@MOLECULE 71587894 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4565 -1.7363 -1.7185 O.3 1 noname -0.2722 2 O2 0.3282 2.6594 2.3988 O.2 1 noname -0.2893 3 O3 3.7563 3.7923 0.4330 O.3 1 noname -0.2151 4 O4 2.1201 4.6638 1.6360 O.2 1 noname -0.2535 5 N1 1.2042 0.8101 -1.0934 N.3 1 noname 0.0543 6 N2 -3.0136 -1.8815 -0.4340 N.3 1 noname -0.1192 7 N3 -5.2644 -1.6845 1.7933 N.3 1 noname -0.3265 8 C1 1.7147 0.1502 -2.2922 C.3 1 noname -0.0154 9 C2 2.7489 -0.9443 -1.9628 C.3 1 noname -0.0457 10 C3 3.1769 0.2618 -2.7687 C.3 1 noname -0.0457 11 C4 0.0489 0.3684 -0.4348 C.2 1 noname 0.0226 12 C5 1.9012 1.9178 -0.6514 C.2 1 noname 0.0003 13 C6 -5.1623 -2.1328 -1.8119 C.3 1 noname -0.0295 14 C7 -3.6431 -1.8467 -1.7302 C.3 1 noname 0.0059 15 C8 -5.0428 -2.7137 0.7797 C.3 1 noname 0.0175 16 C9 -5.8918 -2.3019 -0.4531 C.3 1 noname -0.0329 17 C10 -3.5198 -2.8629 0.5038 C.3 1 noname 0.0184 18 C11 -0.8243 -0.7290 -0.8091 C.2 1 noname 0.0006 19 C12 -0.2461 1.0628 0.7872 C.2 1 noname -0.0391 20 C13 -2.0410 -0.9684 -0.0831 C.2 1 noname 0.0147 21 C14 1.6592 2.5883 0.5542 C.2 1 noname 0.1013 22 C15 0.5752 2.1071 1.2946 C.2 1 noname 0.0944 23 C16 -1.3501 0.7023 1.5617 C.2 1 noname -0.0286 24 C17 -2.2300 -0.2583 1.1161 C.2 1 noname -0.0540 25 C18 -5.3709 -3.4083 -2.6357 C.3 1 noname -0.0612 26 C19 2.4940 3.7020 0.9141 C.2 1 noname 0.1174 27 C20 -0.7639 -1.5510 -3.1139 C.3 1 noname 0.0424 28 H1 0.9899 -0.5079 -2.7715 H 1 noname 0.0352 29 H2 2.6036 -1.7941 -2.6298 H 1 noname 0.0273 30 H3 3.1092 -0.9991 -0.9355 H 1 noname 0.0273 31 H4 3.2372 -0.0084 -3.8230 H 1 noname 0.0273 32 H5 3.8633 0.9217 -2.2380 H 1 noname 0.0273 33 H6 -5.6179 -1.3035 -2.3484 H 1 noname 0.0313 34 H7 2.6587 2.3020 -1.2166 H 1 noname 0.0635 35 H8 -3.4262 -0.8942 -2.2139 H 1 noname 0.0437 36 H9 -3.1556 -2.5925 -2.3580 H 1 noname 0.0437 37 H10 -5.4200 -3.6613 1.1666 H 1 noname 0.0476 38 H11 -6.7226 -2.9976 -0.5709 H 1 noname 0.0286 39 H12 -6.2783 -1.3114 -0.2131 H 1 noname 0.0286 40 H13 -3.3154 -3.8650 0.1268 H 1 noname 0.0450 41 H14 -2.9967 -2.7698 1.4555 H 1 noname 0.0450 42 H15 -1.5308 1.1332 2.4650 H 1 noname 0.0631 43 H16 -3.0055 -0.4592 1.7488 H 1 noname 0.0640 44 H17 -6.4367 -3.6262 -2.7043 H 1 noname 0.0234 45 H18 -4.9642 -3.2649 -3.6367 H 1 noname 0.0234 46 H19 -4.8602 -4.2409 -2.1518 H 1 noname 0.0234 47 H20 -4.7241 -1.9096 2.6312 H 1 noname 0.1187 48 H21 -6.2582 -1.6466 2.0288 H 1 noname 0.1187 49 H22 -0.4159 -2.4147 -3.6805 H 1 noname 0.0535 50 H23 -1.8417 -1.4457 -3.2377 H 1 noname 0.0535 51 H24 -0.2667 -0.6525 -3.4793 H 1 noname 0.0535 52 H25 4.3751 4.5346 0.6375 H 1 noname 0.2216 @BOND 1 1 18 1 2 1 27 1 3 2 22 2 4 3 26 1 5 3 52 1 6 4 26 2 7 5 8 1 8 5 11 1 9 5 12 1 10 6 14 1 11 6 17 1 12 6 20 1 13 15 7 1 14 7 47 1 15 7 48 1 16 8 9 1 17 8 10 1 18 8 28 1 19 9 10 1 20 9 29 1 21 9 30 1 22 10 31 1 23 10 32 1 24 11 18 1 25 11 19 2 26 12 21 2 27 12 34 1 28 13 14 1 29 13 16 1 30 13 25 1 31 13 33 1 32 14 35 1 33 14 36 1 34 15 16 1 35 15 17 1 36 15 37 1 37 16 38 1 38 16 39 1 39 17 40 1 40 17 41 1 41 18 20 2 42 19 22 1 43 19 23 1 44 20 24 1 45 21 22 1 46 21 26 1 47 23 24 2 48 23 42 1 49 24 43 1 50 25 44 1 51 25 45 1 52 25 46 1 53 27 49 1 54 27 50 1 55 27 51 1 @SUBSTRUCTURE 1 noname 1