@MOLECULE 90479466 39 43 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0612 -2.1284 -0.6470 O.3 1 noname -0.2436 2 O2 -4.2225 -0.0903 -0.1437 O.3 1 noname -0.2429 3 O3 3.5893 -4.0943 3.2966 O.3 1 noname -0.2451 4 O4 5.2211 -2.5047 4.0035 O.3 1 noname -0.2458 5 N1 1.9116 1.2382 0.0840 N.2 1 noname -0.2756 6 C1 -0.1207 -0.0100 -0.1542 C.2 1 noname -0.0403 7 C2 1.3028 0.0301 -0.1687 C.2 1 noname 0.0003 8 C3 2.1921 -1.1419 -0.4113 C.3 1 noname 0.0614 9 C4 -0.8128 1.2305 0.1383 C.2 1 noname -0.0153 10 C5 2.9811 -1.5105 0.7542 C.2 1 noname -0.0526 11 C6 -0.8365 -1.2077 -0.4230 C.2 1 noname 0.0133 12 C7 -2.2341 -1.1040 -0.4015 C.2 1 noname 0.0454 13 C8 -2.8942 0.0921 -0.1171 C.2 1 noname 0.0503 14 C9 -2.2230 1.3092 0.1652 C.2 1 noname 0.0071 15 C10 -0.1033 2.4359 0.4084 C.2 1 noname -0.0363 16 C11 1.3009 2.4127 0.3741 C.2 1 noname -0.0104 17 C12 2.7464 -2.7558 1.4101 C.2 1 noname -0.0138 18 C13 3.5853 -3.0051 2.5302 C.2 1 noname 0.0308 19 C14 3.9840 -0.5855 1.1834 C.2 1 noname -0.0557 20 C15 4.5455 -2.0696 2.9442 C.2 1 noname 0.0288 21 C16 4.7940 -0.8250 2.3139 C.2 1 noname -0.0179 22 C17 -4.3331 -1.4708 -0.5427 C.3 1 noname 0.1587 23 C18 2.0792 3.6183 0.6430 C.3 1 noname 0.0298 24 C19 4.6298 -3.7946 4.2452 C.3 1 noname 0.1587 25 H1 1.5914 -1.9945 -0.7278 H 1 noname 0.0382 26 H2 2.9206 -0.7934 -1.1433 H 1 noname 0.0382 27 H3 -0.3623 -2.0891 -0.6196 H 1 noname 0.0658 28 H4 -2.7206 2.1753 0.3718 H 1 noname 0.0657 29 H5 -0.6045 3.2981 0.6224 H 1 noname 0.0648 30 H6 2.0328 -3.4151 1.0997 H 1 noname 0.0654 31 H7 4.1182 0.2763 0.6547 H 1 noname 0.0626 32 H8 5.4944 -0.1626 2.6470 H 1 noname 0.0651 33 H9 -4.9613 -2.0057 0.1696 H 1 noname 0.0892 34 H10 -4.7656 -1.4710 -1.5432 H 1 noname 0.0892 35 H11 2.6898 3.8582 -0.2275 H 1 noname 0.0295 36 H12 1.4038 4.4476 0.8528 H 1 noname 0.0295 37 H13 2.7253 3.4490 1.5044 H 1 noname 0.0295 38 H14 4.2201 -3.8231 5.2549 H 1 noname 0.0892 39 H15 5.3937 -4.5719 4.2298 H 1 noname 0.0892 @BOND 1 1 12 1 2 1 22 1 3 2 13 1 4 2 22 1 5 3 18 1 6 3 24 1 7 4 20 1 8 4 24 1 9 5 7 2 10 5 16 1 11 6 7 1 12 6 9 1 13 6 11 2 14 7 8 1 15 8 10 1 16 8 25 1 17 8 26 1 18 9 14 2 19 9 15 1 20 10 17 2 21 10 19 1 22 11 12 1 23 11 27 1 24 12 13 2 25 13 14 1 26 14 28 1 27 15 16 2 28 15 29 1 29 16 23 1 30 17 18 1 31 17 30 1 32 18 20 2 33 19 21 2 34 19 31 1 35 20 21 1 36 21 32 1 37 22 33 1 38 22 34 1 39 23 35 1 40 23 36 1 41 23 37 1 42 24 38 1 43 24 39 1 @SUBSTRUCTURE 1 noname 1