@MOLECULE 90478782 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5219 -1.5823 -3.5755 O.3 1 noname -0.2051 2 O2 -4.5213 -4.3407 -5.8596 O.3 1 noname -0.3791 3 O3 -1.3687 -4.3883 -5.4954 O.3 1 noname -0.3876 4 O4 -1.5669 -5.8768 -3.1937 O.3 1 noname -0.3901 5 O5 -6.6745 -4.9061 -4.1493 O.3 1 noname -0.2096 6 O6 -6.4117 -2.6973 -3.7965 O.2 1 noname -0.2440 7 O7 -3.0956 -0.0162 -4.0533 O.2 1 noname -0.2605 8 O8 -6.2668 3.6784 -6.1249 O.3 1 noname -0.2862 9 C1 -4.5063 -3.8644 -4.5219 C.3 1 noname 0.1548 10 C2 -2.2740 -2.3590 -4.5393 C.3 1 noname 0.0993 11 C3 -3.8647 -2.4496 -4.4829 C.3 1 noname 0.0154 12 C4 -3.7510 -4.8854 -3.6146 C.3 1 noname 0.0145 13 C5 -1.5559 -3.6961 -4.2697 C.3 1 noname 0.1070 14 C6 -2.2553 -4.6359 -3.2445 C.3 1 noname 0.0858 15 C7 -5.9128 -3.7916 -4.1372 C.2 1 noname 0.1516 16 C8 -2.0194 -0.2579 -3.4652 C.2 1 noname 0.0967 17 C9 -1.4200 0.8359 -2.7504 C.2 1 noname 0.0599 18 C10 -1.9493 2.0584 -2.9661 C.2 1 noname -0.0128 19 C11 -2.9607 2.4946 -3.8498 C.2 1 noname -0.0564 20 C12 -3.8324 3.5171 -3.3513 C.2 1 noname -0.0394 21 C13 -3.1860 1.9318 -5.1648 C.2 1 noname -0.0394 22 C14 -4.9600 3.9294 -4.1288 C.2 1 noname -0.0292 23 C15 -4.3005 2.3297 -5.9533 C.2 1 noname -0.0292 24 C16 -5.1821 3.3131 -5.4090 C.2 1 noname -0.0002 25 H1 -2.0475 -2.0417 -5.5558 H 1 noname 0.0639 26 H2 -4.2920 -1.8349 -5.2752 H 1 noname 0.0329 27 H3 -4.1329 -2.0480 -3.5057 H 1 noname 0.0329 28 H4 -4.3264 -5.0583 -2.7052 H 1 noname 0.0329 29 H5 -3.7890 -5.8190 -4.1758 H 1 noname 0.0329 30 H6 -0.5293 -3.5174 -3.9499 H 1 noname 0.0655 31 H7 -2.2468 -4.1214 -2.2836 H 1 noname 0.0629 32 H8 -5.0449 -3.7290 -6.4182 H 1 noname 0.2115 33 H9 -0.8247 -3.8413 -6.0997 H 1 noname 0.2106 34 H10 -1.9797 -6.4519 -2.5159 H 1 noname 0.2105 35 H11 -7.4228 -4.9950 -3.5228 H 1 noname 0.2214 36 H12 -0.6588 0.6995 -2.1323 H 1 noname 0.0686 37 H13 -1.5599 2.7759 -2.4060 H 1 noname 0.0631 38 H14 -3.6495 3.9491 -2.4456 H 1 noname 0.0629 39 H15 -2.5343 1.2382 -5.5316 H 1 noname 0.0629 40 H16 -5.5953 4.6478 -3.7814 H 1 noname 0.0650 41 H17 -4.4647 1.9268 -6.8758 H 1 noname 0.0650 42 H18 -6.7730 4.3551 -5.6286 H 1 noname 0.2181 @BOND 1 10 1 1 2 1 16 1 3 9 2 1 4 2 32 1 5 13 3 1 6 3 33 1 7 14 4 1 8 4 34 1 9 5 15 1 10 5 35 1 11 6 15 2 12 7 16 2 13 8 24 1 14 8 42 1 15 9 11 1 16 9 12 1 17 9 15 1 18 10 11 1 19 10 13 1 20 10 25 1 21 11 26 1 22 11 27 1 23 12 14 1 24 12 28 1 25 12 29 1 26 13 14 1 27 13 30 1 28 14 31 1 29 16 17 1 30 17 18 2 31 17 36 1 32 18 19 1 33 18 37 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 38 1 38 21 23 2 39 21 39 1 40 22 24 2 41 22 40 1 42 23 24 1 43 23 41 1 @SUBSTRUCTURE 1 noname 1