@MOLECULE 50300091 58 63 1 SMALL USER_CHARGES @ATOM 1 F1 5.4152 6.8778 3.4907 F 1 noname -0.1691 2 C1 4.9294 5.9040 2.6569 C.3 1 noname 0.4059 3 F2 5.8796 4.9300 2.4893 F 1 noname -0.1691 4 F3 4.6213 6.4560 1.4403 F 1 noname -0.1691 5 C2 3.6706 5.2881 3.2710 C.3 1 noname 0.0427 6 N1 3.1710 4.2866 2.4135 N.3 1 noname 0.0499 7 N2 2.7787 4.4447 1.1848 N.2 1 noname -0.2868 8 C3 3.0108 2.9970 2.7080 C.2 1 noname 0.1134 9 C4 2.3234 3.3029 0.6379 C.2 1 noname 0.0339 10 N3 3.3802 2.3138 3.8150 N.2 1 noname -0.2419 11 C5 2.4313 2.3484 1.6386 C.2 1 noname -0.0157 12 C6 3.1918 0.9626 3.8841 C.2 1 noname 0.0748 13 C7 2.1041 0.9934 1.7227 C.2 1 noname 0.0580 14 N4 2.5258 0.3520 2.8467 N.2 1 noname -0.2575 15 C8 3.6910 0.2131 4.9827 C.2 1 noname -0.0180 16 N5 1.4226 0.2902 0.7913 N.3 1 noname -0.0844 17 C9 3.4573 -1.1957 4.9528 C.2 1 noname -0.0118 18 C10 4.4077 0.8731 6.0401 C.2 1 noname -0.0118 19 C11 0.0548 0.5044 0.4398 C.3 1 noname 0.0419 20 C12 1.9393 -0.8606 0.1281 C.3 1 noname 0.0314 21 C13 3.9591 -1.9605 6.0098 C.2 1 noname -0.0218 22 C14 4.9036 0.1188 7.1183 C.2 1 noname -0.0218 23 C15 -0.0966 1.0367 -0.9964 C.3 1 noname 0.0632 24 C16 -0.4557 -0.9113 0.2743 C.3 1 noname -0.0071 25 C17 0.6745 -1.1182 -0.7290 C.3 1 noname 0.0724 26 C18 4.6675 -1.2806 7.0807 C.2 1 noname -0.0033 27 O1 0.4562 -0.0852 -1.7238 O.3 1 noname -0.3750 28 N6 5.1771 -1.8836 8.1793 N.3 1 noname -0.1234 29 C19 4.5408 -3.0402 8.6316 C.2 1 noname 0.1210 30 O2 3.4861 -3.3894 8.0587 O.2 1 noname -0.2543 31 N7 5.0058 -3.8321 9.6821 N.3 1 noname -0.1180 32 C20 4.2875 -4.9406 10.0000 C.2 1 noname 0.0128 33 C21 4.8124 -5.6640 11.1084 C.2 1 noname 0.0221 34 C22 3.0888 -5.4537 9.3646 C.2 1 noname -0.0159 35 N8 4.1293 -6.7886 11.4763 N.2 1 noname -0.2473 36 C23 2.3905 -6.6185 9.7545 C.2 1 noname -0.0194 37 C24 2.9937 -7.2666 10.8680 C.2 1 noname -0.0041 38 H1 3.9579 4.7683 4.1850 H 1 noname 0.0585 39 H2 2.8967 6.0551 3.3005 H 1 noname 0.0585 40 H3 1.9531 3.1796 -0.3799 H 1 noname 0.0865 41 H4 2.9088 -1.6758 4.1423 H 1 noname 0.0630 42 H5 4.5757 1.9499 6.0243 H 1 noname 0.0630 43 H6 -0.3709 1.1663 1.1939 H 1 noname 0.0496 44 H7 2.7744 -0.5533 -0.5014 H 1 noname 0.0462 45 H8 2.0739 -1.6541 0.8631 H 1 noname 0.0462 46 H9 3.8049 -3.0395 5.9994 H 1 noname 0.0639 47 H10 5.4419 0.5931 7.9389 H 1 noname 0.0639 48 H11 -1.1539 1.1147 -1.2497 H 1 noname 0.0583 49 H12 0.5634 1.8916 -1.1429 H 1 noname 0.0583 50 H13 -0.2943 -1.4964 1.1796 H 1 noname 0.0310 51 H14 -1.4288 -0.9240 -0.2166 H 1 noname 0.0310 52 H15 0.7272 -2.0608 -1.2738 H 1 noname 0.0617 53 H16 5.9881 -1.4920 8.6365 H 1 noname 0.1385 54 H17 5.8431 -3.6080 10.2006 H 1 noname 0.1385 55 H18 5.7065 -5.3670 11.6566 H 1 noname 0.0856 56 H19 2.6737 -4.9131 8.5140 H 1 noname 0.0640 57 H20 1.4905 -6.9758 9.2540 H 1 noname 0.0639 58 H21 2.5619 -8.1797 11.2778 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 14 1 18 15 17 2 19 15 18 1 20 19 16 1 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 19 24 1 26 25 20 1 27 21 26 2 28 22 26 1 29 23 27 1 30 24 25 1 31 25 27 1 32 26 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 32 33 2 38 32 34 1 39 33 35 1 40 34 36 2 41 35 37 2 42 36 37 1 43 5 38 1 44 5 39 1 45 9 40 1 46 17 41 1 47 18 42 1 48 19 43 1 49 20 44 1 50 20 45 1 51 21 46 1 52 22 47 1 53 23 48 1 54 23 49 1 55 24 50 1 56 24 51 1 57 25 52 1 58 28 53 1 59 31 54 1 60 33 55 1 61 34 56 1 62 36 57 1 63 37 58 1 @SUBSTRUCTURE 1 noname 1