@MOLECULE 172295 57 60 1 SMALL USER_CHARGES @ATOM 1 F1 2.9672 2.4026 -0.8198 F 1 noname -0.1570 2 C1 2.1225 1.6955 -0.1276 C.2 1 noname 0.0637 3 C2 1.2781 2.3009 0.8531 C.2 1 noname 0.0392 4 C3 2.0063 0.3004 -0.3177 C.2 1 noname 0.0195 5 C4 1.3759 3.7490 1.0799 C.2 1 noname 0.0305 6 C5 0.3652 1.5718 1.6672 C.2 1 noname -0.0003 7 C6 1.0863 -0.5094 0.4754 C.2 1 noname -0.0105 8 O1 1.6570 4.1902 2.2152 O.2 1 noname -0.2915 9 N1 1.1365 4.6943 -0.0587 N.3 1 noname -0.0652 10 C7 0.2873 0.1695 1.4630 C.2 1 noname -0.0350 11 C8 0.9681 -1.9735 0.3129 C.2 1 noname -0.0056 12 C9 1.5346 6.0384 0.3811 C.3 1 noname 0.0061 13 C10 1.9819 4.5786 -1.2733 C.3 1 noname 0.0061 14 C11 0.1370 -2.8545 1.1356 C.2 1 noname 0.0128 15 C12 1.7512 -2.5729 -0.7399 C.2 1 noname -0.0214 16 C13 3.0472 6.2098 0.1235 C.3 1 noname -0.0387 17 C14 3.3392 5.2555 -1.0344 C.3 1 noname -0.0387 18 C15 -0.6661 -2.5639 2.1548 C.1 1 noname -0.0197 19 C16 0.1307 -4.2440 0.8820 C.2 1 noname 0.0203 20 C17 1.7130 -3.9677 -0.9527 C.2 1 noname -0.0096 21 C18 -1.4081 -2.3599 3.0854 C.1 1 noname -0.0299 22 N2 0.9109 -4.7206 -0.1356 N.2 1 noname -0.2600 23 C19 -0.6872 -5.1482 1.6852 C.3 1 noname 0.0381 24 C20 -2.2212 -2.1179 4.1082 C.2 1 noname -0.0346 25 C21 -2.4808 -0.7693 4.5053 C.2 1 noname 0.0150 26 C22 -2.8510 -3.1828 4.8329 C.2 1 noname -0.0275 27 N3 -3.3325 -0.5695 5.5754 N.2 1 noname -0.2728 28 C23 -1.8683 0.3564 3.8057 C.3 1 noname 0.0442 29 C24 -3.7268 -2.9529 5.9345 C.2 1 noname -0.0435 30 C25 -3.9426 -1.5882 6.2779 C.2 1 noname 0.0144 31 C26 -2.9636 1.2513 3.2224 C.3 1 noname -0.0597 32 N4 -4.7529 -1.2876 7.3019 N.3 1 noname -0.1209 33 H1 2.6327 -0.1558 -1.0842 H 1 noname 0.0660 34 H2 -0.2501 2.0680 2.4177 H 1 noname 0.0631 35 H3 -0.4051 -0.4017 2.0815 H 1 noname 0.0629 36 H4 1.0048 6.7381 -0.2653 H 1 noname 0.0435 37 H5 1.3748 6.0643 1.4590 H 1 noname 0.0435 38 H6 2.1710 3.5138 -1.4090 H 1 noname 0.0435 39 H7 1.4707 5.1449 -2.0518 H 1 noname 0.0435 40 H8 2.3820 -1.9617 -1.3854 H 1 noname 0.0645 41 H9 3.2161 7.2260 -0.2327 H 1 noname 0.0280 42 H10 3.5826 5.8432 0.9993 H 1 noname 0.0280 43 H11 4.0396 4.4988 -0.6808 H 1 noname 0.0280 44 H12 3.5808 5.8536 -1.9130 H 1 noname 0.0280 45 H13 2.2937 -4.4557 -1.7355 H 1 noname 0.0839 46 H14 -0.5115 -4.9540 2.7432 H 1 noname 0.0296 47 H15 -1.7404 -4.9858 1.4559 H 1 noname 0.0296 48 H16 -0.4204 -6.1799 1.4559 H 1 noname 0.0296 49 H17 -2.6554 -4.2123 4.5331 H 1 noname 0.0637 50 H18 -1.3431 0.9327 4.5673 H 1 noname 0.0329 51 H19 -1.3158 -0.0744 2.9707 H 1 noname 0.0329 52 H20 -4.2013 -3.7688 6.4797 H 1 noname 0.0656 53 H21 -3.5271 1.7118 4.0339 H 1 noname 0.0234 54 H22 -2.5089 2.0291 2.6088 H 1 noname 0.0234 55 H23 -3.6351 0.6507 2.6088 H 1 noname 0.0234 56 H24 -4.3723 -1.1744 8.2306 H 1 noname 0.1257 57 H25 -5.7442 -1.1744 7.1451 H 1 noname 0.1257 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 17 1 22 18 21 3 23 19 22 2 24 19 23 1 25 20 22 1 26 21 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 25 28 1 31 26 29 2 32 27 30 2 33 28 31 1 34 29 30 1 35 30 32 1 36 4 33 1 37 6 34 1 38 10 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 20 45 1 49 23 46 1 50 23 47 1 51 23 48 1 52 26 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 31 53 1 57 31 54 1 58 31 55 1 59 32 56 1 60 32 57 1 @SUBSTRUCTURE 1 noname 1