@MOLECULE 50343773 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 6.7557 -2.5734 9.2037 O.2 1 noname -0.2747 2 C1 5.9551 -2.4089 8.2579 C.2 1 noname 0.0382 3 N1 4.6547 -2.6856 8.4251 N.3 1 noname -0.1343 4 N2 6.3972 -1.9557 7.0769 N.3 1 noname -0.0587 5 C2 3.7964 -2.5091 7.4113 C.2 1 noname -0.0036 6 C3 7.5148 -1.0977 7.0246 C.3 1 noname 0.0011 7 C4 4.2816 -2.6687 6.0739 C.2 1 noname -0.0223 8 C5 2.4402 -2.1706 7.7196 C.2 1 noname -0.0223 9 C6 7.8085 -0.7309 5.5686 C.3 1 noname -0.0521 10 C7 3.3595 -2.4745 4.9968 C.2 1 noname -0.0121 11 C8 1.5356 -1.9810 6.6284 C.2 1 noname -0.0121 12 C9 1.9982 -2.1296 5.2628 C.2 1 noname -0.0185 13 C10 1.1286 -1.9378 4.1561 C.2 1 noname 0.0741 14 N3 -0.1396 -1.5720 4.3971 N.2 1 noname -0.2279 15 N4 1.4862 -2.0831 2.8504 N.2 1 noname -0.2405 16 C11 -1.0786 -1.4141 3.4466 C.2 1 noname 0.0586 17 C12 0.5940 -1.8692 1.8385 C.2 1 noname 0.0443 18 N5 -2.2888 -1.1989 3.9237 N.3 1 noname -0.0871 19 C13 -0.7236 -1.5694 2.0994 C.2 1 noname 0.0162 20 C14 0.8260 -1.8082 0.4029 C.3 1 noname 0.1086 21 C15 -2.7251 0.1613 4.1324 C.3 1 noname 0.0365 22 C16 -2.8759 -2.3974 4.4627 C.3 1 noname 0.0284 23 C17 -1.4904 -1.4386 0.8724 C.3 1 noname 0.0781 24 O2 -0.4581 -1.4075 -0.1457 O.3 1 noname -0.3639 25 C18 1.8911 -0.7305 0.1103 C.3 1 noname -0.0155 26 C19 1.2876 -3.1530 -0.1891 C.3 1 noname -0.0300 27 C20 -3.6986 0.2133 5.3359 C.3 1 noname 0.0625 28 C21 -3.4389 0.6662 2.8768 C.3 1 noname -0.0469 29 C22 -2.9916 -2.1170 5.9889 C.3 1 noname 0.0599 30 C23 1.3936 0.6273 0.6101 C.3 1 noname -0.0383 31 O3 -3.4956 -0.7934 6.3660 O.3 1 noname -0.3783 32 C24 2.4496 1.6957 0.3200 C.3 1 noname -0.0500 33 C25 2.3077 1.1239 1.7321 C.3 1 noname -0.0500 34 H1 4.3214 -3.0271 9.3153 H 1 noname 0.1384 35 H2 5.9015 -2.2529 6.2486 H 1 noname 0.1323 36 H3 7.2080 -0.1921 7.5479 H 1 noname 0.0430 37 H4 8.3499 -1.6883 7.4013 H 1 noname 0.0430 38 H5 5.3221 -2.9303 5.8815 H 1 noname 0.0639 39 H6 2.1072 -2.0607 8.7517 H 1 noname 0.0639 40 H7 7.9270 -1.6415 4.9813 H 1 noname 0.0243 41 H8 6.9815 -0.1449 5.1676 H 1 noname 0.0243 42 H9 8.7263 -0.1449 5.5195 H 1 noname 0.0243 43 H10 3.6964 -2.5900 3.9666 H 1 noname 0.0630 44 H11 0.4970 -1.7241 6.8367 H 1 noname 0.0630 45 H12 -1.8217 0.7414 4.3206 H 1 noname 0.0492 46 H13 -3.8770 -2.4729 4.0383 H 1 noname 0.0459 47 H14 -2.1541 -3.1982 4.3021 H 1 noname 0.0459 48 H15 -2.0745 -2.3488 0.7367 H 1 noname 0.0620 49 H16 -1.9873 -0.4685 0.8826 H 1 noname 0.0620 50 H17 2.7680 -0.9806 0.7075 H 1 noname 0.0303 51 H18 1.9742 -0.6525 -0.9737 H 1 noname 0.0303 52 H19 1.5247 -3.8439 0.6200 H 1 noname 0.0264 53 H20 0.4905 -3.5724 -0.8031 H 1 noname 0.0264 54 H21 2.1741 -2.9945 -0.8031 H 1 noname 0.0264 55 H22 -3.5113 1.1574 5.8475 H 1 noname 0.0582 56 H23 -4.6914 -0.0062 4.9431 H 1 noname 0.0582 57 H24 -3.7760 -0.1840 2.2839 H 1 noname 0.0247 58 H25 -4.2983 1.2711 3.1660 H 1 noname 0.0247 59 H26 -2.7509 1.2711 2.2862 H 1 noname 0.0247 60 H27 -3.7420 -2.8070 6.3749 H 1 noname 0.0580 61 H28 -1.9766 -2.1379 6.3858 H 1 noname 0.0580 62 H29 0.3171 0.5368 0.4653 H 1 noname 0.0304 63 H30 3.3212 1.3579 -0.2406 H 1 noname 0.0269 64 H31 2.0708 2.7082 0.1806 H 1 noname 0.0269 65 H32 1.8413 1.7836 2.4637 H 1 noname 0.0269 66 H33 3.0917 0.4333 2.0426 H 1 noname 0.0269 @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 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 20 17 1 21 17 19 1 22 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 27 1 29 21 28 1 30 22 29 1 31 23 24 1 32 25 30 1 33 27 31 1 34 29 31 1 35 30 32 1 36 30 33 1 37 32 33 1 38 3 34 1 39 4 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 8 39 1 44 9 40 1 45 9 41 1 46 9 42 1 47 10 43 1 48 11 44 1 49 21 45 1 50 22 46 1 51 22 47 1 52 23 48 1 53 23 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 @SUBSTRUCTURE 1 noname 1