@MOLECULE 125479 50 53 1 SMALL USER_CHARGES @ATOM 1 F1 4.1067 -5.7935 1.6885 F 1 noname -0.1465 2 C1 3.3950 -4.7624 2.0389 C.2 1 noname 0.0783 3 C2 2.7433 -4.6756 3.3023 C.2 1 noname 0.0787 4 C3 3.2091 -3.6364 1.1886 C.2 1 noname 0.0228 5 O1 2.8205 -5.7262 4.1466 O.3 1 noname -0.2346 6 N1 2.0343 -3.5556 3.6967 N.2 1 noname -0.2146 7 C4 2.3772 -2.5177 1.5368 C.2 1 noname 0.0044 8 C5 1.7351 -6.6091 3.9041 C.3 1 noname 0.0441 9 C6 1.8497 -2.4711 2.8600 C.2 1 noname 0.0025 10 N2 2.0337 -1.6253 0.5624 N.3 1 noname 0.0150 11 C7 1.1194 -0.6332 0.2731 C.2 1 noname 0.0614 12 N3 1.7328 0.1589 -0.6546 N.2 1 noname -0.2449 13 C8 -0.2027 -0.2853 0.7444 C.2 1 noname 0.0137 14 C9 1.2440 1.3468 -1.0975 C.2 1 noname 0.0193 15 C10 -1.0999 -1.0304 1.5952 C.2 1 noname 0.0828 16 C11 -0.6684 0.9914 0.3118 C.2 1 noname 0.0052 17 C12 0.0259 1.8585 -0.5819 C.2 1 noname -0.0245 18 N4 -2.1033 -0.4246 2.3327 N.2 1 noname -0.2171 19 N5 -0.9331 -2.3776 1.7592 N.2 1 noname -0.2385 20 C13 -0.4481 3.1673 -0.8860 C.2 1 noname -0.0363 21 C14 -2.8590 -1.1223 3.2356 C.2 1 noname 0.0964 22 C15 -1.6474 -3.1093 2.6751 C.2 1 noname 0.0687 23 C16 -1.7834 3.4238 -0.9061 C.2 1 noname -0.0473 24 C17 0.4985 4.3001 -1.0768 C.3 1 noname -0.0038 25 N6 -2.5859 -2.4494 3.4223 N.2 1 noname -0.2273 26 N7 -3.8416 -0.5204 3.9195 N.3 1 noname -0.0771 27 C18 -1.4146 -4.5404 2.8463 C.3 1 noname 0.0696 28 C19 -2.3492 4.7721 -0.9792 C.3 1 noname 0.0654 29 C20 -0.0177 5.5331 -0.2787 C.3 1 noname 0.0511 30 O2 -1.4610 5.7727 -0.3801 O.3 1 noname -0.3769 31 H1 3.7263 -3.6307 0.2291 H 1 noname 0.0672 32 H2 1.3213 -6.9457 4.8546 H 1 noname 0.0535 33 H3 0.9639 -6.0892 3.3358 H 1 noname 0.0535 34 H4 2.0871 -7.4701 3.3358 H 1 noname 0.0535 35 H5 1.3040 -1.6044 3.2329 H 1 noname 0.0857 36 H6 2.6761 -1.7376 -0.2088 H 1 noname 0.1358 37 H7 1.8195 1.8805 -1.8539 H 1 noname 0.0846 38 H8 -1.6309 1.3312 0.6942 H 1 noname 0.0638 39 H9 -2.4108 2.5335 -0.8629 H 1 noname 0.0603 40 H10 1.4402 3.9862 -0.6266 H 1 noname 0.0339 41 H11 0.4583 4.5523 -2.1364 H 1 noname 0.0339 42 H12 -3.7550 0.4523 4.1773 H 1 noname 0.1273 43 H13 -4.6688 -1.0394 4.1773 H 1 noname 0.1273 44 H14 -1.3760 -4.7776 3.9095 H 1 noname 0.0312 45 H15 -2.2254 -5.0990 2.3787 H 1 noname 0.0312 46 H16 -0.4685 -4.8132 2.3787 H 1 noname 0.0312 47 H17 -2.4148 5.0177 -2.0391 H 1 noname 0.0611 48 H18 -3.2504 4.7578 -0.3663 H 1 noname 0.0611 49 H19 0.1484 5.3167 0.7766 H 1 noname 0.0569 50 H20 0.4365 6.4140 -0.7324 H 1 noname 0.0569 @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 15 18 2 19 15 19 1 20 16 17 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 2 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 22 25 1 30 23 28 1 31 24 29 1 32 28 30 1 33 29 30 1 34 4 31 1 35 8 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 14 37 1 41 16 38 1 42 23 39 1 43 24 40 1 44 24 41 1 45 26 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 28 48 1 52 29 49 1 53 29 50 1 @SUBSTRUCTURE 1 noname 1