@MOLECULE 125368 54 57 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3689 2.9956 8.0707 F 1 noname -0.1465 2 C1 0.1007 2.0039 7.3716 C.2 1 noname 0.0783 3 C2 0.1085 0.6640 7.8634 C.2 1 noname 0.0787 4 C3 0.6391 2.1846 6.0687 C.2 1 noname 0.0228 5 O1 -0.3823 0.4037 9.0938 O.3 1 noname -0.2346 6 N1 0.6110 -0.3694 7.0982 N.2 1 noname -0.2146 7 C4 1.1667 1.1049 5.2739 C.2 1 noname 0.0044 8 C5 0.6600 0.5129 10.0520 C.3 1 noname 0.0441 9 C6 1.1270 -0.1891 5.8450 C.2 1 noname 0.0025 10 N2 1.6506 1.4317 4.0397 N.3 1 noname 0.0157 11 C7 2.2102 0.9794 2.8659 C.2 1 noname 0.0649 12 N3 2.2487 2.1070 2.1026 N.2 1 noname -0.2397 13 C8 2.7043 -0.2581 2.2647 C.2 1 noname 0.0110 14 C9 2.7163 2.1487 0.8203 C.2 1 noname 0.0214 15 C10 2.7151 -1.6206 2.7562 C.2 1 noname 0.0827 16 C11 3.2355 -0.1554 0.9417 C.2 1 noname -0.0026 17 C12 3.2394 1.0201 0.1871 C.2 1 noname -0.0330 18 C13 2.8479 3.4478 0.1664 C.3 1 noname 0.0410 19 N4 3.2132 -2.6671 1.9879 N.2 1 noname -0.2173 20 N5 2.2307 -1.9487 3.9762 N.2 1 noname -0.2387 21 N6 3.8421 4.2538 0.9029 N.3 1 noname -0.2929 22 C14 3.2347 -3.9546 2.4207 C.2 1 noname 0.0964 23 C15 2.2318 -3.2334 4.4555 C.2 1 noname 0.0686 24 C16 3.7528 5.6617 0.4168 C.3 1 noname 0.0223 25 C17 5.1935 3.6035 1.0467 C.3 1 noname 0.0223 26 N7 2.7390 -4.2142 3.6624 N.2 1 noname -0.2276 27 N8 3.7269 -4.9357 1.6520 N.3 1 noname -0.0771 28 C18 1.7027 -3.5397 5.7813 C.3 1 noname 0.0696 29 C19 5.1413 6.3915 0.3689 C.3 1 noname 0.0595 30 C20 6.2072 4.1096 -0.0117 C.3 1 noname 0.0595 31 O2 6.2852 5.5680 -0.0424 O.3 1 noname -0.3786 32 H1 0.6477 3.1955 5.6611 H 1 noname 0.0672 33 H2 0.2371 0.4686 11.0556 H 1 noname 0.0535 34 H3 1.3643 -0.3082 9.9180 H 1 noname 0.0535 35 H4 1.1788 1.4621 9.9180 H 1 noname 0.0535 36 H5 1.5004 -1.0623 5.3102 H 1 noname 0.0857 37 H6 1.5534 2.4340 3.9619 H 1 noname 0.1358 38 H7 3.6698 -1.0389 0.4738 H 1 noname 0.0632 39 H8 3.6261 1.0546 -0.8314 H 1 noname 0.0642 40 H9 3.2591 3.2595 -0.8254 H 1 noname 0.0497 41 H10 1.8865 3.9505 0.2713 H 1 noname 0.0497 42 H11 3.4006 5.5831 -0.6118 H 1 noname 0.0454 43 H12 3.1484 6.1793 1.1617 H 1 noname 0.0454 44 H13 5.5706 3.9219 2.0186 H 1 noname 0.0454 45 H14 5.0327 2.5445 0.8448 H 1 noname 0.0454 46 H15 3.1305 -5.6977 1.3624 H 1 noname 0.1273 47 H16 4.6942 -4.9133 1.3624 H 1 noname 0.1273 48 H17 1.6509 -4.6207 5.9110 H 1 noname 0.0312 49 H18 2.3576 -3.1135 6.5412 H 1 noname 0.0312 50 H19 0.7045 -3.1135 5.8814 H 1 noname 0.0312 51 H20 5.0693 7.1512 -0.4094 H 1 noname 0.0579 52 H21 5.3786 6.6809 1.3926 H 1 noname 0.0579 53 H22 7.1969 3.7784 0.3028 H 1 noname 0.0579 54 H23 5.8229 3.8246 -0.9911 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 14 18 1 19 15 19 2 20 15 20 1 21 16 17 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 1 26 21 25 1 27 22 26 2 28 22 27 1 29 23 28 1 30 23 26 1 31 24 29 1 32 25 30 1 33 29 31 1 34 30 31 1 35 4 32 1 36 8 33 1 37 8 34 1 38 8 35 1 39 9 36 1 40 10 37 1 41 16 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 27 46 1 50 27 47 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 @SUBSTRUCTURE 1 noname 1