@MOLECULE 50308787 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 11.0134 -3.5244 1.3097 O.2 1 noname -0.2544 2 C1 11.2842 -4.7315 1.1304 C.2 1 noname 0.1202 3 N1 10.2976 -5.6191 0.9450 N.3 1 noname -0.1235 4 N2 12.5611 -5.1379 1.1235 N.3 1 noname -0.1233 5 C2 9.0207 -5.2127 0.9518 C.2 1 noname -0.0032 6 C3 13.5477 -4.2503 1.3089 C.2 1 noname -0.0054 7 C4 8.0149 -6.1281 1.3987 C.2 1 noname -0.0218 8 C5 8.7246 -3.8824 0.5118 C.2 1 noname -0.0218 9 C6 14.8722 -4.6718 1.3018 C.2 1 noname -0.0198 10 C7 13.2466 -2.9080 1.5083 C.2 1 noname -0.0198 11 C8 6.6562 -5.6974 1.4092 C.2 1 noname -0.0117 12 C9 7.3611 -3.4632 0.5270 C.2 1 noname -0.0117 13 C10 15.8956 -3.7511 1.4941 C.2 1 noname -0.0099 14 C11 14.2700 -1.9873 1.7006 C.2 1 noname -0.0099 15 C12 6.3167 -4.3634 0.9778 C.2 1 noname -0.0180 16 C13 15.5946 -2.4089 1.6935 C.2 1 noname -0.0110 17 C14 4.9449 -3.9665 1.0118 C.2 1 noname 0.0790 18 C15 16.6180 -1.4881 1.8857 C.2 1 noname 0.0103 19 N3 4.6524 -2.6900 0.6566 N.2 1 noname -0.2469 20 N4 3.8858 -4.7725 1.3554 N.2 1 noname -0.2314 21 O2 16.3472 -0.2811 2.0650 O.2 1 noname -0.2965 22 N5 17.8949 -1.8945 1.8789 N.3 1 noname -0.0781 23 C16 3.3995 -2.1851 0.5774 C.2 1 noname 0.0924 24 C17 2.6068 -4.3071 1.3220 C.2 1 noname 0.1484 25 C18 18.9330 -0.9606 2.0740 C.3 1 noname 0.0030 26 N6 3.3105 -0.9436 0.0562 N.3 1 noname -0.0765 27 C19 2.3283 -3.0198 0.9277 C.2 1 noname 0.0329 28 N7 1.4284 -4.8719 1.5959 N.3 1 noname 0.0746 29 C20 20.2825 -1.6796 2.0208 C.3 1 noname -0.0404 30 C21 3.2719 0.2294 0.9131 C.3 1 noname 0.0282 31 C22 3.5384 -0.8345 -1.3721 C.3 1 noname 0.0282 32 N8 1.0025 -2.8571 0.9502 N.2 1 noname -0.1448 33 N9 0.5053 -3.9848 1.3620 N.2 1 noname -0.2137 34 C23 1.2218 -6.1890 2.0548 C.3 1 noname -0.0043 35 C24 21.4090 -0.6661 2.2324 C.3 1 noname -0.0549 36 C25 4.1558 1.4108 0.3874 C.3 1 noname 0.0599 37 C26 4.8630 -0.0529 -1.6009 C.3 1 noname 0.0599 38 C27 0.3517 -6.9482 1.0511 C.3 1 noname -0.0473 39 C28 22.7585 -1.3851 2.1793 C.3 1 noname -0.0653 40 O3 5.0913 1.0571 -0.6884 O.3 1 noname -0.3786 41 H1 10.5163 -6.5944 0.8001 H 1 noname 0.1385 42 H2 12.7798 -6.1132 0.9786 H 1 noname 0.1385 43 H3 8.2786 -7.1341 1.7250 H 1 noname 0.0639 44 H4 9.5132 -3.2094 0.1754 H 1 noname 0.0639 45 H5 15.1083 -5.7244 1.1454 H 1 noname 0.0639 46 H6 12.2080 -2.5774 1.5138 H 1 noname 0.0639 47 H7 5.8803 -6.3852 1.7455 H 1 noname 0.0630 48 H8 7.1172 -2.4544 0.1940 H 1 noname 0.0630 49 H9 16.9343 -4.0817 1.4885 H 1 noname 0.0631 50 H10 14.0340 -0.9347 1.8569 H 1 noname 0.0631 51 H11 18.0700 -2.8781 1.7307 H 1 noname 0.1313 52 H12 18.8753 -0.2830 1.2221 H 1 noname 0.0433 53 H13 18.7912 -0.5785 3.0849 H 1 noname 0.0433 54 H14 20.3093 -2.3618 2.8705 H 1 noname 0.0279 55 H15 20.3933 -2.0662 1.0077 H 1 noname 0.0279 56 H16 2.2337 0.5596 0.8775 H 1 noname 0.0459 57 H17 3.7051 -0.1063 1.8553 H 1 noname 0.0459 58 H18 3.6802 -1.8547 -1.7289 H 1 noname 0.0459 59 H19 2.7171 -0.2311 -1.7587 H 1 noname 0.0459 60 H20 2.2098 -6.6495 2.0645 H 1 noname 0.0488 61 H21 0.6593 -6.0863 2.9828 H 1 noname 0.0488 62 H22 21.3823 0.0161 1.3828 H 1 noname 0.0264 63 H23 21.2982 -0.2795 3.2455 H 1 noname 0.0264 64 H24 3.4788 2.1316 -0.0710 H 1 noname 0.0580 65 H25 4.7985 1.7156 1.2134 H 1 noname 0.0580 66 H26 5.6784 -0.7449 -1.3904 H 1 noname 0.0580 67 H27 4.7868 0.4175 -2.5813 H 1 noname 0.0580 68 H28 -0.3629 -7.5717 1.5884 H 1 noname 0.0247 69 H29 -0.1861 -6.2363 0.4250 H 1 noname 0.0247 70 H30 0.9841 -7.5775 0.4250 H 1 noname 0.0247 71 H31 23.1105 -1.5727 3.1937 H 1 noname 0.0230 72 H32 22.6447 -2.3329 1.6531 H 1 noname 0.0230 73 H33 23.4817 -0.7620 1.6531 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 32 33 2 41 34 38 1 42 35 39 1 43 36 40 1 44 37 40 1 45 3 41 1 46 4 42 1 47 7 43 1 48 8 44 1 49 9 45 1 50 10 46 1 51 11 47 1 52 12 48 1 53 13 49 1 54 14 50 1 55 22 51 1 56 25 52 1 57 25 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 34 60 1 65 34 61 1 66 35 62 1 67 35 63 1 68 36 64 1 69 36 65 1 70 37 66 1 71 37 67 1 72 38 68 1 73 38 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 @SUBSTRUCTURE 1 noname 1