@MOLECULE 174373 63 68 1 SMALL USER_CHARGES @ATOM 1 O1 3.0953 1.2318 -1.4068 O.2 1 noname -0.2663 2 C1 1.9371 1.2716 -0.9382 C.2 1 noname 0.1440 3 N1 1.2402 0.1330 -0.4113 N.3 1 noname -0.1239 4 C2 1.0714 2.5614 -0.8535 C.3 1 noname 0.1272 5 C3 -0.0871 0.1033 -0.1209 C.2 1 noname 0.0151 6 O2 -0.3398 2.3077 -1.1109 O.3 1 noname -0.2609 7 C4 -0.9080 1.2372 -0.4415 C.2 1 noname 0.0318 8 C5 -0.6386 -1.0234 0.4998 C.2 1 noname 0.0001 9 C6 -2.2981 1.2682 -0.1454 C.2 1 noname -0.0146 10 C7 -2.0339 -1.0351 0.8151 C.2 1 noname -0.0340 11 C8 -2.8336 0.1202 0.4848 C.2 1 noname -0.0248 12 C9 -2.6109 -2.1745 1.4721 C.2 1 noname 0.0302 13 N2 -3.8977 -2.0444 1.9297 N.2 1 noname -0.2036 14 C10 -1.9375 -3.4259 1.6977 C.2 1 noname -0.0095 15 C11 -4.5428 -3.0081 2.5987 C.2 1 noname 0.0514 16 C12 -2.5756 -4.4584 2.4079 C.2 1 noname -0.0134 17 N3 -5.8122 -2.7572 2.9924 N.2 1 noname -0.2299 18 C13 -3.8953 -4.2316 2.8886 C.2 1 noname -0.0110 19 C14 -6.5185 -3.6485 3.7013 C.2 1 noname 0.0954 20 C15 -4.6722 -5.1364 3.6392 C.2 1 noname 0.0567 21 N4 -5.9298 -4.8195 4.0232 N.2 1 noname -0.2366 22 N5 -7.7538 -3.3337 4.1678 N.3 1 noname -0.0528 23 N6 -4.3202 -6.3773 3.9700 N.3 1 noname -0.0852 24 C16 -8.1346 -3.4156 5.5881 C.3 1 noname 0.0380 25 C17 -8.6736 -2.7908 3.1940 C.3 1 noname 0.0299 26 C18 -3.6069 -6.6178 5.2121 C.3 1 noname 0.0365 27 C19 -4.9719 -7.3546 3.1278 C.3 1 noname 0.0284 28 C20 -8.9364 -2.1495 6.0257 C.3 1 noname 0.0625 29 C21 -7.0335 -3.5785 6.6678 C.3 1 noname -0.0468 30 C22 -8.9573 -1.3217 3.6207 C.3 1 noname 0.0600 31 C23 -3.9506 -8.0405 5.7175 C.3 1 noname 0.0625 32 C24 -4.0397 -5.5870 6.2566 C.3 1 noname -0.0469 33 C25 -5.9009 -8.0941 4.1289 C.3 1 noname 0.0599 34 O3 -8.9652 -1.0568 5.0589 O.3 1 noname -0.3783 35 O4 -5.2738 -8.5314 5.3751 O.3 1 noname -0.3783 36 H1 1.7309 -0.7304 -0.2271 H 1 noname 0.1372 37 H2 1.1090 2.9100 0.1785 H 1 noname 0.0670 38 H3 1.3892 3.2189 -1.6627 H 1 noname 0.0670 39 H4 0.0040 -1.8726 0.7324 H 1 noname 0.0647 40 H5 -2.9216 2.1283 -0.3891 H 1 noname 0.0650 41 H6 -3.8971 0.1261 0.7236 H 1 noname 0.0630 42 H7 -0.9274 -3.5946 1.3244 H 1 noname 0.0645 43 H8 -2.0633 -5.4049 2.5804 H 1 noname 0.0632 44 H9 -8.6759 -4.3586 5.5110 H 1 noname 0.0493 45 H10 -8.1385 -2.7790 2.2445 H 1 noname 0.0459 46 H11 -9.5948 -3.3649 3.2933 H 1 noname 0.0459 47 H12 -2.5447 -6.5099 4.9925 H 1 noname 0.0492 48 H13 -5.5810 -6.8056 2.4097 H 1 noname 0.0459 49 H14 -4.2018 -8.0415 2.7766 H 1 noname 0.0459 50 H15 -9.9796 -2.4528 6.1146 H 1 noname 0.0582 51 H16 -8.4158 -1.7291 6.8861 H 1 noname 0.0582 52 H17 -7.4833 -3.5119 7.6585 H 1 noname 0.0247 53 H18 -6.5518 -4.5494 6.5520 H 1 noname 0.0247 54 H19 -6.2914 -2.7886 6.5520 H 1 noname 0.0247 55 H20 -8.1267 -0.7234 3.2461 H 1 noname 0.0580 56 H21 -9.9763 -1.0977 3.3049 H 1 noname 0.0580 57 H22 -3.2731 -8.7255 5.2078 H 1 noname 0.0582 58 H23 -3.9590 -7.9918 6.8064 H 1 noname 0.0582 59 H24 -3.8708 -5.9891 7.2556 H 1 noname 0.0247 60 H25 -3.4577 -4.6742 6.1292 H 1 noname 0.0247 61 H26 -5.0989 -5.3634 6.1292 H 1 noname 0.0247 62 H27 -6.6530 -7.3722 4.4474 H 1 noname 0.0580 63 H28 -6.2062 -9.0212 3.6440 H 1 noname 0.0580 @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 7 1 9 7 9 1 10 8 10 2 11 9 11 2 12 10 12 1 13 10 11 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 18 1 21 17 19 1 22 18 20 2 23 19 21 2 24 19 22 1 25 20 23 1 26 20 21 1 27 24 22 1 28 22 25 1 29 26 23 1 30 23 27 1 31 24 28 1 32 24 29 1 33 25 30 1 34 26 31 1 35 26 32 1 36 27 33 1 37 28 34 1 38 30 34 1 39 31 35 1 40 33 35 1 41 3 36 1 42 4 37 1 43 4 38 1 44 8 39 1 45 9 40 1 46 11 41 1 47 14 42 1 48 16 43 1 49 24 44 1 50 25 45 1 51 25 46 1 52 26 47 1 53 27 48 1 54 27 49 1 55 28 50 1 56 28 51 1 57 29 52 1 58 29 53 1 59 29 54 1 60 30 55 1 61 30 56 1 62 31 57 1 63 31 58 1 64 32 59 1 65 32 60 1 66 32 61 1 67 33 62 1 68 33 63 1 @SUBSTRUCTURE 1 noname 1