@MOLECULE 71587507 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 3.7043 -0.3567 1.0771 O.3 1 noname -0.1994 2 O2 2.0351 0.5164 2.5115 O.2 1 noname -0.2474 3 O3 -0.3347 -2.2518 -1.8929 O.2 1 noname -0.2961 4 N1 1.3771 -1.5841 -0.2766 N.3 1 noname -0.0713 5 C1 6.0786 -0.4372 1.7206 C.3 1 noname -0.0120 6 C2 4.5826 -0.3639 2.2321 C.3 1 noname 0.0707 7 C3 7.0546 -1.3281 2.5281 C.3 1 noname -0.0474 8 C4 4.9065 -2.8419 3.0883 C.3 1 noname -0.0417 9 C5 4.1917 -1.4843 3.2901 C.3 1 noname -0.0232 10 C6 6.4530 -2.6759 3.0358 C.3 1 noname -0.0502 11 C7 6.6505 0.9777 1.6124 C.3 1 noname -0.0418 12 C8 4.4185 -3.4872 1.7897 C.3 1 noname -0.0624 13 C9 5.8130 1.7921 0.6243 C.3 1 noname -0.0624 14 C10 8.0967 0.9069 1.1179 C.3 1 noname -0.0624 15 C11 1.3611 -0.2247 0.2860 C.3 1 noname 0.1006 16 C12 2.3565 0.0256 1.4077 C.2 1 noname 0.1502 17 C13 -0.0425 -0.0338 0.8860 C.3 1 noname -0.0195 18 C14 -0.8791 -1.1754 0.2941 C.3 1 noname 0.0232 19 C15 0.0132 -1.7520 -0.8012 C.2 1 noname 0.0408 20 H1 6.0190 -0.9022 0.7366 H 1 noname 0.0332 21 H2 4.5278 0.6244 2.7045 H 1 noname 0.0612 22 H3 7.4464 -0.7636 3.3742 H 1 noname 0.0270 23 H4 7.9367 -1.5347 1.9221 H 1 noname 0.0270 24 H5 4.6260 -3.5413 3.8759 H 1 noname 0.0301 25 H6 3.1125 -1.6364 3.2763 H 1 noname 0.0296 26 H7 4.5255 -1.1113 4.2583 H 1 noname 0.0296 27 H8 6.8883 -3.5025 2.4742 H 1 noname 0.0269 28 H9 6.8245 -2.7717 4.0560 H 1 noname 0.0269 29 H10 6.6243 1.4561 2.5915 H 1 noname 0.0301 30 H11 4.9220 -4.4435 1.6476 H 1 noname 0.0233 31 H12 3.3419 -3.6483 1.8463 H 1 noname 0.0233 32 H13 4.6439 -2.8296 0.9502 H 1 noname 0.0233 33 H14 8.5041 1.9149 1.0409 H 1 noname 0.0233 34 H15 8.1229 0.4285 0.1388 H 1 noname 0.0233 35 H16 8.6933 0.3267 1.8218 H 1 noname 0.0233 36 H17 6.2205 2.8002 0.5473 H 1 noname 0.0233 37 H18 4.7828 1.8426 0.9766 H 1 noname 0.0233 38 H19 5.8392 1.3138 -0.3547 H 1 noname 0.0233 39 H20 1.5834 0.5360 -0.4698 H 1 noname 0.0578 40 H21 -0.4503 0.9227 0.5593 H 1 noname 0.0293 41 H22 -0.0529 -0.1136 1.9730 H 1 noname 0.0293 42 H23 -1.7856 -0.7674 -0.1530 H 1 noname 0.0361 43 H24 -1.0240 -1.9175 1.0791 H 1 noname 0.0361 44 H25 2.1112 -2.2178 -0.2967 H 1 noname 0.1318 @BOND 1 6 1 1 2 1 16 1 3 2 16 2 4 3 19 2 5 4 15 1 6 4 19 1 7 4 44 1 8 5 6 1 9 5 7 1 10 5 11 1 11 5 20 1 12 6 9 1 13 6 21 1 14 7 10 1 15 7 22 1 16 7 23 1 17 8 9 1 18 8 10 1 19 8 12 1 20 8 24 1 21 9 25 1 22 9 26 1 23 10 27 1 24 10 28 1 25 11 13 1 26 11 14 1 27 11 29 1 28 12 30 1 29 12 31 1 30 12 32 1 31 13 36 1 32 13 37 1 33 13 38 1 34 14 33 1 35 14 34 1 36 14 35 1 37 15 16 1 38 15 17 1 39 15 39 1 40 17 18 1 41 17 40 1 42 17 41 1 43 18 19 1 44 18 42 1 45 18 43 1 @SUBSTRUCTURE 1 noname 1