@MOLECULE 125443 46 49 1 SMALL USER_CHARGES @ATOM 1 F1 5.4859 -4.9561 0.0319 F 1 noname -0.1465 2 C1 4.3394 -4.4076 0.3100 C.2 1 noname 0.0783 3 C2 3.3059 -5.1131 0.9953 C.2 1 noname 0.0787 4 C3 4.0324 -3.0553 -0.0523 C.2 1 noname 0.0228 5 O1 3.5173 -6.3927 1.3700 O.3 1 noname -0.2346 6 N1 2.0990 -4.5193 1.2828 N.2 1 noname -0.2146 7 C4 2.7623 -2.4362 0.2503 C.2 1 noname 0.0044 8 C5 3.1034 -7.2653 0.3290 C.3 1 noname 0.0441 9 C6 1.8131 -3.2336 0.9385 C.2 1 noname 0.0025 10 N2 2.4971 -1.1487 -0.1124 N.3 1 noname 0.0154 11 C7 1.5404 -0.1145 -0.1260 C.2 1 noname 0.0637 12 N3 2.2080 0.9100 -0.7474 N.2 1 noname -0.2440 13 C8 0.1644 0.1239 0.3030 C.2 1 noname 0.0147 14 C9 1.6804 2.1374 -1.0086 C.2 1 noname 0.0223 15 C10 -0.8163 -0.7058 0.9579 C.2 1 noname 0.0827 16 C11 -0.3444 1.4354 0.0118 C.2 1 noname 0.0079 17 C12 0.3528 2.4653 -0.6594 C.2 1 noname -0.0222 18 N4 -2.0645 -0.2002 1.2569 N.2 1 noname -0.2171 19 N5 -0.5742 -2.0001 1.2953 N.2 1 noname -0.2385 20 C13 -0.1911 3.8304 -0.9555 C.3 1 noname 0.0915 21 C14 -3.0169 -0.9502 1.8572 C.2 1 noname 0.0964 22 C15 -1.5115 -2.7777 1.9021 C.2 1 noname 0.0686 23 O2 0.7896 4.8454 -1.1121 O.3 1 noname -0.3850 24 C16 -0.8273 3.9780 -2.3553 C.3 1 noname -0.0168 25 C17 -1.7124 4.0637 -1.1153 C.3 1 noname -0.0168 26 N6 -2.7193 -2.2260 2.1672 N.2 1 noname -0.2273 27 N7 -4.2232 -0.4374 2.1356 N.3 1 noname -0.0771 28 C18 -1.2237 -4.1645 2.2565 C.3 1 noname 0.0696 29 H1 4.7925 -2.4766 -0.5770 H 1 noname 0.0672 30 H2 3.2309 -8.2993 0.6495 H 1 noname 0.0535 31 H3 2.0539 -7.0832 0.0980 H 1 noname 0.0535 32 H4 3.7079 -7.0832 -0.5595 H 1 noname 0.0535 33 H5 0.8317 -2.8458 1.2117 H 1 noname 0.0857 34 H6 3.3539 -0.8348 -0.5452 H 1 noname 0.1358 35 H7 2.3264 2.8638 -1.5015 H 1 noname 0.0843 36 H8 -1.3592 1.6723 0.3315 H 1 noname 0.0635 37 H9 1.0800 5.1458 -0.2478 H 1 noname 0.2113 38 H10 -0.6368 4.9237 -2.8627 H 1 noname 0.0300 39 H11 -0.9156 3.0577 -2.9327 H 1 noname 0.0300 40 H12 -2.3454 3.1962 -0.9287 H 1 noname 0.0300 41 H13 -2.0667 5.0621 -0.8587 H 1 noname 0.0300 42 H14 -4.3356 0.5609 2.2405 H 1 noname 0.1273 43 H15 -5.0200 -1.0491 2.2405 H 1 noname 0.1273 44 H16 -1.2028 -4.2654 3.3416 H 1 noname 0.0312 45 H17 -1.9982 -4.8125 1.8462 H 1 noname 0.0312 46 H18 -0.2554 -4.4509 1.8462 H 1 noname 0.0312 @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 1 25 20 24 1 26 20 25 1 27 21 26 2 28 21 27 1 29 22 28 1 30 22 26 1 31 24 25 1 32 4 29 1 33 8 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 14 35 1 39 16 36 1 40 23 37 1 41 24 38 1 42 24 39 1 43 25 40 1 44 25 41 1 45 27 42 1 46 27 43 1 47 28 44 1 48 28 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1