@MOLECULE 50315443 42 46 1 SMALL USER_CHARGES @ATOM 1 O1 1.5902 -1.6968 -0.3628 O.2 1 noname -0.2792 2 C1 1.0770 -0.5584 -0.4196 C.2 1 noname 0.1083 3 C2 0.0004 0.0684 0.3256 C.2 1 noname 0.0287 4 C3 1.3484 0.5929 -1.2502 C.2 1 noname 0.0609 5 C4 -0.7243 -0.4083 1.4510 C.2 1 noname 0.0574 6 C5 -0.2912 1.3189 -0.2613 C.2 1 noname 0.0608 7 O2 0.4161 1.5293 -1.3689 O.3 1 noname -0.1810 8 C6 2.5277 0.7548 -1.8356 C.2 1 noname 0.0345 9 O3 -0.4656 -1.6118 2.0054 O.3 1 noname -0.2747 10 C7 -1.7420 0.4544 1.9650 C.2 1 noname 0.0003 11 C8 -1.2809 2.2015 0.2475 C.2 1 noname 0.0030 12 C9 3.0646 1.8068 -2.5743 C.2 1 noname 0.0045 13 C10 -2.0071 1.7357 1.3793 C.2 1 noname 0.0353 14 C11 4.0250 1.6988 -3.6058 C.2 1 noname -0.0656 15 C12 2.8978 3.1626 -2.3612 C.2 1 noname -0.0193 16 O4 -2.9681 2.5188 1.9139 O.3 1 noname -0.2805 17 N1 4.4519 2.9340 -3.9798 N.3 1 noname -0.0452 18 C13 4.5391 0.4916 -4.1909 C.2 1 noname 0.0225 19 C14 3.7900 3.8337 -3.2343 C.2 1 noname -0.0746 20 C15 2.0793 3.8560 -1.4278 C.2 1 noname -0.0368 21 N2 5.5052 0.5394 -5.1913 N.2 1 noname -0.2440 22 C16 4.0776 -0.7948 -3.7645 C.2 1 noname -0.0154 23 C17 3.9113 5.2491 -3.2226 C.2 1 noname -0.0424 24 C18 2.1749 5.2680 -1.4173 C.2 1 noname -0.0535 25 C19 6.0663 -0.5535 -5.8172 C.2 1 noname 0.0004 26 C20 4.6174 -1.9590 -4.3625 C.2 1 noname -0.0377 27 C21 3.0794 5.9477 -2.2929 C.2 1 noname -0.0510 28 C22 5.6007 -1.8234 -5.3786 C.2 1 noname -0.0327 29 H1 3.1595 -0.1205 -1.6849 H 1 noname 0.0659 30 H2 -0.4824 -1.5336 2.9621 H 1 noname 0.2182 31 H3 -2.3293 0.1278 2.8232 H 1 noname 0.0677 32 H4 -1.4712 3.1758 -0.2026 H 1 noname 0.0678 33 H5 -2.9181 2.4780 2.8717 H 1 noname 0.2181 34 H6 5.1404 3.1463 -4.6877 H 1 noname 0.1528 35 H7 1.4081 3.3284 -0.7501 H 1 noname 0.0629 36 H8 3.3185 -0.8874 -2.9878 H 1 noname 0.0645 37 H9 4.6016 5.7684 -3.8874 H 1 noname 0.0642 38 H10 1.5476 5.8360 -0.7302 H 1 noname 0.0622 39 H11 6.8177 -0.4241 -6.5961 H 1 noname 0.0839 40 H12 4.2806 -2.9459 -4.0452 H 1 noname 0.0623 41 H13 3.1366 7.0354 -2.2503 H 1 noname 0.0623 42 H14 6.0113 -2.7232 -5.8366 H 1 noname 0.0638 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 2 16 12 15 1 17 13 16 1 18 14 17 1 19 14 18 1 20 15 19 2 21 15 20 1 22 17 19 1 23 18 21 2 24 18 22 1 25 19 23 1 26 20 24 2 27 21 25 1 28 22 26 2 29 23 27 2 30 24 27 1 31 25 28 2 32 26 28 1 33 8 29 1 34 9 30 1 35 10 31 1 36 11 32 1 37 16 33 1 38 17 34 1 39 20 35 1 40 22 36 1 41 23 37 1 42 24 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 28 42 1 @SUBSTRUCTURE 1 noname 1