@MOLECULE 71587769 47 50 1 SMALL USER_CHARGES @ATOM 1 S1 -1.0690 3.6420 -0.1651 S 1 noname -0.0848 2 F1 -1.1919 3.4761 4.8677 F 1 noname -0.1635 3 O1 -0.7510 4.7508 -1.2595 O.2 1 noname -0.2003 4 O2 -2.6227 3.3050 -0.1880 O.2 1 noname -0.2003 5 N1 -0.1251 -2.7119 -1.1041 N.3 1 noname -0.1204 6 N2 -0.7053 -5.1884 -2.3520 N.3 1 noname -0.3037 7 N3 1.2723 -0.0922 -1.0838 N.2 1 noname -0.2132 8 C1 0.4665 -2.8871 -2.4283 C.3 1 noname 0.0160 9 C2 -0.1645 -3.8704 -0.2239 C.3 1 noname 0.0160 10 C3 0.3118 -4.3235 -3.0414 C.3 1 noname 0.0112 11 C4 -1.0361 -4.9627 -0.9110 C.3 1 noname 0.0112 12 C5 -0.7446 -1.5188 -0.7602 C.2 1 noname 0.0176 13 C6 -0.0675 -0.2471 -0.7855 C.2 1 noname 0.0291 14 C7 -0.3694 -6.5960 -2.5602 C.3 1 noname -0.0132 15 C8 -0.8053 0.9479 -0.4740 C.2 1 noname 0.0620 16 C9 -2.1324 -1.5322 -0.3760 C.2 1 noname -0.0387 17 C10 -0.1631 2.2102 -0.5148 C.2 1 noname 0.0134 18 C11 -2.1688 0.8757 -0.1094 C.2 1 noname -0.0370 19 C12 -2.8437 -0.3617 -0.0446 C.2 1 noname -0.0501 20 C13 1.2091 2.3132 -0.8378 C.2 1 noname 0.0355 21 C14 1.9202 1.1216 -1.1182 C.2 1 noname -0.0059 22 C15 -0.6303 4.2341 1.4001 C.2 1 noname 0.0310 23 C16 -1.1024 3.5968 2.5416 C.2 1 noname 0.0606 24 C17 0.1943 5.3470 1.5162 C.2 1 noname 0.0081 25 C18 -0.7500 4.0725 3.7992 C.2 1 noname 0.0468 26 C19 0.5467 5.8227 2.7738 C.2 1 noname -0.0209 27 C20 0.0746 5.1855 3.9153 C.2 1 noname 0.0218 28 H1 -0.6174 -3.5891 0.7268 H 1 noname 0.0448 29 H2 0.8424 -4.2811 -0.1497 H 1 noname 0.0448 30 H3 0.0458 -2.1519 -3.1144 H 1 noname 0.0448 31 H4 1.5324 -2.6655 -2.3746 H 1 noname 0.0448 32 H5 -2.0896 -4.6991 -0.8171 H 1 noname 0.0443 33 H6 -0.9856 -5.9069 -0.3687 H 1 noname 0.0443 34 H7 0.0621 -4.2420 -4.0993 H 1 noname 0.0443 35 H8 1.2675 -4.8355 -2.9298 H 1 noname 0.0443 36 H9 -1.1071 -7.2234 -2.0600 H 1 noname 0.0394 37 H10 -0.3697 -6.8155 -3.6278 H 1 noname 0.0394 38 H11 0.6191 -6.7984 -2.1479 H 1 noname 0.0394 39 H12 -2.6212 -2.4267 -0.3424 H 1 noname 0.0640 40 H13 -2.6742 1.7339 0.1109 H 1 noname 0.0630 41 H14 -3.8234 -0.4079 0.2356 H 1 noname 0.0623 42 H15 1.6738 3.2207 -0.8681 H 1 noname 0.0655 43 H16 2.9137 1.1627 -1.3458 H 1 noname 0.0839 44 H17 -1.7075 2.7801 2.4565 H 1 noname 0.0669 45 H18 0.5407 5.8146 0.6785 H 1 noname 0.0639 46 H19 1.1518 6.6394 2.8590 H 1 noname 0.0624 47 H20 0.3332 5.5346 4.8382 H 1 noname 0.0653 @BOND 1 1 3 2 2 1 4 2 3 1 17 1 4 1 22 1 5 2 25 1 6 5 8 1 7 5 9 1 8 5 12 1 9 6 10 1 10 6 11 1 11 6 14 1 12 7 13 2 13 7 21 1 14 8 10 1 15 8 30 1 16 8 31 1 17 9 11 1 18 9 28 1 19 9 29 1 20 10 34 1 21 10 35 1 22 11 32 1 23 11 33 1 24 12 13 1 25 12 16 2 26 13 15 1 27 14 36 1 28 14 37 1 29 14 38 1 30 15 17 2 31 15 18 1 32 16 19 1 33 16 39 1 34 17 20 1 35 18 19 2 36 18 40 1 37 19 41 1 38 20 21 2 39 20 42 1 40 21 43 1 41 22 23 1 42 22 24 2 43 23 25 2 44 23 44 1 45 24 26 1 46 24 45 1 47 25 27 1 48 26 27 2 49 26 46 1 50 27 47 1 @SUBSTRUCTURE 1 noname 1