@MOLECULE 72710744 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 -1.8443 2.5859 3.2707 S.3 1 noname -0.1712 2 F1 -4.2048 -4.1071 0.2925 F 1 noname -0.1629 3 O1 -1.8512 -3.0244 -0.7266 O.2 1 noname -0.2903 4 O2 -5.8727 4.4704 2.1814 O.3 1 noname -0.2211 5 O3 -3.6595 4.1552 1.9080 O.2 1 noname -0.2622 6 N1 -3.0465 -0.8582 0.8918 N.3 1 noname -0.2857 7 C1 -0.4966 -3.8252 1.0178 C.3 1 noname 0.0197 8 C2 0.1704 -4.5814 -0.1330 C.3 1 noname -0.0427 9 C3 -0.8056 -5.3071 0.7953 C.3 1 noname -0.0427 10 C4 -2.4531 -2.1327 1.4744 C.3 1 noname 0.0976 11 C5 -1.5942 -3.0157 0.4967 C.2 1 noname 0.1506 12 C6 -2.0711 0.0019 0.1354 C.3 1 noname 0.0009 13 C7 -4.0178 -0.0520 1.7416 C.3 1 noname 0.0220 14 C8 -1.3933 1.1066 0.9962 C.3 1 noname -0.0247 15 C9 -2.4495 2.0488 1.6629 C.3 1 noname 0.0257 16 C10 -3.4747 -2.9649 2.2379 C.2 1 noname 0.0077 17 C11 -3.9171 1.5187 1.8076 C.2 1 noname -0.0024 18 C12 -4.3327 -3.9159 1.5730 C.2 1 noname 0.0337 19 C13 -3.6463 -2.7433 3.6560 C.2 1 noname -0.0337 20 C14 -4.9706 2.3142 1.9697 C.2 1 noname 0.0613 21 C15 -5.3174 -4.6486 2.2959 C.2 1 noname -0.0058 22 C16 -4.6358 -3.4536 4.3911 C.2 1 noname -0.0613 23 C17 -5.4550 -4.4025 3.6971 C.2 1 noname -0.0446 24 C18 -4.8034 3.6630 2.0169 C.2 1 noname 0.0920 25 H1 -0.1324 -3.7455 2.0420 H 1 noname 0.0383 26 H2 -1.7718 -5.4065 0.3006 H 1 noname 0.0274 27 H3 -0.3747 -6.0203 1.4980 H 1 noname 0.0274 28 H4 -0.3322 -4.3362 -1.0685 H 1 noname 0.0274 29 H5 1.1416 -5.0656 -0.0313 H 1 noname 0.0274 30 H6 -1.6813 -1.8047 2.1779 H 1 noname 0.0602 31 H7 -2.5754 0.4617 -0.7145 H 1 noname 0.0431 32 H8 -1.2847 -0.6337 -0.2717 H 1 noname 0.0431 33 H9 -5.0402 -0.3406 1.4974 H 1 noname 0.0478 34 H10 -3.9958 -0.4436 2.7586 H 1 noname 0.0478 35 H11 -0.7824 0.6409 1.7696 H 1 noname 0.0294 36 H12 -0.7138 1.7012 0.3856 H 1 noname 0.0294 37 H13 -2.5604 2.9458 1.0536 H 1 noname 0.0461 38 H14 -3.0501 -2.0690 4.1359 H 1 noname 0.0627 39 H15 -5.8765 1.9244 2.0559 H 1 noname 0.0686 40 H16 -1.6405 1.5003 4.0641 H 1 noname 0.1028 41 H17 -5.9100 -5.3323 1.8250 H 1 noname 0.0653 42 H18 -4.7594 -3.2908 5.3905 H 1 noname 0.0622 43 H19 -6.1606 -4.9202 4.2210 H 1 noname 0.0623 44 H20 -5.7713 5.3306 2.6399 H 1 noname 0.2216 @BOND 1 15 1 1 2 1 40 1 3 2 18 1 4 3 11 2 5 4 24 1 6 4 44 1 7 5 24 2 8 6 10 1 9 6 12 1 10 6 13 1 11 7 8 1 12 7 9 1 13 7 11 1 14 7 25 1 15 8 9 1 16 8 28 1 17 8 29 1 18 9 26 1 19 9 27 1 20 10 11 1 21 10 16 1 22 10 30 1 23 12 14 1 24 12 31 1 25 12 32 1 26 13 17 1 27 13 33 1 28 13 34 1 29 14 15 1 30 14 35 1 31 14 36 1 32 15 17 1 33 15 37 1 34 16 18 1 35 16 19 2 36 17 20 2 37 18 21 2 38 19 22 1 39 19 38 1 40 20 24 1 41 20 39 1 42 21 23 1 43 21 41 1 44 22 23 2 45 22 42 1 46 23 43 1 @SUBSTRUCTURE 1 noname 1