@MOLECULE DB07340 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1444 -0.6259 -2.6365 O.3 1 noname -0.3786 2 C1 -2.4138 -1.1954 -3.9483 C.3 1 noname 0.0599 3 C2 -3.2069 0.1842 -2.0448 C.3 1 noname 0.0599 4 C3 -3.7080 -2.0668 -3.9102 C.3 1 noname 0.0267 5 C4 -4.6260 -0.4520 -2.1879 C.3 1 noname 0.0267 6 N1 -4.5166 -1.8114 -2.7134 N.3 1 noname -0.1363 7 C5 -5.1302 -2.8584 -2.0428 C.2 1 noname -0.0520 8 C6 -4.8317 -3.0760 -0.6461 C.2 1 noname -0.0659 9 C7 -6.0597 -3.6901 -2.7518 C.2 1 noname -0.0659 10 C8 -5.4685 -4.1342 0.0550 C.2 1 noname -0.0561 11 C9 -6.6857 -4.7547 -2.0591 C.2 1 noname -0.0561 12 C10 -6.3759 -4.9625 -0.6624 C.2 1 noname -0.0600 13 N2 -6.8906 -5.9923 0.0813 N.3 1 noname 0.0256 14 C11 -7.6686 -6.9163 -0.5080 C.2 1 noname 0.0824 15 N3 -8.9502 -6.5604 -0.7785 N.2 1 noname -0.2656 16 N4 -7.0990 -8.0185 -1.0959 N.2 1 noname -0.2547 17 C12 -9.7272 -7.2767 -1.6248 C.2 1 noname 0.0691 18 C13 -7.8439 -8.7013 -2.0012 C.2 1 noname 0.1198 19 N5 -11.0516 -7.0308 -1.6944 N.3 1 noname -0.0903 20 C14 -9.1555 -8.3542 -2.2896 C.2 1 noname -0.0197 21 N6 -7.5402 -9.7544 -2.7797 N.3 1 noname 0.0125 22 C15 -11.8848 -7.6682 -0.6984 C.3 1 noname 0.0128 23 N7 -9.6668 -9.2125 -3.1740 N.2 1 noname -0.2294 24 C16 -8.6607 -10.0535 -3.4795 C.2 1 noname -0.0479 25 C17 -13.4089 -7.4907 -1.0336 C.3 1 noname -0.0373 26 C18 -11.4406 -7.2875 0.7834 C.3 1 noname -0.0373 27 C19 -14.3532 -7.1922 0.1755 C.3 1 noname -0.0518 28 C20 -12.2199 -6.0689 1.3436 C.3 1 noname -0.0518 29 C21 -13.7535 -6.2992 1.3018 C.3 1 noname -0.0532 30 H1 -2.6062 -0.3420 -4.5986 H 1 noname 0.0579 31 H2 -1.5726 -1.8577 -4.1528 H 1 noname 0.0579 32 H3 -2.9724 0.2116 -0.9807 H 1 noname 0.0579 33 H4 -3.2073 1.1058 -2.6268 H 1 noname 0.0579 34 H5 -4.3341 -1.7540 -4.7459 H 1 noname 0.0458 35 H6 -3.3956 -3.1075 -3.8230 H 1 noname 0.0458 36 H7 -5.0449 -0.5600 -1.1875 H 1 noname 0.0458 37 H8 -5.1680 0.1106 -2.9480 H 1 noname 0.0458 38 H9 -4.1223 -2.4385 -0.1185 H 1 noname 0.0639 39 H10 -6.2874 -3.5155 -3.8034 H 1 noname 0.0639 40 H11 -5.2667 -4.3056 1.1123 H 1 noname 0.0639 41 H12 -7.3887 -5.3983 -2.5879 H 1 noname 0.0639 42 H13 -6.6954 -6.0707 1.0692 H 1 noname 0.1373 43 H14 -11.3893 -6.4234 -2.4273 H 1 noname 0.1300 44 H15 -6.6486 -10.2263 -2.8290 H 1 noname 0.1552 45 H16 -11.6662 -8.7277 -0.8317 H 1 noname 0.0468 46 H17 -8.7425 -10.8688 -4.1984 H 1 noname 0.1013 47 H18 -13.4649 -6.6045 -1.6657 H 1 noname 0.0282 48 H19 -13.7349 -8.4567 -1.4193 H 1 noname 0.0282 49 H20 -11.7173 -8.1297 1.4176 H 1 noname 0.0282 50 H21 -10.4000 -6.9685 0.7244 H 1 noname 0.0282 51 H22 -15.1816 -6.6168 -0.2378 H 1 noname 0.0267 52 H23 -14.5407 -8.1586 0.6434 H 1 noname 0.0267 53 H24 -11.9508 -5.9920 2.3971 H 1 noname 0.0267 54 H25 -12.0167 -5.2387 0.6672 H 1 noname 0.0267 55 H26 -14.1754 -5.3096 1.1263 H 1 noname 0.0266 56 H27 -13.9770 -6.8307 2.2268 H 1 noname 0.0266 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 21 1 23 18 20 1 24 19 22 1 25 20 23 1 26 21 24 1 27 22 25 1 28 22 26 1 29 23 24 2 30 25 27 1 31 26 28 1 32 27 29 1 33 28 29 1 34 2 30 1 35 2 31 1 36 3 32 1 37 3 33 1 38 4 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 11 41 1 46 13 42 1 47 19 43 1 48 21 44 1 49 22 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 @SUBSTRUCTURE 1 noname 1