@MOLECULE 86278233 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 0.8123 -7.0731 2.7143 O.2 1 noname -0.2913 2 N1 3.7490 -4.7563 3.3111 N.3 1 noname -0.2897 3 N2 0.2686 -3.4404 4.8880 N.3 1 noname -0.3030 4 N3 2.8076 -7.2721 1.9187 N.3 1 noname -0.0841 5 N4 -4.6542 -1.7535 5.0457 N.1 1 noname -0.1902 6 C1 2.2917 -5.2451 3.4041 C.3 1 noname 0.0973 7 C2 1.9891 -5.4495 4.9388 C.3 1 noname -0.0132 8 C3 1.3395 -4.2309 2.6498 C.3 1 noname -0.0132 9 C4 0.7938 -3.0767 3.5352 C.3 1 noname 0.0005 10 C5 0.7455 -4.7275 5.5123 C.3 1 noname 0.0005 11 C6 4.8750 -5.7541 3.4975 C.3 1 noname -0.0008 12 C7 4.0585 -3.3310 3.7842 C.3 1 noname -0.0008 13 C8 6.2686 -5.1995 3.8913 C.3 1 noname -0.0403 14 C9 4.9865 -3.1795 5.0366 C.3 1 noname -0.0403 15 C10 1.9595 -6.5460 2.6864 C.2 1 noname 0.0429 16 C11 6.1224 -4.2375 5.0805 C.3 1 noname -0.0509 17 C12 -1.2033 -3.3886 4.7160 C.3 1 noname 0.0004 18 C13 -2.1460 -3.7463 5.8934 C.3 1 noname -0.0132 19 C14 -3.6448 -4.0364 5.5442 C.3 1 noname 0.1083 20 C15 -3.8115 -5.0084 4.3623 C.2 1 noname -0.0442 21 C16 -4.3293 -4.5169 6.8228 C.2 1 noname -0.0442 22 C17 -4.1895 -2.7781 5.2755 C.1 1 noname 0.0721 23 C18 -4.8456 -4.8150 3.4002 C.2 1 noname -0.0502 24 C19 -4.2882 -3.7383 8.0227 C.2 1 noname -0.0502 25 C20 -3.0146 -6.1864 4.1942 C.2 1 noname -0.0502 26 C21 -5.0837 -5.7249 6.8961 C.2 1 noname -0.0502 27 C22 -5.0792 -5.7165 2.3575 C.2 1 noname -0.0587 28 C23 -4.9523 -4.1283 9.1997 C.2 1 noname -0.0587 29 C24 -3.2501 -7.0946 3.1397 C.2 1 noname -0.0587 30 C25 -5.7585 -6.1162 8.0688 C.2 1 noname -0.0587 31 C26 -5.6907 -5.3220 9.2253 C.2 1 noname -0.0612 32 C27 -4.2916 -6.8689 2.2230 C.2 1 noname -0.0612 33 H1 1.9233 -6.5154 5.1574 H 1 noname 0.0303 34 H2 0.5051 -4.7757 2.2082 H 1 noname 0.0303 35 H3 1.8643 -3.8116 1.7914 H 1 noname 0.0303 36 H4 2.8710 -5.0722 5.4565 H 1 noname 0.0303 37 H5 0.0305 -2.5265 2.9850 H 1 noname 0.0431 38 H6 1.6782 -2.4704 3.7304 H 1 noname 0.0431 39 H7 -0.0854 -5.4301 5.5759 H 1 noname 0.0431 40 H8 0.9118 -4.5335 6.5719 H 1 noname 0.0431 41 H9 4.5707 -6.5154 4.2158 H 1 noname 0.0430 42 H10 4.9596 -6.3503 2.5889 H 1 noname 0.0430 43 H11 3.1254 -2.7946 3.9563 H 1 noname 0.0430 44 H12 4.6466 -2.8886 2.9801 H 1 noname 0.0430 45 H13 6.7003 -4.6669 3.0440 H 1 noname 0.0279 46 H14 6.9645 -6.0067 4.1199 H 1 noname 0.0279 47 H15 4.3869 -3.2523 5.9440 H 1 noname 0.0279 48 H16 5.4144 -2.1782 4.9878 H 1 noname 0.0279 49 H17 6.0495 -4.8107 6.0048 H 1 noname 0.0267 50 H18 7.0679 -3.7089 5.2018 H 1 noname 0.0267 51 H19 -1.4868 -3.9652 3.8356 H 1 noname 0.0431 52 H20 -1.4507 -2.3852 4.3694 H 1 noname 0.0431 53 H21 -2.0942 -2.9642 6.6509 H 1 noname 0.0303 54 H22 -1.7606 -4.6862 6.2887 H 1 noname 0.0303 55 H23 2.5044 -7.9756 1.3315 H 1 noname 0.1272 56 H24 3.7522 -7.1016 1.9415 H 1 noname 0.1272 57 H25 -5.4664 -4.0041 3.4623 H 1 noname 0.0626 58 H26 -3.7737 -2.8519 8.0528 H 1 noname 0.0626 59 H27 -2.2538 -6.4000 4.8498 H 1 noname 0.0626 60 H28 -5.1765 -6.3445 6.0899 H 1 noname 0.0626 61 H29 -4.9090 -3.5333 10.0324 H 1 noname 0.0622 62 H30 -5.8346 -5.5375 1.6941 H 1 noname 0.0622 63 H31 -2.6681 -7.9270 3.0419 H 1 noname 0.0622 64 H32 -6.3128 -6.9763 8.0749 H 1 noname 0.0622 65 H33 -4.4813 -7.5348 1.4676 H 1 noname 0.0622 66 H34 -6.1877 -5.6036 10.0783 H 1 noname 0.0622 @BOND 1 1 15 2 2 2 6 1 3 2 11 1 4 2 12 1 5 3 9 1 6 3 10 1 7 3 17 1 8 4 15 1 9 4 55 1 10 4 56 1 11 5 22 3 12 6 7 1 13 6 8 1 14 6 15 1 15 7 10 1 16 7 33 1 17 7 36 1 18 8 9 1 19 8 34 1 20 8 35 1 21 9 37 1 22 9 38 1 23 10 39 1 24 10 40 1 25 11 13 1 26 11 41 1 27 11 42 1 28 12 14 1 29 12 43 1 30 12 44 1 31 13 16 1 32 13 45 1 33 13 46 1 34 14 16 1 35 14 47 1 36 14 48 1 37 16 49 1 38 16 50 1 39 17 18 1 40 17 51 1 41 17 52 1 42 18 19 1 43 18 53 1 44 18 54 1 45 19 20 1 46 19 21 1 47 19 22 1 48 20 23 2 49 20 25 1 50 21 24 2 51 21 26 1 52 23 27 1 53 23 57 1 54 24 28 1 55 24 58 1 56 25 29 2 57 25 59 1 58 26 30 2 59 26 60 1 60 27 32 2 61 27 62 1 62 28 31 2 63 28 61 1 64 29 32 1 65 29 63 1 66 30 31 1 67 30 64 1 68 31 66 1 69 32 65 1 @SUBSTRUCTURE 1 noname 1