@MOLECULE 72941784 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 1.4547 5.1886 -0.4976 O.3 1 noname -0.3873 2 O2 3.6484 -5.2132 0.6254 O.2 1 noname -0.2916 3 O3 -0.3123 6.9542 -1.3281 O.3 1 noname -0.3815 4 N1 4.1450 -5.3247 -2.1200 N.3 1 noname -0.0415 5 N2 6.2661 -5.8897 -2.4615 N.2 1 noname -0.2419 6 C1 -0.1219 0.2501 0.0138 C.3 1 noname -0.0326 7 C2 0.4880 -0.2643 1.3952 C.3 1 noname -0.0346 8 C3 0.7712 -1.7805 1.3844 C.3 1 noname -0.0321 9 C4 0.2567 1.7873 -0.1814 C.3 1 noname -0.0264 10 C5 1.7963 -2.1681 0.2034 C.3 1 noname -0.0196 11 C6 -0.4089 2.5431 1.0628 C.3 1 noname -0.0329 12 C7 0.1283 -0.7121 -1.2424 C.3 1 noname -0.0491 13 C8 1.3112 -1.7515 -1.2747 C.3 1 noname -0.0466 14 C9 -0.3428 0.3607 2.5437 C.3 1 noname -0.0496 15 C10 1.8415 -3.7072 0.5149 C.3 1 noname 0.0249 16 C11 1.3361 -2.4831 2.6322 C.3 1 noname -0.0489 17 C12 -0.1892 1.9039 2.4833 C.3 1 noname -0.0495 18 C13 -0.3259 2.4610 -1.4996 C.3 1 noname -0.0445 19 C14 1.8814 -3.8033 2.0736 C.3 1 noname -0.0426 20 C15 -0.0581 4.0611 1.1355 C.3 1 noname -0.0185 21 C16 1.8197 1.8505 -0.3676 C.3 1 noname -0.0591 22 C17 0.1008 4.8064 -0.2428 C.3 1 noname 0.0884 23 C18 3.2418 -1.5256 0.3201 C.3 1 noname -0.0587 24 C19 -0.5426 4.0123 -1.4458 C.3 1 noname -0.0213 25 C20 2.8892 -4.5659 -0.1050 C.2 1 noname 0.1480 26 C21 -0.5397 6.2210 -0.1066 C.3 1 noname 0.0751 27 C22 2.9149 -4.8683 -1.5484 C.3 1 noname 0.0760 28 C23 -0.8545 8.2766 -1.2799 C.3 1 noname 0.0357 29 C24 4.2750 -5.6752 -3.4098 C.2 1 noname -0.0698 30 C25 5.3661 -5.4792 -1.5660 C.2 1 noname -0.0472 31 C26 5.6098 -6.0046 -3.6130 C.2 1 noname 0.0085 32 H1 -1.2184 0.2258 0.1157 H 1 noname 0.0311 33 H2 1.4743 0.1102 1.6236 H 1 noname 0.0309 34 H3 -0.2061 -2.2353 1.1940 H 1 noname 0.0311 35 H4 -1.4977 2.4950 0.9058 H 1 noname 0.0309 36 H5 -0.7787 -1.2972 -1.3979 H 1 noname 0.0270 37 H6 0.2221 -0.1109 -2.1503 H 1 noname 0.0270 38 H7 1.0164 -2.6421 -1.8256 H 1 noname 0.0272 39 H8 2.0766 -1.2500 -1.8839 H 1 noname 0.0272 40 H9 -1.3897 0.0695 2.4526 H 1 noname 0.0270 41 H10 0.0279 0.0170 3.5125 H 1 noname 0.0270 42 H11 0.8797 -4.1244 0.1957 H 1 noname 0.0389 43 H12 0.5694 -2.6907 3.3776 H 1 noname 0.0270 44 H13 2.1463 -1.9118 3.1000 H 1 noname 0.0270 45 H14 -0.8988 2.3476 3.1825 H 1 noname 0.0270 46 H15 0.8114 2.1621 2.8369 H 1 noname 0.0270 47 H16 -1.2641 1.9870 -1.7849 H 1 noname 0.0273 48 H17 0.3334 2.2830 -2.3592 H 1 noname 0.0273 49 H18 1.3033 -4.6712 2.4015 H 1 noname 0.0274 50 H19 2.8959 -3.9162 2.4638 H 1 noname 0.0274 51 H20 -0.8502 4.5128 1.7481 H 1 noname 0.0300 52 H21 0.8677 4.2052 1.7067 H 1 noname 0.0300 53 H22 2.1680 2.8262 -0.5905 H 1 noname 0.0236 54 H23 2.1408 1.2486 -1.2458 H 1 noname 0.0236 55 H24 2.4002 1.5970 0.5086 H 1 noname 0.0236 56 H25 3.8697 -1.8193 -0.5201 H 1 noname 0.0236 57 H26 3.2064 -0.4501 0.2400 H 1 noname 0.0236 58 H27 3.7914 -1.7568 1.2248 H 1 noname 0.0236 59 H28 -1.6241 4.1862 -1.4483 H 1 noname 0.0297 60 H29 -0.1518 4.4543 -2.3718 H 1 noname 0.0297 61 H30 -1.6076 6.0704 0.1094 H 1 noname 0.0596 62 H31 -0.0488 6.6870 0.7633 H 1 noname 0.0596 63 H32 2.0180 4.4510 -0.4084 H 1 noname 0.2109 64 H33 2.1197 -5.5750 -1.7858 H 1 noname 0.0554 65 H34 2.5441 -4.0112 -2.1104 H 1 noname 0.0554 66 H35 -0.6561 8.7852 -2.2234 H 1 noname 0.0529 67 H36 -1.9307 8.2223 -1.1158 H 1 noname 0.0529 68 H37 -0.3899 8.8303 -0.4640 H 1 noname 0.0529 69 H38 3.5507 -5.7039 -4.1256 H 1 noname 0.0808 70 H39 5.6372 -5.3168 -0.6025 H 1 noname 0.1015 71 H40 6.0338 -6.2909 -4.4914 H 1 noname 0.0853 @BOND 1 22 1 1 2 1 63 1 3 2 25 2 4 3 26 1 5 3 28 1 6 4 27 1 7 4 29 1 8 4 30 1 9 5 30 2 10 5 31 1 11 6 7 1 12 6 9 1 13 6 12 1 14 6 32 1 15 7 8 1 16 7 14 1 17 7 33 1 18 8 10 1 19 8 16 1 20 8 34 1 21 9 11 1 22 9 18 1 23 9 21 1 24 10 13 1 25 10 15 1 26 10 23 1 27 11 17 1 28 11 20 1 29 11 35 1 30 12 13 1 31 12 36 1 32 12 37 1 33 13 38 1 34 13 39 1 35 14 17 1 36 14 40 1 37 14 41 1 38 15 19 1 39 15 25 1 40 15 42 1 41 16 19 1 42 16 43 1 43 16 44 1 44 17 45 1 45 17 46 1 46 18 24 1 47 18 47 1 48 18 48 1 49 19 49 1 50 19 50 1 51 20 22 1 52 20 51 1 53 20 52 1 54 21 53 1 55 21 54 1 56 21 55 1 57 22 24 1 58 22 26 1 59 23 56 1 60 23 57 1 61 23 58 1 62 24 59 1 63 24 60 1 64 25 27 1 65 26 61 1 66 26 62 1 67 27 64 1 68 27 65 1 69 28 66 1 70 28 67 1 71 28 68 1 72 29 31 2 73 29 69 1 74 30 70 1 75 31 71 1 @SUBSTRUCTURE 1 noname 1