@MOLECULE DB06730 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -5.1228 -1.4826 6.9817 O.2 1 noname -0.3012 2 C1 -4.1484 -0.8179 6.5679 C.2 1 noname 0.0933 3 C2 -2.7851 -1.0141 7.0599 C.2 1 noname 0.0217 4 C3 -4.2793 0.2916 5.4835 C.3 1 noname 0.0107 5 C4 -1.6692 -0.4736 6.5280 C.2 1 noname -0.0360 6 C5 -3.0502 0.3280 4.5408 C.3 1 noname -0.0391 7 C6 -1.6967 0.4387 5.3348 C.3 1 noname -0.0163 8 C7 -0.4424 -0.8643 7.2228 C.3 1 noname -0.0310 9 C8 -0.4895 0.1214 4.3893 C.3 1 noname -0.0313 10 C9 0.9084 -0.4583 6.5676 C.3 1 noname -0.0458 11 C10 0.9136 -0.1316 5.0667 C.3 1 noname -0.0307 12 C11 -0.2838 0.9676 3.0784 C.3 1 noname -0.0489 13 C12 1.5479 -1.1824 4.1180 C.3 1 noname -0.0103 14 C13 0.5022 0.0642 2.0555 C.3 1 noname -0.0427 15 C14 2.7395 -1.9172 4.3289 C.2 1 noname -0.0677 16 C15 1.7403 -0.6922 2.6627 C.3 1 noname 0.0206 17 C16 2.9884 -2.4885 3.1435 C.2 1 noname -0.0568 18 C17 2.0796 -2.0676 2.0916 C.3 1 noname 0.1496 19 C18 2.9672 0.2208 2.7067 C.3 1 noname -0.0458 20 O2 2.8001 -1.9115 0.8780 O.3 1 noname -0.3733 21 C19 1.0255 -2.9229 1.9801 C.1 1 noname -0.0840 22 C20 3.2483 0.7651 1.3047 C.3 1 noname -0.0647 23 C21 0.1015 -3.6727 1.8824 C.1 1 noname -0.0993 24 H1 -2.5753 -1.6388 7.9281 H 1 noname 0.0659 25 H2 -5.1303 0.0138 4.8617 H 1 noname 0.0350 26 H3 -4.2811 1.2425 6.0164 H 1 noname 0.0350 27 H4 -3.0334 -0.6368 4.0340 H 1 noname 0.0277 28 H5 -3.1448 1.2464 3.9614 H 1 noname 0.0277 29 H6 -1.6076 1.4447 5.7449 H 1 noname 0.0352 30 H7 -0.4975 -0.3271 8.1696 H 1 noname 0.0313 31 H8 -0.4731 -1.9538 7.2117 H 1 noname 0.0313 32 H9 -0.9093 -0.8302 4.0631 H 1 noname 0.0312 33 H10 1.1922 0.4750 7.0538 H 1 noname 0.0273 34 H11 1.5462 -1.3373 6.6605 H 1 noname 0.0273 35 H12 1.5290 0.7626 5.1664 H 1 noname 0.0312 36 H13 -1.2712 1.1516 2.6547 H 1 noname 0.0270 37 H14 0.3644 1.8059 3.3337 H 1 noname 0.0270 38 H15 0.8311 -1.9534 4.4005 H 1 noname 0.0356 39 H16 -0.1977 -0.7145 1.7522 H 1 noname 0.0274 40 H17 0.9117 0.7485 1.3125 H 1 noname 0.0274 41 H18 3.3464 -2.0225 5.2282 H 1 noname 0.0577 42 H19 3.8129 -3.1951 3.0484 H 1 noname 0.0613 43 H20 2.7013 1.0755 3.3286 H 1 noname 0.0271 44 H21 3.8167 -0.4065 2.9768 H 1 noname 0.0271 45 H22 3.0133 -2.7759 0.5189 H 1 noname 0.2125 46 H23 3.3870 -0.0660 0.6133 H 1 noname 0.0231 47 H24 2.4066 1.3746 0.9760 H 1 noname 0.0231 48 H25 4.1518 1.3746 1.3260 H 1 noname 0.0231 49 H26 -0.2450 -3.9539 2.8769 H 1 noname 0.1238 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 7 6 1 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 11 10 1 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 1 18 14 16 1 19 15 17 2 20 16 18 1 21 16 19 1 22 17 18 1 23 18 20 1 24 18 21 1 25 19 22 1 26 21 23 3 27 3 24 1 28 4 25 1 29 4 26 1 30 6 27 1 31 6 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 15 41 1 45 17 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 22 46 1 50 22 47 1 51 22 48 1 52 23 49 1 @SUBSTRUCTURE 1 noname 1