@MOLECULE 76960966 48 47 1 SMALL USER_CHARGES @ATOM 1 O1 2.3681 3.8735 -0.2058 O.3 1 noname -0.1993 2 O2 -1.2238 1.8452 0.2795 O.2 1 noname -0.2961 3 O3 0.8393 3.2053 1.3070 O.2 1 noname -0.2511 4 O4 4.8273 3.8855 2.4878 O.3 1 noname -0.3934 5 O5 3.6134 6.3600 -0.6454 O.3 1 noname -0.3934 6 C1 2.8515 -2.6189 -0.5502 C.3 1 noname -0.0533 7 C2 3.0035 -4.1180 -0.2850 C.3 1 noname -0.0533 8 C3 1.4866 -2.1473 -0.0448 C.3 1 noname -0.0529 9 C4 4.3685 -4.5896 -0.7904 C.3 1 noname -0.0533 10 C5 1.3346 -0.6482 -0.3100 C.3 1 noname -0.0464 11 C6 4.5204 -6.0887 -0.5251 C.3 1 noname -0.0535 12 C7 -0.0304 -0.1766 0.1954 C.3 1 noname 0.0066 13 C8 5.8854 -6.5603 -1.0305 C.3 1 noname -0.0561 14 C9 -0.1754 1.2539 -0.0577 C.2 1 noname 0.1396 15 C10 6.0374 -8.0594 -0.7653 C.3 1 noname -0.0654 16 C11 0.9041 1.9939 -0.7048 C.3 1 noname 0.0924 17 C12 3.2406 4.4394 0.7611 C.3 1 noname 0.1133 18 C13 1.3680 3.0549 0.1844 C.2 1 noname 0.1459 19 C14 4.2761 5.3208 0.0598 C.3 1 noname 0.0724 20 C15 3.9547 3.3197 1.5209 C.3 1 noname 0.0724 21 H1 2.9276 -2.4298 -1.6210 H 1 noname 0.0266 22 H2 3.6396 -2.0759 -0.0284 H 1 noname 0.0266 23 H3 2.2155 -4.6610 -0.8067 H 1 noname 0.0266 24 H4 2.9274 -4.3071 0.7858 H 1 noname 0.0266 25 H5 0.6985 -2.6903 -0.5665 H 1 noname 0.0267 26 H6 1.4105 -2.3364 1.0260 H 1 noname 0.0267 27 H7 4.4446 -4.4005 -1.8611 H 1 noname 0.0266 28 H8 5.1565 -4.0466 -0.2686 H 1 noname 0.0266 29 H9 1.4107 -0.4591 -1.3808 H 1 noname 0.0271 30 H10 2.1227 -0.1052 0.2117 H 1 noname 0.0271 31 H11 3.7324 -6.6317 -1.0469 H 1 noname 0.0266 32 H12 4.4443 -6.2778 0.5457 H 1 noname 0.0266 33 H13 -0.8184 -0.7196 -0.3264 H 1 noname 0.0346 34 H14 -0.1065 -0.3657 1.2661 H 1 noname 0.0346 35 H15 5.9615 -6.3712 -2.1013 H 1 noname 0.0264 36 H16 6.6734 -6.0173 -0.5088 H 1 noname 0.0264 37 H17 7.0098 -8.3954 -1.1253 H 1 noname 0.0230 38 H18 5.2493 -8.6024 -1.2870 H 1 noname 0.0230 39 H19 5.9612 -8.2485 0.3055 H 1 noname 0.0230 40 H20 0.5385 2.4321 -1.6335 H 1 noname 0.0453 41 H21 1.7294 1.3160 -0.9231 H 1 noname 0.0453 42 H22 2.6640 5.0434 1.4615 H 1 noname 0.0658 43 H23 3.2170 2.6918 2.0205 H 1 noname 0.0591 44 H24 4.5314 2.7156 0.8204 H 1 noname 0.0591 45 H25 4.8528 4.7167 -0.6407 H 1 noname 0.0591 46 H26 4.9459 5.7551 0.8020 H 1 noname 0.0591 47 H27 4.2766 6.9245 -1.0946 H 1 noname 0.2101 48 H28 5.2847 3.1684 2.9744 H 1 noname 0.2101 @BOND 1 1 17 1 2 1 18 1 3 2 14 2 4 3 18 2 5 4 20 1 6 4 48 1 7 5 19 1 8 5 47 1 9 6 7 1 10 6 8 1 11 6 21 1 12 6 22 1 13 7 9 1 14 7 23 1 15 7 24 1 16 8 10 1 17 8 25 1 18 8 26 1 19 9 11 1 20 9 27 1 21 9 28 1 22 10 12 1 23 10 29 1 24 10 30 1 25 11 13 1 26 11 31 1 27 11 32 1 28 12 14 1 29 12 33 1 30 12 34 1 31 13 15 1 32 13 35 1 33 13 36 1 34 14 16 1 35 15 37 1 36 15 38 1 37 15 39 1 38 16 18 1 39 16 40 1 40 16 41 1 41 17 19 1 42 17 20 1 43 17 42 1 44 19 45 1 45 19 46 1 46 20 43 1 47 20 44 1 @SUBSTRUCTURE 1 noname 1