@MOLECULE 71587581 60 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.9773 -1.2530 3.1296 O.2 1 noname -0.2900 2 O2 -0.6315 -3.2050 1.1585 O.2 1 noname -0.2900 3 O3 4.3542 5.3833 -2.2194 O.2 1 noname -0.2983 4 O4 7.0933 -10.3059 1.3780 O.2 1 noname -0.2983 5 O5 2.5811 9.0379 0.5475 O.3 1 noname -0.2208 6 O6 3.5076 -13.3019 -0.1460 O.3 1 noname -0.2208 7 O7 2.7517 7.2132 1.8565 O.2 1 noname -0.2617 8 O8 2.5913 -11.8058 1.2663 O.2 1 noname -0.2617 9 N1 1.5586 -1.0358 2.8961 N.3 1 noname -0.0664 10 N2 1.7752 -3.4576 1.4267 N.3 1 noname -0.0664 11 N3 3.4177 3.5809 -1.2669 N.3 1 noname -0.0800 12 N4 5.9825 -8.3876 1.7239 N.3 1 noname -0.0800 13 C1 2.5954 -3.2775 2.6607 C.3 1 noname 0.0878 14 C2 0.7391 -1.1883 1.6560 C.3 1 noname 0.0878 15 C3 3.9307 -4.0060 2.4964 C.3 1 noname -0.0288 16 C4 1.4870 -0.5731 0.4715 C.3 1 noname -0.0288 17 C5 0.4887 -2.6977 1.3831 C.2 1 noname 0.0493 18 C6 2.8574 -1.7693 2.9252 C.2 1 noname 0.0493 19 C7 3.6736 -5.4969 2.2680 C.3 1 noname -0.0501 20 C8 1.7337 0.9128 0.7403 C.3 1 noname -0.0501 21 C9 5.0090 -6.2254 2.1037 C.3 1 noname -0.0401 22 C10 2.4817 1.5280 -0.4441 C.3 1 noname -0.0401 23 C11 4.7519 -7.7163 1.8753 C.3 1 noname 0.0030 24 C12 2.7284 3.0139 -0.1753 C.3 1 noname 0.0030 25 C13 3.7431 4.8807 -1.2517 C.2 1 noname 0.0208 26 C14 6.0023 -9.7107 1.5123 C.2 1 noname 0.0208 27 C15 3.4085 5.6530 -0.1835 C.2 1 noname 0.0621 28 C16 4.8354 -10.4059 1.4436 C.2 1 noname 0.0621 29 C17 3.1639 6.9495 -0.3509 C.2 1 noname 0.0858 30 C18 4.7555 -11.4981 0.6888 C.2 1 noname 0.0858 31 C19 2.8293 7.7219 0.7174 C.2 1 noname 0.0962 32 C20 3.5887 -12.1933 0.6201 C.2 1 noname 0.0962 33 H1 -0.2045 -0.6488 1.7374 H 1 noname 0.0566 34 H2 2.0117 -3.6588 3.4986 H 1 noname 0.0566 35 H3 0.8892 -0.6843 -0.4331 H 1 noname 0.0287 36 H4 2.4420 -1.0821 0.3409 H 1 noname 0.0287 37 H5 4.4663 -3.5945 1.6409 H 1 noname 0.0287 38 H6 4.5297 -3.8745 3.3975 H 1 noname 0.0287 39 H7 2.0593 -4.0320 0.6985 H 1 noname 0.1318 40 H8 1.2624 -0.4899 3.6412 H 1 noname 0.1318 41 H9 3.0747 -5.6284 1.3668 H 1 noname 0.0268 42 H10 3.1381 -5.9084 3.1235 H 1 noname 0.0268 43 H11 0.7788 1.4218 0.8710 H 1 noname 0.0268 44 H12 2.3315 1.0240 1.6450 H 1 noname 0.0268 45 H13 5.5445 -5.8138 1.2482 H 1 noname 0.0279 46 H14 5.6079 -6.0939 3.0048 H 1 noname 0.0279 47 H15 1.8839 1.4168 -1.3488 H 1 noname 0.0279 48 H16 3.4366 1.0190 -0.5748 H 1 noname 0.0279 49 H17 4.1529 -7.8478 0.9742 H 1 noname 0.0433 50 H18 4.2163 -8.1278 2.7308 H 1 noname 0.0433 51 H19 1.7734 3.5229 -0.0447 H 1 noname 0.0433 52 H20 3.3262 3.1251 0.7293 H 1 noname 0.0433 53 H21 3.6563 3.0300 -2.0288 H 1 noname 0.1313 54 H22 6.8147 -7.8918 1.7729 H 1 noname 0.1313 55 H23 4.0455 -10.0990 1.9553 H 1 noname 0.0676 56 H24 3.3470 5.2501 0.7187 H 1 noname 0.0676 57 H25 5.5454 -11.8050 0.1770 H 1 noname 0.0688 58 H26 3.2254 7.3524 -1.2531 H 1 noname 0.0688 59 H27 1.9500 9.4979 1.1395 H 1 noname 0.2216 60 H28 2.8972 -14.0267 0.1040 H 1 noname 0.2216 @BOND 1 1 18 2 2 2 17 2 3 3 25 2 4 4 26 2 5 5 31 1 6 5 59 1 7 6 32 1 8 6 60 1 9 7 31 2 10 8 32 2 11 9 14 1 12 9 18 1 13 9 40 1 14 10 13 1 15 10 17 1 16 10 39 1 17 11 24 1 18 11 25 1 19 11 53 1 20 12 23 1 21 12 26 1 22 12 54 1 23 13 15 1 24 13 18 1 25 13 34 1 26 14 16 1 27 14 17 1 28 14 33 1 29 15 19 1 30 15 37 1 31 15 38 1 32 16 20 1 33 16 35 1 34 16 36 1 35 19 21 1 36 19 41 1 37 19 42 1 38 20 22 1 39 20 43 1 40 20 44 1 41 21 23 1 42 21 45 1 43 21 46 1 44 22 24 1 45 22 47 1 46 22 48 1 47 23 49 1 48 23 50 1 49 24 51 1 50 24 52 1 51 25 27 1 52 26 28 1 53 27 29 2 54 27 56 1 55 28 30 2 56 28 55 1 57 29 31 1 58 29 58 1 59 30 32 1 60 30 57 1 @SUBSTRUCTURE 1 noname 1