@MOLECULE 174349 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 6.7001 4.0257 2.8195 O.2 1 noname -0.1447 2 N1 6.2421 3.1605 3.4510 N.2 1 noname -0.0144 3 O2 6.9185 2.6269 4.3773 O.3 1 noname -0.1447 4 C1 5.0313 2.7417 3.2028 C.2 1 noname 0.0420 5 C2 4.5416 2.8371 1.8621 C.2 1 noname 0.0342 6 C3 4.2618 2.2109 4.2849 C.2 1 noname 0.0342 7 C4 3.2153 2.3855 1.5991 C.2 1 noname -0.0071 8 C5 2.9412 1.7589 4.0019 C.2 1 noname -0.0071 9 C6 2.3972 1.8483 2.6619 C.2 1 noname 0.0030 10 C7 1.0606 1.4542 2.3483 C.2 1 noname 0.0305 11 N2 0.7431 1.0269 1.0727 N.2 1 noname -0.2014 12 C8 0.0089 1.5489 3.3194 C.2 1 noname -0.0076 13 C9 -0.5111 0.6960 0.6658 C.2 1 noname 0.0517 14 C10 -1.2898 1.1964 2.9601 C.2 1 noname -0.0131 15 N3 -0.7922 0.3499 -0.6289 N.2 1 noname -0.2299 16 C11 -1.5488 0.7628 1.6336 C.2 1 noname -0.0092 17 C12 -2.0615 0.0306 -1.0376 C.2 1 noname 0.0954 18 C13 -2.8294 0.4145 1.1765 C.2 1 noname 0.0568 19 N4 -3.0266 0.0661 -0.1026 N.2 1 noname -0.2365 20 N5 -2.4949 -0.2908 -2.2976 N.3 1 noname -0.0528 21 N6 -3.9348 0.5147 1.8819 N.3 1 noname -0.0852 22 C14 -2.0489 0.5014 -3.4301 C.3 1 noname 0.0380 23 C15 -3.5388 -1.3040 -2.4577 C.3 1 noname 0.0299 24 C16 -4.3920 -0.5865 2.6736 C.3 1 noname 0.0365 25 C17 -4.6974 1.6877 1.6123 C.3 1 noname 0.0284 26 C18 -3.2292 0.8980 -4.3767 C.3 1 noname 0.0625 27 C19 -1.0027 -0.2359 -4.2818 C.3 1 noname -0.0468 28 C20 -4.7809 -0.6958 -3.1750 C.3 1 noname 0.0600 29 C21 -5.9611 -0.6684 2.7051 C.3 1 noname 0.0625 30 C22 -3.8599 -0.4441 4.1010 C.3 1 noname -0.0469 31 C23 -6.0571 1.2127 0.9972 C.3 1 noname 0.0599 32 O3 -4.5587 0.5747 -3.8644 O.3 1 noname -0.3783 33 O4 -6.6598 0.0136 1.6056 O.3 1 noname -0.3783 34 H1 5.1619 3.2427 1.0629 H 1 noname 0.0647 35 H2 4.6694 2.1526 5.2942 H 1 noname 0.0647 36 H3 2.8260 2.4512 0.5831 H 1 noname 0.0630 37 H4 2.3445 1.3431 4.8139 H 1 noname 0.0630 38 H5 0.1977 1.8911 4.3369 H 1 noname 0.0645 39 H6 -2.0865 1.2584 3.7013 H 1 noname 0.0632 40 H7 -1.6086 1.3611 -2.9250 H 1 noname 0.0493 41 H8 -3.1121 -2.0589 -3.1181 H 1 noname 0.0459 42 H9 -3.8402 -1.5731 -1.4454 H 1 noname 0.0459 43 H10 -3.9590 -1.4540 2.1754 H 1 noname 0.0492 44 H11 -4.8907 2.1451 2.5826 H 1 noname 0.0459 45 H12 -4.1398 2.2357 0.8529 H 1 noname 0.0459 46 H13 -3.2263 1.9855 -4.4500 H 1 noname 0.0582 47 H14 -3.1327 0.2908 -5.2767 H 1 noname 0.0582 48 H15 -0.2901 -0.7382 -3.6276 H 1 noname 0.0247 49 H16 -1.5008 -0.9737 -4.9109 H 1 noname 0.0247 50 H17 -0.4754 0.4813 -4.9109 H 1 noname 0.0247 51 H18 -5.0510 -1.3877 -3.9728 H 1 noname 0.0580 52 H19 -5.5038 -0.4530 -2.3962 H 1 noname 0.0580 53 H20 -6.2230 -1.7184 2.5745 H 1 noname 0.0582 54 H21 -6.2852 -0.1329 3.5974 H 1 noname 0.0582 55 H22 -3.7001 -1.4334 4.5296 H 1 noname 0.0247 56 H23 -2.9163 0.1014 4.0843 H 1 noname 0.0247 57 H24 -4.5842 0.1014 4.7060 H 1 noname 0.0247 58 H25 -6.7809 2.0033 1.1953 H 1 noname 0.0580 59 H26 -5.8457 0.9120 -0.0290 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 22 20 1 25 20 23 1 26 24 21 1 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 1 31 24 29 1 32 24 30 1 33 25 31 1 34 26 32 1 35 28 32 1 36 29 33 1 37 31 33 1 38 5 34 1 39 6 35 1 40 7 36 1 41 8 37 1 42 12 38 1 43 14 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 25 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 @SUBSTRUCTURE 1 noname 1