@MOLECULE 50327435 63 68 1 SMALL USER_CHARGES @ATOM 1 O1 4.5569 9.8945 0.9936 O.2 1 noname -0.2543 2 C1 4.1827 9.9348 2.1856 C.2 1 noname 0.1212 3 N1 4.5019 11.1022 2.8980 N.3 1 noname -0.1151 4 N2 3.4950 8.8135 2.6559 N.3 1 noname -0.1233 5 C2 5.1579 12.1157 2.2796 C.2 1 noname 0.0354 6 C3 3.1711 7.8285 1.7773 C.2 1 noname -0.0025 7 C4 5.4398 13.1913 3.1427 C.2 1 noname 0.0607 8 C5 5.5655 12.1698 0.8933 C.2 1 noname 0.0209 9 C6 3.1338 6.5617 2.4218 C.2 1 noname -0.0216 10 C7 2.9327 8.0104 0.3587 C.2 1 noname -0.0216 11 N3 6.1052 14.2390 2.5682 N.2 1 noname -0.1740 12 C8 6.2502 13.2757 0.3524 C.2 1 noname 0.0442 13 C9 2.8519 5.4240 1.6248 C.2 1 noname -0.0110 14 C10 2.6635 6.8771 -0.4263 C.2 1 noname -0.0110 15 N4 6.4672 14.2537 1.2821 N.2 1 noname -0.1840 16 C11 2.6223 5.5902 0.2136 C.2 1 noname -0.0178 17 C12 2.3341 4.4601 -0.6028 C.2 1 noname 0.0803 18 N5 2.0900 4.6185 -1.9478 N.2 1 noname -0.2422 19 N6 2.2583 3.1911 -0.0755 N.2 1 noname -0.2420 20 C13 1.8473 3.5708 -2.7685 C.2 1 noname 0.0971 21 C14 1.9995 2.1285 -0.8792 C.2 1 noname 0.0973 22 N7 1.8400 2.3726 -2.1868 N.2 1 noname -0.2290 23 N8 1.5324 3.5607 -4.0984 N.3 1 noname -0.0538 24 N9 1.6247 0.8321 -0.6052 N.3 1 noname -0.0496 25 C15 0.4337 4.3788 -4.5718 C.3 1 noname 0.0296 26 C16 2.1936 2.5910 -4.9588 C.3 1 noname 0.0296 27 C17 0.3882 0.5569 0.0724 C.3 1 noname 0.0412 28 C18 1.9834 -0.3054 -1.4372 C.3 1 noname 0.0412 29 C19 -0.4163 3.6613 -5.6716 C.3 1 noname 0.0600 30 C20 1.1069 1.6124 -5.4874 C.3 1 noname 0.0600 31 C21 0.5661 -0.6633 1.0547 C.3 1 noname 0.0628 32 C22 -0.4265 0.1712 -1.1946 C.3 1 noname -0.0332 33 C23 2.2814 -1.5619 -0.5449 C.3 1 noname 0.0628 34 C24 0.6231 -0.4398 -2.1786 C.3 1 noname -0.0332 35 O2 -0.1920 2.2184 -5.7846 O.3 1 noname -0.3786 36 O3 1.1474 -1.8185 0.3520 O.3 1 noname -0.3780 37 H1 4.2556 11.2147 3.8710 H 1 noname 0.1385 38 H2 3.2333 8.7154 3.6264 H 1 noname 0.1385 39 H3 5.1588 13.2116 4.1956 H 1 noname 0.0876 40 H4 5.3462 11.3377 0.2243 H 1 noname 0.0656 41 H5 3.3155 6.4657 3.4922 H 1 noname 0.0639 42 H6 2.9556 8.9922 -0.1142 H 1 noname 0.0639 43 H7 6.5795 13.3656 -0.6828 H 1 noname 0.0859 44 H8 2.8124 4.4386 2.0890 H 1 noname 0.0630 45 H9 2.4924 6.9924 -1.4966 H 1 noname 0.0630 46 H10 -0.2057 4.5147 -3.6996 H 1 noname 0.0459 47 H11 0.9115 5.2411 -5.0369 H 1 noname 0.0459 48 H12 2.5848 3.1560 -5.8049 H 1 noname 0.0459 49 H13 2.8732 2.0315 -4.3160 H 1 noname 0.0459 50 H14 0.0143 1.3866 0.6724 H 1 noname 0.0496 51 H15 2.8704 -0.1473 -2.0506 H 1 noname 0.0496 52 H16 -1.4604 3.7481 -5.3709 H 1 noname 0.0580 53 H17 -0.0910 4.0597 -6.6326 H 1 noname 0.0580 54 H18 1.4591 1.2448 -6.4512 H 1 noname 0.0580 55 H19 0.8981 0.9109 -4.6798 H 1 noname 0.0580 56 H20 1.3061 -0.3809 1.8036 H 1 noname 0.0583 57 H21 -0.4275 -0.9866 1.3651 H 1 noname 0.0583 58 H22 -1.1201 -0.6211 -0.9129 H 1 noname 0.0284 59 H23 -0.8029 1.0927 -1.6386 H 1 noname 0.0284 60 H24 2.3372 -2.4310 -1.2003 H 1 noname 0.0583 61 H25 3.1194 -1.3167 0.1076 H 1 noname 0.0583 62 H26 0.6629 0.1968 -3.0625 H 1 noname 0.0284 63 H27 0.4054 -1.5028 -2.2819 H 1 noname 0.0284 @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 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 23 25 1 28 23 26 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 35 1 39 31 36 1 40 32 34 1 41 33 36 1 42 3 37 1 43 4 38 1 44 7 39 1 45 8 40 1 46 9 41 1 47 10 42 1 48 12 43 1 49 13 44 1 50 14 45 1 51 25 46 1 52 25 47 1 53 26 48 1 54 26 49 1 55 27 50 1 56 28 51 1 57 29 52 1 58 29 53 1 59 30 54 1 60 30 55 1 61 31 56 1 62 31 57 1 63 32 58 1 64 32 59 1 65 33 60 1 66 33 61 1 67 34 62 1 68 34 63 1 @SUBSTRUCTURE 1 noname 1