H 1 noname 0.0240 56 H17 4.7077 -4.8064 8.1402 H 1 noname 0.0240 57 H18 4.4846 -5.7017 6.6181 H 1 noname 0.0240 58 H19 5.3559 -4.1496 6.6181 H 1 noname 0.0240 59 H20 1.9027 -5.0365 8.1573 H 1 noname 0.0240 60 H21 1.1415 -4.5077 6.6377 H 1 noname 0.0240 61 H22 2.2615 -5.8912 6.6377 H 1 noname 0.0240 62 H23 -5.4072 -5.9468 0.6806 H 1 noname 0.0585 63 H24 -5.3267 -5.0647 -0.9866 H 1 noname 0.0585 64 H25 -6.3884 -7.1034 -1.8967 H 1 noname 0.0454 65 H26 -6.8298 -7.4954 -0.1034 H 1 noname 0.0454 66 H27 7.2063 1.8425 0.7931 H 1 noname 0.0279 67 H28 7.3168 0.5691 -0.4457 H 1 noname 0.0279 68 H29 5.9369 1.6935 -0.4457 H 1 noname 0.0279 69 H30 -8.6722 -7.6769 -1.4498 H 1 noname 0.0454 70 H31 -9.3910 -6.7107 0.0041 H 1 noname 0.0454 71 H32 -8.0982 -3.8981 -1.5531 H 1 noname 0.0454 72 H33 -6.5124 -4.7152 -2.1710 H 1 noname 0.0454 73 H34 -10.6912 -7.0107 -2.2996 H 1 noname 0.0579 74 H35 -10.6015 -5.3584 -1.3906 H 1 noname 0.0579 75 H36 -8.3336 -4.1357 -3.8780 H 1 noname 0.0579 76 H37 -7.7528 -5.9283 -3.7601 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 8 2 8 6 9 1 9 6 10 2 10 7 11 1 11 7 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 10 16 1 16 11 17 1 17 11 18 2 18 12 19 1 19 13 17 2 20 14 16 2 21 15 20 2 22 15 21 1 23 16 22 1 24 17 23 1 25 18 24 1 26 19 24 2 27 20 25 1 28 21 26 2 29 22 27 1 30 22 28 1 31 22 29 1 32 23 30 1 33 25 31 2 34 26 31 1 35 30 32 1 36 31 33 1 37 32 34 1 38 34 35 1 39 34 36 1 40 35 37 1 41 36 38 1 42 37 39 1 43 38 39 1 44 3 40 1 45 4 41 1 46 8 42 1 47 10 43 1 48 12 44 1 49 13 45 1 50 18 46 1 51 19 47 1 52 20 48 1 53 21 49 1 54 24 50 1 55 25 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 30 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 33 68 1 73 35 69 1 74 35 70 1 75 36 71 1 76 36 72 1 77 37 73 1 78 37 74 1 79 38 75 1 80 38 76 1 @SUBSTRUCTURE 1 noname 1