@MOLECULE 119058011 45 46 1 SMALL USER_CHARGES @ATOM 1 S1 4.3905 -1.6461 -2.9111 S 1 noname -0.0318 2 F1 -2.5426 0.2039 -2.6977 F 1 noname -0.1660 3 F2 -2.1396 2.3532 -2.3917 F 1 noname -0.1660 4 F3 -2.2498 0.9810 -0.6560 F 1 noname -0.1660 5 O1 4.3578 1.6895 -0.8921 O.3 1 noname -0.2618 6 O2 5.9311 -1.2874 -3.2332 O.2 1 noname -0.1887 7 O3 3.8789 -2.6417 -4.0687 O.2 1 noname -0.1887 8 N1 2.8499 0.1535 -0.2180 N.2 1 noname -0.1923 9 N2 3.5763 -0.1401 -3.0708 N.3 1 noname 0.1183 10 N3 1.5172 0.5829 -3.6326 N.2 1 noname -0.2227 11 C1 4.9239 0.5248 1.1210 C.3 1 noname 0.0234 12 C2 6.4395 0.7748 0.7674 C.3 1 noname -0.0428 13 C3 4.8012 -0.7377 2.0565 C.3 1 noname -0.0428 14 C4 5.7025 -1.9608 1.6808 C.3 1 noname -0.0526 15 C5 7.1459 -0.4486 0.1275 C.3 1 noname -0.0526 16 C6 7.1310 -1.5841 1.1759 C.3 1 noname -0.0532 17 C7 3.9985 0.7392 -0.0274 C.2 1 noname 0.0358 18 C8 1.9715 0.2786 -1.2651 C.2 1 noname 0.0520 19 C9 2.3682 0.2367 -2.6320 C.2 1 noname 0.0764 20 C10 0.5858 0.5270 -1.0350 C.2 1 noname 0.0345 21 C11 -0.3262 0.8311 -2.0999 C.2 1 noname 0.0177 22 C12 0.2144 0.8556 -3.4060 C.2 1 noname 0.0335 23 C13 -1.8013 1.0947 -1.9486 C.3 1 noname 0.4176 24 C14 4.3409 -2.5003 -1.2692 C.3 1 noname 0.0690 25 C15 2.9958 -3.0707 -0.8160 C.3 1 noname -0.0476 26 H1 4.6855 1.4035 1.7203 H 1 noname 0.0390 27 H2 6.5200 1.6317 0.0986 H 1 noname 0.0274 28 H3 6.9468 0.9582 1.7146 H 1 noname 0.0274 29 H4 3.7595 -1.0550 2.1039 H 1 noname 0.0274 30 H5 5.1516 -0.4088 3.0349 H 1 noname 0.0274 31 H6 6.5943 -0.7644 -0.7580 H 1 noname 0.0267 32 H7 8.1798 -0.2250 -0.1352 H 1 noname 0.0267 33 H8 5.1984 -2.5656 0.9270 H 1 noname 0.0267 34 H9 5.7860 -2.6264 2.5399 H 1 noname 0.0267 35 H10 7.6145 -2.4684 0.7606 H 1 noname 0.0266 36 H11 7.6983 -1.2165 2.0309 H 1 noname 0.0266 37 H12 0.2341 0.5423 -0.0691 H 1 noname 0.0653 38 H13 3.7208 0.2126 -3.9628 H 1 noname 0.1519 39 H14 -0.3634 1.0854 -4.2108 H 1 noname 0.0846 40 H15 4.7300 -1.8326 -0.5004 H 1 noname 0.0474 41 H16 5.0300 -3.3423 -1.3352 H 1 noname 0.0474 42 H17 3.1112 -3.5420 0.1601 H 1 noname 0.0243 43 H18 2.2645 -2.2653 -0.7463 H 1 noname 0.0243 44 H19 2.6530 -3.8111 -1.5387 H 1 noname 0.0243 45 H20 4.4832 2.5357 -0.4140 H 1 noname 0.2195 @BOND 1 1 6 2 2 1 7 2 3 1 9 1 4 1 24 1 5 2 23 1 6 3 23 1 7 4 23 1 8 5 17 1 9 5 45 1 10 8 17 2 11 8 18 1 12 9 19 1 13 9 38 1 14 10 19 1 15 10 22 2 16 11 12 1 17 11 13 1 18 11 17 1 19 11 26 1 20 12 15 1 21 12 27 1 22 12 28 1 23 13 14 1 24 13 29 1 25 13 30 1 26 14 16 1 27 14 33 1 28 14 34 1 29 15 16 1 30 15 31 1 31 15 32 1 32 16 35 1 33 16 36 1 34 18 19 2 35 18 20 1 36 20 21 2 37 20 37 1 38 21 22 1 39 21 23 1 40 22 39 1 41 24 25 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 @SUBSTRUCTURE 1 noname 1