@MOLECULE 76964688 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 -3.7128 -0.2376 -4.9417 O.3 1 noname -0.3785 2 O2 -2.8088 2.2061 -0.2703 O.2 1 noname -0.2810 3 O3 0.8636 1.2868 -2.8572 O.2 1 noname -0.2810 4 O4 0.1484 8.4789 -1.2018 O.3 1 noname -0.2192 5 O5 1.9412 7.8700 -0.0215 O.2 1 noname -0.2598 6 N1 -2.5055 1.1311 -2.3272 N.3 1 noname -0.0101 7 N2 -1.4346 0.8733 -3.0960 N.3 1 noname -0.0101 8 C1 -0.6599 1.9980 -1.2068 C.3 1 noname 0.1346 9 C2 -0.2521 3.4344 -1.0804 C.2 1 noname -0.0298 10 C3 -2.0963 1.7876 -1.2114 C.2 1 noname 0.0767 11 C4 -0.3245 1.3476 -2.4639 C.2 1 noname 0.0767 12 C5 -1.3670 0.3089 -4.4155 C.3 1 noname 0.0454 13 C6 -3.9214 0.9513 -2.5770 C.3 1 noname 0.0454 14 C7 0.5213 3.8291 0.0687 C.2 1 noname -0.0304 15 C8 -0.5924 4.4154 -2.0753 C.2 1 noname -0.0304 16 C9 -4.4156 -0.0346 -3.6792 C.3 1 noname 0.0614 17 C10 -2.6021 0.6160 -5.3014 C.3 1 noname 0.0614 18 C11 1.0366 2.8923 1.1075 C.3 1 noname 0.0080 19 C12 -1.0884 4.1453 -3.4814 C.3 1 noname 0.0080 20 C13 0.8674 5.1862 0.2593 C.2 1 noname -0.0162 21 C14 -0.2952 5.7667 -1.7812 C.2 1 noname -0.0162 22 C15 0.4661 6.1764 -0.6559 C.2 1 noname -0.0059 23 C16 2.3447 2.2052 0.6987 C.3 1 noname -0.0613 24 C17 -2.6004 4.0586 -3.7406 C.3 1 noname -0.0613 25 C18 0.8725 7.5326 -0.5801 C.2 1 noname 0.0834 26 H1 -0.2114 1.5403 -0.3251 H 1 noname 0.0546 27 H2 -1.2316 -0.7702 -4.3425 H 1 noname 0.0475 28 H3 -0.4555 0.6984 -4.8686 H 1 noname 0.0475 29 H4 -4.4309 0.7322 -1.6386 H 1 noname 0.0475 30 H5 -4.2706 1.9507 -2.8367 H 1 noname 0.0475 31 H6 -2.8900 1.6596 -5.1743 H 1 noname 0.0580 32 H7 -2.3309 0.3805 -6.3305 H 1 noname 0.0580 33 H8 -5.4732 0.1413 -3.8763 H 1 noname 0.0580 34 H9 -4.3766 -1.0231 -3.2217 H 1 noname 0.0580 35 H10 0.2810 2.1366 1.3223 H 1 noname 0.0313 36 H11 1.2925 3.4726 1.9940 H 1 noname 0.0313 37 H12 -0.6427 4.8646 -4.1684 H 1 noname 0.0313 38 H13 -0.7474 3.1392 -3.7255 H 1 noname 0.0313 39 H14 1.4643 5.4621 1.0515 H 1 noname 0.0634 40 H15 -0.5857 6.4925 -2.4564 H 1 noname 0.0634 41 H16 2.6684 1.5363 1.4961 H 1 noname 0.0234 42 H17 2.1838 1.6314 -0.2140 H 1 noname 0.0234 43 H18 3.1118 2.9594 0.5232 H 1 noname 0.0234 44 H19 -2.7770 3.8606 -4.7978 H 1 noname 0.0234 45 H20 -3.0711 5.0020 -3.4641 H 1 noname 0.0234 46 H21 -3.0257 3.2517 -3.1438 H 1 noname 0.0234 47 H22 0.4153 9.4190 -1.2251 H 1 noname 0.2216 @BOND 1 1 16 1 2 1 17 1 3 2 10 2 4 3 11 2 5 4 25 1 6 4 47 1 7 5 25 2 8 6 7 1 9 6 10 1 10 6 13 1 11 7 11 1 12 7 12 1 13 8 9 1 14 8 10 1 15 8 11 1 16 8 26 1 17 9 14 2 18 9 15 1 19 12 17 1 20 12 27 1 21 12 28 1 22 13 16 1 23 13 29 1 24 13 30 1 25 14 18 1 26 14 20 1 27 15 19 1 28 15 21 2 29 16 33 1 30 16 34 1 31 17 31 1 32 17 32 1 33 18 23 1 34 18 35 1 35 18 36 1 36 19 24 1 37 19 37 1 38 19 38 1 39 20 22 2 40 20 39 1 41 21 22 1 42 21 40 1 43 22 25 1 44 23 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 24 46 1 @SUBSTRUCTURE 1 noname 1