@MOLECULE 174573 72 76 1 SMALL USER_CHARGES @ATOM 1 O1 4.8781 3.4596 -0.2287 O.2 1 noname -0.2934 2 C1 5.3190 3.3654 0.9371 C.2 1 noname 0.0230 3 N1 6.5606 3.7829 1.2196 N.3 1 noname -0.0741 4 C2 4.5215 2.8275 1.9404 C.2 1 noname 0.0232 5 C3 7.5648 3.7281 0.2314 C.3 1 noname 0.0263 6 C4 5.0050 2.7099 3.2816 C.2 1 noname 0.0468 7 C5 3.1979 2.3769 1.6630 C.2 1 noname 0.0164 8 C6 8.8782 4.2596 0.8088 C.3 1 noname 0.0562 9 O2 6.2551 3.1420 3.5521 O.3 1 noname -0.2682 10 C7 4.2319 2.1579 4.3505 C.2 1 noname -0.0089 11 C8 2.3761 1.8187 2.7122 C.2 1 noname -0.0278 12 O3 9.8895 4.2044 -0.1864 O.3 1 noname -0.3949 13 C9 6.2118 4.5109 3.9272 C.3 1 noname 0.0423 14 C10 2.9139 1.7073 4.0531 C.2 1 noname -0.0093 15 C11 1.0422 1.4265 2.3853 C.2 1 noname 0.0302 16 N2 0.7322 1.0208 1.1008 N.2 1 noname -0.2036 17 C12 -0.0144 1.5011 3.3527 C.2 1 noname -0.0095 18 C13 -0.5191 0.6936 0.6821 C.2 1 noname 0.0514 19 C14 -1.3103 1.1513 2.9810 C.2 1 noname -0.0134 20 N3 -0.7929 0.3696 -0.6199 N.2 1 noname -0.2299 21 C15 -1.5616 0.7405 1.6459 C.2 1 noname -0.0110 22 C16 -2.0594 0.0539 -1.0403 C.2 1 noname 0.0954 23 C17 -2.8391 0.3967 1.1765 C.2 1 noname 0.0567 24 N4 -3.0291 0.0703 -0.1095 N.2 1 noname -0.2366 25 N5 -2.4858 -0.2464 -2.3078 N.3 1 noname -0.0528 26 N6 -3.9481 0.4813 1.8781 N.3 1 noname -0.0852 27 C18 -2.0366 0.5669 -3.4241 C.3 1 noname 0.0380 28 C19 -3.5259 -1.2596 -2.4908 C.3 1 noname 0.0299 29 C20 -4.4059 -0.6350 2.6481 C.3 1 noname 0.0365 30 C21 -4.7128 1.6567 1.6255 C.3 1 noname 0.0284 31 C22 -3.2135 0.9767 -4.3692 C.3 1 noname 0.0625 32 C23 -0.9842 -0.1525 -4.2835 C.3 1 noname -0.0468 33 C24 -4.7663 -0.6423 -3.2034 C.3 1 noname 0.0600 34 C25 -5.9749 -0.7218 2.6706 C.3 1 noname 0.0625 35 C26 -3.8811 -0.5161 4.0804 C.3 1 noname -0.0469 36 C27 -6.0682 1.1888 0.9955 C.3 1 noname 0.0599 37 O4 -4.5445 0.6407 -3.8692 O.3 1 noname -0.3783 38 O5 -6.6703 -0.0225 1.5798 O.3 1 noname -0.3783 39 H1 6.7347 4.1295 2.1522 H 1 noname 0.1314 40 H2 7.6948 2.6686 0.0107 H 1 noname 0.0456 41 H3 7.2366 4.4116 -0.5517 H 1 noname 0.0456 42 H4 2.8132 2.4594 0.6465 H 1 noname 0.0638 43 H5 8.7456 5.3186 1.0302 H 1 noname 0.0577 44 H6 9.2038 3.5756 1.5926 H 1 noname 0.0577 45 H7 4.6347 2.0830 5.3605 H 1 noname 0.0650 46 H8 10.7509 4.1574 0.2349 H 1 noname 0.2100 47 H9 6.2093 4.5898 5.0144 H 1 noname 0.0535 48 H10 7.0860 5.0249 3.5276 H 1 noname 0.0535 49 H11 5.3069 4.9688 3.5276 H 1 noname 0.0535 50 H12 2.3146 1.2756 4.8547 H 1 noname 0.0630 51 H13 0.1685 1.8259 4.3770 H 1 noname 0.0645 52 H14 -2.1108 1.1981 3.7193 H 1 noname 0.0632 53 H15 -1.6012 1.4188 -2.9017 H 1 noname 0.0493 54 H16 -3.0939 -2.0016 -3.1623 H 1 noname 0.0459 55 H17 -3.8315 -1.5473 -1.4849 H 1 noname 0.0459 56 H18 -3.9680 -1.4923 2.1368 H 1 noname 0.0492 57 H19 -4.9121 2.0964 2.6028 H 1 noname 0.0459 58 H20 -4.1531 2.2196 0.8785 H 1 noname 0.0459 59 H21 -3.2134 2.0654 -4.4234 H 1 noname 0.0582 60 H22 -3.1109 0.3858 -5.2794 H 1 noname 0.0582 61 H23 -0.2612 -0.6466 -3.6346 H 1 noname 0.0247 62 H24 -1.4748 -0.8951 -4.9127 H 1 noname 0.0247 63 H25 -0.4704 0.5744 -4.9127 H 1 noname 0.0247 64 H26 -5.0306 -1.3208 -4.0145 H 1 noname 0.0580 65 H27 -5.4937 -0.4153 -2.4240 H 1 noname 0.0580 66 H28 -6.2332 -1.7700 2.5202 H 1 noname 0.0582 67 H29 -6.3049 -0.2029 3.5705 H 1 noname 0.0582 68 H30 -3.7290 -1.5125 4.4954 H 1 noname 0.0247 69 H31 -2.9346 0.0244 4.0768 H 1 noname 0.0247 70 H32 -4.6059 0.0244 4.6892 H 1 noname 0.0247 71 H33 -6.7951 1.9738 1.2040 H 1 noname 0.0580 72 H34 -5.8509 0.9069 -0.0348 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 1 13 10 14 2 14 11 15 1 15 11 14 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 3 39 1 44 5 40 1 45 5 41 1 46 7 42 1 47 8 43 1 48 8 44 1 49 10 45 1 50 12 46 1 51 13 47 1 52 13 48 1 53 13 49 1 54 14 50 1 55 17 51 1 56 19 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 34 66 1 71 34 67 1 72 35 68 1 73 35 69 1 74 35 70 1 75 36 71 1 76 36 72 1 @SUBSTRUCTURE 1 noname 1