@MOLECULE 76971971 50 49 1 SMALL USER_CHARGES @ATOM 1 O1 2.0713 -0.7298 2.2857 O.3 1 noname -0.2148 2 O2 1.6278 -2.8541 1.6828 O.2 1 noname -0.2507 3 O3 -0.7567 -5.2278 -2.7740 O.3 1 noname -0.2148 4 O4 4.7327 -8.3328 -2.8449 O.3 1 noname -0.2148 5 O5 10.2727 -2.5362 -0.1667 O.3 1 noname -0.2148 6 O6 8.4700 -4.5802 5.5211 O.3 1 noname -0.2148 7 O7 1.1795 -5.7668 -3.7905 O.2 1 noname -0.2507 8 O8 5.1762 -6.2085 -2.2420 O.2 1 noname -0.2507 9 O9 6.9946 -5.3888 4.0238 O.2 1 noname -0.2507 10 O10 10.1800 -4.1531 1.3983 O.2 1 noname -0.2507 11 N1 4.0592 -3.5962 1.1908 N.3 1 noname -0.2914 12 N2 2.7448 -5.4664 -1.7500 N.3 1 noname -0.2832 13 N3 7.6782 -3.9025 2.0168 N.3 1 noname -0.2832 14 C1 3.3122 -3.8077 -0.0480 C.3 1 noname 0.0117 15 C2 5.4778 -3.8601 0.9556 C.3 1 noname 0.0117 16 C3 6.2595 -3.6387 2.2520 C.3 1 noname 0.0122 17 C4 3.4918 -5.2549 -0.5111 C.3 1 noname 0.0122 18 C5 3.8875 -2.2134 1.6333 C.3 1 noname 0.0849 19 C6 8.4252 -3.6910 3.2556 C.3 1 noname 0.0854 20 C7 8.1781 -2.9951 0.9852 C.3 1 noname 0.0854 21 C8 2.9165 -6.8492 -2.1925 C.3 1 noname 0.0854 22 C9 1.3262 -5.2025 -1.5147 C.3 1 noname 0.0854 23 C10 2.4708 -1.9499 1.8682 C.2 1 noname 0.1422 24 C11 7.9259 -4.5972 4.2857 C.2 1 noname 0.1422 25 C12 4.3332 -7.1127 -2.4274 C.2 1 noname 0.1422 26 C13 0.5802 -5.4138 -2.7519 C.2 1 noname 0.1422 27 C14 9.5948 -3.2586 0.7503 C.2 1 noname 0.1422 28 H1 2.2545 -3.6110 0.1274 H 1 noname 0.0444 29 H2 3.6849 -3.1312 -0.8171 H 1 noname 0.0444 30 H3 5.6058 -4.8910 0.6256 H 1 noname 0.0444 31 H4 5.8505 -3.1835 0.1865 H 1 noname 0.0444 32 H5 3.1191 -5.9314 0.2579 H 1 noname 0.0444 33 H6 4.5495 -5.4516 -0.6865 H 1 noname 0.0444 34 H7 5.8868 -4.3152 3.0211 H 1 noname 0.0444 35 H8 6.1315 -2.6077 2.5819 H 1 noname 0.0444 36 H9 4.2602 -1.5369 0.8643 H 1 noname 0.0538 37 H10 4.4444 -2.0557 2.5569 H 1 noname 0.0538 38 H11 7.6212 -3.1528 0.0616 H 1 noname 0.0539 39 H12 8.0501 -1.9642 1.3152 H 1 noname 0.0539 40 H13 8.2972 -2.6601 3.5855 H 1 noname 0.0539 41 H14 2.3596 -7.0069 -3.1161 H 1 noname 0.0539 42 H15 2.5437 -7.5257 -1.4234 H 1 noname 0.0539 43 H16 9.4828 -3.8877 3.0802 H 1 noname 0.0539 44 H17 0.9535 -5.8791 -0.7457 H 1 noname 0.0539 45 H18 1.1982 -4.1716 -1.1848 H 1 noname 0.0539 46 H19 1.1845 -0.3936 2.0390 H 1 noname 0.2213 47 H20 11.2315 -2.3708 -0.0490 H 1 noname 0.2213 48 H21 5.6195 -8.6690 -2.5982 H 1 noname 0.2213 49 H22 7.9236 -4.8134 6.3005 H 1 noname 0.2213 50 H23 -1.3137 -5.7487 -3.3896 H 1 noname 0.2213 @BOND 1 1 23 1 2 1 46 1 3 2 23 2 4 3 26 1 5 3 50 1 6 4 25 1 7 4 48 1 8 5 27 1 9 5 47 1 10 6 24 1 11 6 49 1 12 7 26 2 13 8 25 2 14 9 24 2 15 10 27 2 16 11 14 1 17 11 15 1 18 11 18 1 19 12 17 1 20 12 21 1 21 12 22 1 22 13 16 1 23 13 19 1 24 13 20 1 25 14 17 1 26 14 28 1 27 14 29 1 28 15 16 1 29 15 30 1 30 15 31 1 31 16 34 1 32 16 35 1 33 17 32 1 34 17 33 1 35 18 23 1 36 18 36 1 37 18 37 1 38 19 24 1 39 19 40 1 40 19 43 1 41 20 27 1 42 20 38 1 43 20 39 1 44 21 25 1 45 21 41 1 46 21 42 1 47 22 26 1 48 22 44 1 49 22 45 1 @SUBSTRUCTURE 1 noname 1