@MOLECULE 50396814 60 63 1 SMALL USER_CHARGES @ATOM 1 S1 -5.6086 5.6476 3.3742 S 1 noname -0.0613 2 O1 -4.6121 6.5455 2.5204 O.2 1 noname -0.1932 3 O2 -5.6076 4.1640 2.8022 O.2 1 noname -0.1932 4 N1 -5.0957 5.6290 5.0284 N.3 1 noname 0.0110 5 C1 -7.2709 6.3300 3.2691 C.3 1 noname 0.0604 6 C2 -5.5358 6.8991 5.7043 C.3 1 noname 0.0290 7 C3 -3.6809 5.1427 5.1070 C.3 1 noname 0.0290 8 C4 -4.3676 7.8357 6.1146 C.3 1 noname 0.0128 9 C5 -2.9936 5.6278 6.3968 C.3 1 noname 0.0128 10 N2 -3.1507 7.1152 6.6033 N.3 1 noname -0.2963 11 C6 -1.9602 7.8900 6.1930 C.3 1 noname 0.0251 12 C7 -0.7623 7.4589 6.9311 C.2 1 noname -0.0293 13 C8 0.2857 6.8263 6.2421 C.2 1 noname 0.0174 14 C9 -0.6898 7.6757 8.3227 C.2 1 noname 0.0031 15 N3 1.3587 6.3993 6.9638 N.2 1 noname -0.2455 16 C10 0.3878 7.1877 9.0919 C.2 1 noname 0.0131 17 C11 1.4287 6.5424 8.3293 C.2 1 noname 0.0633 18 C12 0.3589 7.2740 10.5274 C.2 1 noname 0.0827 19 N4 2.3862 5.7813 8.9105 N.3 1 noname 0.0159 20 N5 1.3788 6.7650 11.2864 N.2 1 noname -0.2172 21 N6 -0.7019 7.8706 11.1775 N.2 1 noname -0.2386 22 C13 2.1691 4.4638 9.2515 C.2 1 noname 0.0061 23 C14 1.4041 6.9145 12.6445 C.2 1 noname 0.0964 24 C15 -0.6999 8.0384 12.5283 C.2 1 noname 0.0686 25 C16 3.2300 3.7450 9.8562 C.2 1 noname 0.0082 26 C17 0.9309 3.7654 9.0411 C.2 1 noname -0.0265 27 N7 0.3697 7.5729 13.2397 N.2 1 noname -0.2274 28 N8 2.4186 6.4268 13.3716 N.3 1 noname -0.0771 29 C18 -1.8141 8.7001 13.2009 C.3 1 noname 0.0696 30 N9 3.0210 2.4289 10.2043 N.2 1 noname -0.2226 31 C19 0.7289 2.4109 9.4051 C.2 1 noname 0.0069 32 C20 1.8318 1.7528 10.0030 C.2 1 noname 0.0224 33 C21 1.7123 0.3552 10.4083 C.3 1 noname 0.4330 34 F1 2.6406 -0.3967 9.7356 F 1 noname -0.1645 35 F2 1.9305 0.2505 11.7578 F 1 noname -0.1645 36 F3 0.4536 -0.1004 10.1121 F 1 noname -0.1645 37 H1 -7.6619 6.4906 4.2738 H 1 noname 0.0440 38 H2 -7.2407 7.2797 2.7350 H 1 noname 0.0440 39 H3 -7.9167 5.6331 2.7350 H 1 noname 0.0440 40 H4 -6.1122 7.4378 4.9522 H 1 noname 0.0458 41 H5 -6.0130 6.5789 6.6305 H 1 noname 0.0458 42 H6 -3.7419 4.0563 5.1703 H 1 noname 0.0458 43 H7 -3.1575 5.6116 4.2738 H 1 noname 0.0458 44 H8 -4.0483 8.3479 5.2069 H 1 noname 0.0444 45 H9 -4.7189 8.4117 6.9706 H 1 noname 0.0444 46 H10 -3.5204 5.1554 7.2259 H 1 noname 0.0444 47 H11 -1.9254 5.4577 6.2621 H 1 noname 0.0444 48 H12 -1.7787 7.6468 5.1461 H 1 noname 0.0481 49 H13 -2.1465 8.9226 6.4881 H 1 noname 0.0481 50 H14 0.2665 6.6690 5.1637 H 1 noname 0.0843 51 H15 -1.4857 8.2338 8.8157 H 1 noname 0.0635 52 H16 3.2838 6.2064 9.0941 H 1 noname 0.1358 53 H17 4.2002 4.2015 10.0523 H 1 noname 0.0856 54 H18 0.0969 4.2934 8.5788 H 1 noname 0.0640 55 H19 2.4220 5.4547 13.6456 H 1 noname 0.1273 56 H20 3.1799 7.0314 13.6456 H 1 noname 0.1273 57 H21 -1.6843 8.6231 14.2804 H 1 noname 0.0312 58 H22 -1.8404 9.7509 12.9122 H 1 noname 0.0312 59 H23 -2.7493 8.2205 12.9122 H 1 noname 0.0312 60 H24 -0.2210 1.9042 9.2348 H 1 noname 0.0645 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 33 35 1 39 33 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 7 42 1 46 7 43 1 47 8 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 11 48 1 52 11 49 1 53 13 50 1 54 14 51 1 55 19 52 1 56 25 53 1 57 26 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 29 59 1 63 31 60 1 @SUBSTRUCTURE 1 noname 1