@MOLECULE 143013 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 1.4447 -0.1914 -0.0952 O.3 1 noname -0.3534 2 C1 1.9166 1.0863 -0.0792 C.2 1 noname 0.1319 3 C2 0.1062 -0.1211 0.0466 C.2 1 noname 0.0331 4 N1 0.9127 1.9731 0.0695 N.2 1 noname -0.2002 5 N2 3.2096 1.4181 -0.1960 N.3 1 noname -0.0643 6 C3 -0.1991 1.2438 0.1495 C.2 1 noname 0.0475 7 C4 -0.8482 -1.1680 0.0953 C.2 1 noname 0.0063 8 C5 -1.5292 1.6662 0.3094 C.2 1 noname 0.0236 9 C6 -2.1916 -0.7290 0.2549 C.2 1 noname -0.0132 10 C7 -2.5536 0.6639 0.3593 C.2 1 noname -0.0095 11 C8 -3.9338 1.0422 0.4931 C.2 1 noname 0.0234 12 N3 -4.8972 0.0623 0.3903 N.2 1 noname -0.2262 13 C9 -4.3558 2.3956 0.6823 C.2 1 noname -0.0039 14 C10 -6.2169 0.3336 0.4424 C.2 1 noname 0.0248 15 C11 -5.7156 2.7302 0.7690 C.2 1 noname -0.0025 16 C12 -6.6551 1.6841 0.6549 C.2 1 noname -0.0056 17 C13 -7.1805 -0.6538 0.1635 C.2 1 noname -0.0044 18 N4 -7.9704 2.0080 0.7117 N.2 1 noname -0.2393 19 C14 -8.5106 -0.2073 0.0136 C.2 1 noname 0.0154 20 C15 -8.9320 1.0967 0.4044 C.2 1 noname -0.0032 21 N5 -9.2776 -0.8999 -0.8684 N.3 1 noname -0.1215 22 C16 -9.0748 -0.8358 -2.2721 C.3 1 noname 0.0201 23 C17 -10.6544 -1.2157 -0.8657 C.3 1 noname 0.0201 24 C18 -10.6042 -0.6905 -2.3215 C.3 1 noname 0.0360 25 N6 -11.2910 -1.4513 -3.3888 N.3 1 noname -0.2949 26 C19 -12.7887 -1.3378 -3.1566 C.3 1 noname 0.0140 27 C20 -10.8004 -1.0978 -4.7982 C.3 1 noname 0.0115 28 C21 -13.7303 -1.2785 -4.3949 C.3 1 noname 0.0193 29 C22 -11.7199 -0.1637 -5.6505 C.3 1 noname 0.0111 30 N7 -13.1698 -0.5423 -5.5872 N.3 1 noname -0.3010 31 C23 -14.1183 -2.6994 -4.8091 C.3 1 noname -0.0483 32 C24 -13.9930 0.6335 -5.8651 C.3 1 noname -0.0129 33 H1 3.9143 0.6958 -0.2400 H 1 noname 0.1278 34 H2 3.4796 2.3903 -0.2400 H 1 noname 0.1278 35 H3 -0.5728 -2.2197 0.0169 H 1 noname 0.0651 36 H4 -1.7572 2.7289 0.3914 H 1 noname 0.0653 37 H5 -2.9727 -1.4881 0.2987 H 1 noname 0.0630 38 H6 -3.6196 3.1955 0.7626 H 1 noname 0.0646 39 H7 -6.0301 3.7629 0.9193 H 1 noname 0.0646 40 H8 -6.9115 -1.7058 0.0690 H 1 noname 0.0663 41 H9 -9.9787 1.3940 0.4676 H 1 noname 0.0856 42 H10 -8.5584 0.0824 -2.5521 H 1 noname 0.0451 43 H11 -8.7331 -1.7942 -2.6631 H 1 noname 0.0451 44 H12 -10.8079 -2.2935 -0.8126 H 1 noname 0.0451 45 H13 -11.2058 -0.5532 -0.1985 H 1 noname 0.0451 46 H14 -11.1140 0.2308 -2.6034 H 1 noname 0.0494 47 H15 -13.0514 -2.2604 -2.6390 H 1 noname 0.0446 48 H16 -12.9113 -0.3777 -2.6554 H 1 noname 0.0446 49 H17 -9.8793 -0.5368 -4.6399 H 1 noname 0.0444 50 H18 -10.7748 -2.0485 -5.3307 H 1 noname 0.0444 51 H19 -14.6045 -0.6949 -4.1060 H 1 noname 0.0477 52 H20 -11.6640 0.8275 -5.2005 H 1 noname 0.0443 53 H21 -11.4330 -0.3062 -6.6923 H 1 noname 0.0443 54 H22 -14.2837 -3.3052 -3.9182 H 1 noname 0.0247 55 H23 -15.0323 -2.6681 -5.4021 H 1 noname 0.0247 56 H24 -13.3152 -3.1370 -5.4021 H 1 noname 0.0247 57 H25 -14.3097 1.0857 -4.9253 H 1 noname 0.0394 58 H26 -13.4126 1.3561 -6.4387 H 1 noname 0.0394 59 H27 -14.8706 0.3352 -6.4387 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 18 20 1 23 19 21 1 24 19 20 2 25 21 22 1 26 21 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 28 26 1 33 27 29 1 34 28 30 1 35 28 31 1 36 29 30 1 37 30 32 1 38 5 33 1 39 5 34 1 40 7 35 1 41 8 36 1 42 9 37 1 43 13 38 1 44 15 39 1 45 17 40 1 46 20 41 1 47 22 42 1 48 22 43 1 49 23 44 1 50 23 45 1 51 24 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 27 50 1 56 28 51 1 57 29 52 1 58 29 53 1 59 31 54 1 60 31 55 1 61 31 56 1 62 32 57 1 63 32 58 1 64 32 59 1 @SUBSTRUCTURE 1 noname 1