@MOLECULE 119025918 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 0.1047 -1.8438 0.0363 O.3 1 noname -0.3658 2 O2 -1.1729 -0.0980 -2.8850 O.3 1 noname -0.3643 3 O3 -3.7386 -0.2683 -2.1233 O.3 1 noname -0.3901 4 O4 0.7155 0.6871 1.8206 O.3 1 noname -0.3955 5 C1 -1.0662 0.5001 -0.0277 C.3 1 noname 0.0382 6 C2 -0.4593 -0.7525 -0.7066 C.3 1 noname 0.1287 7 C3 -0.8058 1.7576 -1.0334 C.3 1 noname 0.0086 8 C4 -1.3919 -1.0760 -1.8739 C.3 1 noname 0.1161 9 C5 -2.5489 -0.0444 -0.0169 C.3 1 noname -0.0129 10 C6 1.0172 -1.0541 -0.7512 C.3 1 noname 0.0801 11 C7 -2.7943 -0.9123 -1.2649 C.3 1 noname 0.0840 12 C8 -1.0970 1.3246 -2.5583 C.3 1 noname 0.0827 13 C9 -0.6668 0.6725 1.4945 C.3 1 noname 0.0525 14 C10 0.6606 2.3737 -0.8711 C.3 1 noname -0.0406 15 C11 -1.7443 2.9632 -0.6211 C.3 1 noname -0.0561 16 C12 -0.1279 1.6639 -3.5925 C.2 1 noname -0.0628 17 C13 1.5367 2.7308 -2.1088 C.3 1 noname -0.0315 18 C14 1.0775 2.2539 -3.4034 C.2 1 noname -0.0682 19 C15 2.0020 2.4272 -4.5172 C.3 1 noname -0.0438 20 H1 -1.2266 -2.0789 -2.2779 H 1 noname 0.0662 21 H2 -3.2770 0.7487 0.0797 H 1 noname 0.0302 22 H3 -2.7588 -0.6971 0.8382 H 1 noname 0.0302 23 H4 1.7071 -0.4327 -0.1848 H 1 noname 0.0598 24 H5 1.4029 -1.5164 -1.6532 H 1 noname 0.0598 25 H6 -3.1862 -1.8933 -0.9701 H 1 noname 0.0628 26 H7 -2.0411 1.7745 -2.8896 H 1 noname 0.0654 27 H8 -1.1487 1.5622 1.9059 H 1 noname 0.0570 28 H9 -1.0212 -0.1672 2.1020 H 1 noname 0.0570 29 H10 0.6948 3.2632 -0.2142 H 1 noname 0.0276 30 H11 1.2224 1.6397 -0.3485 H 1 noname 0.0276 31 H12 -1.5758 3.8059 -1.2893 H 1 noname 0.0237 32 H13 -2.8102 2.7487 -0.6491 H 1 noname 0.0237 33 H14 -1.5245 3.2981 0.3964 H 1 noname 0.0237 34 H15 -0.3865 1.3802 -4.5206 H 1 noname 0.0602 35 H16 1.6400 3.8306 -2.1366 H 1 noname 0.0312 36 H17 2.5354 2.3143 -1.8994 H 1 noname 0.0312 37 H18 -3.7756 -0.8299 -2.9222 H 1 noname 0.2105 38 H19 1.0207 1.5584 1.5249 H 1 noname 0.2100 39 H20 2.2095 3.4883 -4.6553 H 1 noname 0.0276 40 H21 1.5559 2.0230 -5.4259 H 1 noname 0.0276 41 H22 2.9317 1.9000 -4.3032 H 1 noname 0.0276 @BOND 1 6 1 1 2 1 10 1 3 2 8 1 4 2 12 1 5 11 3 1 6 3 37 1 7 4 13 1 8 4 38 1 9 5 6 1 10 5 7 1 11 5 9 1 12 5 13 1 13 6 8 1 14 6 10 1 15 7 12 1 16 7 14 1 17 7 15 1 18 8 11 1 19 8 20 1 20 9 11 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 12 16 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 17 1 31 14 29 1 32 14 30 1 33 15 31 1 34 15 32 1 35 15 33 1 36 16 18 2 37 16 34 1 38 17 18 1 39 17 35 1 40 17 36 1 41 18 19 1 42 19 39 1 43 19 40 1 44 19 41 1 @SUBSTRUCTURE 1 noname 1