@MOLECULE 125458 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 7.8415 -1.4282 -1.7308 S 1 noname -0.0611 2 O1 8.7340 -0.1635 -2.0940 O.2 1 noname -0.1932 3 O2 8.6212 -2.3468 -0.6933 O.2 1 noname -0.1932 4 N1 6.3501 -0.8993 -1.0265 N.3 1 noname 0.0114 5 C1 7.4983 -2.3698 -3.2260 C.3 1 noname 0.0604 6 C2 6.6277 -0.2268 0.2877 C.3 1 noname 0.0407 7 C3 5.3329 -1.9889 -1.1370 C.3 1 noname 0.0290 8 C4 6.0905 -0.9843 1.5360 C.3 1 noname 0.1207 9 C5 4.2204 -1.8331 -0.0815 C.3 1 noname 0.0134 10 N2 4.7825 -1.6893 1.3128 N.3 1 noname -0.2854 11 C6 6.0090 0.0145 2.7045 C.3 1 noname 0.4050 12 C7 4.7548 -2.9669 2.0717 C.3 1 noname 0.0257 13 F1 5.5376 -0.6261 3.8212 F 1 noname -0.1692 14 F2 7.2570 0.5209 2.9607 F 1 noname -0.1692 15 F3 5.1598 1.0383 2.3722 F 1 noname -0.1692 16 C8 3.3886 -3.4712 2.2051 C.2 1 noname -0.0293 17 C9 3.0427 -4.6733 1.5594 C.2 1 noname 0.0174 18 C10 2.4283 -2.7250 2.9208 C.2 1 noname 0.0031 19 N3 1.7512 -5.0876 1.6366 N.2 1 noname -0.2455 20 C11 1.0723 -3.1292 2.9677 C.2 1 noname 0.0131 21 C12 0.7908 -4.3649 2.2952 C.2 1 noname 0.0633 22 C13 0.0953 -2.2858 3.5974 C.2 1 noname 0.0827 23 N4 -0.4652 -4.7972 2.0576 N.3 1 noname 0.0154 24 N5 -1.2219 -2.6648 3.6348 N.2 1 noname -0.2172 25 N6 0.4514 -1.0924 4.1863 N.2 1 noname -0.2386 26 C14 -1.1385 -4.3514 0.9669 C.2 1 noname 0.0044 27 C15 -2.1559 -1.9193 4.2895 C.2 1 noname 0.0964 28 C16 -0.4636 -0.3323 4.8502 C.2 1 noname 0.0686 29 C17 -2.4599 -4.8225 0.7431 C.2 1 noname 0.0025 30 C18 -0.5893 -3.4182 0.0216 C.2 1 noname 0.0228 31 N7 -1.7544 -0.7693 4.9040 N.2 1 noname -0.2274 32 N8 -3.4381 -2.3065 4.3288 N.3 1 noname -0.0771 33 C19 -0.0716 0.9206 5.4891 C.3 1 noname 0.0696 34 N9 -3.1402 -4.3656 -0.3606 N.2 1 noname -0.2146 35 C20 -1.3026 -2.9539 -1.1130 C.2 1 noname 0.0783 36 C21 -2.6208 -3.4720 -1.2712 C.2 1 noname 0.0787 37 F4 -0.7861 -2.1084 -1.9562 F 1 noname -0.1465 38 O3 -3.3688 -3.0827 -2.3254 O.3 1 noname -0.2346 39 C22 -3.1446 -3.9638 -3.4161 C.3 1 noname 0.0441 40 H1 7.5493 -3.4357 -3.0039 H 1 noname 0.0440 41 H2 6.5015 -2.1219 -3.5907 H 1 noname 0.0440 42 H3 8.2363 -2.1219 -3.9889 H 1 noname 0.0440 43 H4 7.7140 -0.2221 0.3767 H 1 noname 0.0464 44 H5 6.0805 0.7148 0.2423 H 1 noname 0.0464 45 H6 4.8645 -1.8592 -2.1126 H 1 noname 0.0458 46 H7 5.8623 -2.9131 -0.9051 H 1 noname 0.0458 47 H8 6.7604 -1.8105 1.7743 H 1 noname 0.0576 48 H9 3.7149 -0.8919 -0.2977 H 1 noname 0.0444 49 H10 3.6575 -2.7665 -0.0814 H 1 noname 0.0444 50 H11 5.2910 -3.7006 1.4699 H 1 noname 0.0481 51 H12 5.0934 -2.7386 3.0823 H 1 noname 0.0481 52 H13 3.7648 -5.2749 1.0075 H 1 noname 0.0843 53 H14 2.7391 -1.8218 3.4460 H 1 noname 0.0635 54 H15 -0.8993 -5.4512 2.6931 H 1 noname 0.1358 55 H16 -2.9484 -5.5296 1.4136 H 1 noname 0.0857 56 H17 0.4226 -3.0424 0.1732 H 1 noname 0.0672 57 H18 -4.1742 -1.6150 4.3436 H 1 noname 0.1273 58 H19 -3.6685 -3.2897 4.3436 H 1 noname 0.1273 59 H20 -0.1084 0.8032 6.5722 H 1 noname 0.0312 60 H21 0.9424 1.1813 5.1861 H 1 noname 0.0312 61 H22 -0.7563 1.7127 5.1861 H 1 noname 0.0312 62 H23 -3.2156 -4.9952 -3.0706 H 1 noname 0.0535 63 H24 -3.8948 -3.7864 -4.1867 H 1 noname 0.0535 64 H25 -2.1513 -3.7864 -3.8283 H 1 noname 0.0535 @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 8 6 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 10 1 12 10 12 1 13 11 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 20 22 1 23 20 21 1 24 21 23 1 25 22 24 2 26 22 25 1 27 23 26 1 28 24 27 1 29 25 28 2 30 26 29 2 31 26 30 1 32 27 31 2 33 27 32 1 34 28 33 1 35 28 31 1 36 29 34 1 37 30 35 2 38 34 36 2 39 35 37 1 40 35 36 1 41 36 38 1 42 38 39 1 43 5 40 1 44 5 41 1 45 5 42 1 46 6 43 1 47 6 44 1 48 7 45 1 49 7 46 1 50 8 47 1 51 9 48 1 52 9 49 1 53 12 50 1 54 12 51 1 55 17 52 1 56 18 53 1 57 23 54 1 58 29 55 1 59 30 56 1 60 32 57 1 61 32 58 1 62 33 59 1 63 33 60 1 64 33 61 1 65 39 62 1 66 39 63 1 67 39 64 1 @SUBSTRUCTURE 1 noname 1