@MOLECULE 50396818 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 7.3769 -0.3317 0.2292 S 1 noname -0.0613 2 O1 6.9610 -1.8660 0.2613 O.2 1 noname -0.1932 3 O2 8.3061 -0.0607 -1.0323 O.2 1 noname -0.1932 4 N1 5.9541 0.6499 0.1196 N.3 1 noname 0.0110 5 C1 8.2743 0.0784 1.7346 C.3 1 noname 0.0604 6 C2 5.3208 0.7687 1.4793 C.3 1 noname 0.0290 7 C3 5.1623 0.2487 -1.0871 C.3 1 noname 0.0290 8 C4 3.9414 0.0666 1.5989 C.3 1 noname 0.0133 9 C5 3.6805 0.6407 -0.9397 C.3 1 noname 0.0133 10 N2 3.0935 0.1738 0.3707 N.3 1 noname -0.2914 11 C6 2.3033 -1.0696 0.2458 C.3 1 noname 0.0422 12 C7 1.1952 -0.9042 -0.7083 C.2 1 noname -0.0270 13 C8 1.7433 -1.4577 1.6157 C.3 1 noname -0.0426 14 C9 3.2704 -2.1244 -0.2955 C.3 1 noname -0.0426 15 C10 1.2050 -1.6259 -1.9134 C.2 1 noname 0.0190 16 C11 0.1454 -0.0129 -0.4042 C.2 1 noname 0.0047 17 N3 0.1874 -1.4140 -2.7932 N.2 1 noname -0.2450 18 C12 -0.8839 0.2605 -1.3297 C.2 1 noname 0.0136 19 C13 -0.8161 -0.5063 -2.5500 C.2 1 noname 0.0634 20 C14 -1.8483 1.2944 -1.0657 C.2 1 noname 0.0827 21 N4 -1.5413 -0.1858 -3.6478 N.3 1 noname 0.0154 22 N5 -2.8256 1.5980 -1.9756 N.2 1 noname -0.2171 23 N6 -1.8106 2.0105 0.1131 N.2 1 noname -0.2385 24 C15 -1.1368 0.7876 -4.5354 C.2 1 noname 0.0044 25 C16 -3.7975 2.5190 -1.7022 C.2 1 noname 0.0964 26 C17 -2.7693 2.9287 0.4141 C.2 1 noname 0.0686 27 C18 -1.9606 1.0556 -5.6567 C.2 1 noname 0.0025 28 C19 0.0673 1.5600 -4.3984 C.2 1 noname 0.0228 29 N7 -3.7635 3.1527 -0.4960 N.2 1 noname -0.2274 30 N8 -4.7580 2.7916 -2.5959 N.3 1 noname -0.0771 31 C20 -2.7360 3.6569 1.6791 C.3 1 noname 0.0696 32 N9 -1.5666 2.0297 -6.5472 N.2 1 noname -0.2146 33 C21 0.4605 2.5605 -5.3216 C.2 1 noname 0.0783 34 C22 -0.4088 2.7746 -6.4197 C.2 1 noname 0.0787 35 F1 1.5572 3.2435 -5.1695 F 1 noname -0.1465 36 O3 -0.1053 3.7095 -7.3451 O.3 1 noname -0.2346 37 C23 0.6698 3.1189 -8.3780 C.3 1 noname 0.0441 38 H1 8.5753 -0.8394 2.2396 H 1 noname 0.0440 39 H2 9.1599 0.6615 1.4823 H 1 noname 0.0440 40 H3 7.6310 0.6615 2.3937 H 1 noname 0.0440 41 H4 5.9941 0.2410 2.1549 H 1 noname 0.0458 42 H5 5.1364 1.8343 1.6162 H 1 noname 0.0458 43 H6 5.5635 0.8332 -1.9151 H 1 noname 0.0458 44 H7 5.1999 -0.8402 -1.1201 H 1 noname 0.0458 45 H8 4.1449 -0.9984 1.7107 H 1 noname 0.0444 46 H9 3.3887 0.6000 2.3723 H 1 noname 0.0444 47 H10 3.6492 1.7298 -0.9080 H 1 noname 0.0444 48 H11 3.1381 0.1023 -1.7168 H 1 noname 0.0444 49 H12 1.7089 -2.5439 1.6997 H 1 noname 0.0252 50 H13 2.3847 -1.0528 2.3985 H 1 noname 0.0252 51 H14 0.7372 -1.0528 1.7249 H 1 noname 0.0252 52 H15 3.7457 -2.6429 0.5372 H 1 noname 0.0252 53 H16 2.7211 -2.8423 -0.9046 H 1 noname 0.0252 54 H17 4.0332 -1.6395 -0.9046 H 1 noname 0.0252 55 H18 1.9905 -2.3396 -2.1620 H 1 noname 0.0843 56 H19 0.1293 0.4765 0.5696 H 1 noname 0.0635 57 H20 -2.4046 -0.6847 -3.8085 H 1 noname 0.1358 58 H21 -2.8911 0.5159 -5.8331 H 1 noname 0.0857 59 H22 0.7200 1.3764 -3.5449 H 1 noname 0.0672 60 H23 -4.8812 3.7358 -2.9327 H 1 noname 0.1273 61 H24 -5.3589 2.0529 -2.9327 H 1 noname 0.1273 62 H25 -2.7143 2.9474 2.5063 H 1 noname 0.0312 63 H26 -1.8448 4.2835 1.7143 H 1 noname 0.0312 64 H27 -3.6242 4.2835 1.7611 H 1 noname 0.0312 65 H28 0.6116 2.0333 -8.3005 H 1 noname 0.0535 66 H29 0.2846 3.4351 -9.3474 H 1 noname 0.0535 67 H30 1.7082 3.4351 -8.2790 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 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 20 1 21 18 19 1 22 19 21 1 23 20 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 2 31 25 30 1 32 26 31 1 33 26 29 1 34 27 32 1 35 28 33 2 36 32 34 2 37 33 35 1 38 33 34 1 39 34 36 1 40 36 37 1 41 5 38 1 42 5 39 1 43 5 40 1 44 6 41 1 45 6 42 1 46 7 43 1 47 7 44 1 48 8 45 1 49 8 46 1 50 9 47 1 51 9 48 1 52 13 49 1 53 13 50 1 54 13 51 1 55 14 52 1 56 14 53 1 57 14 54 1 58 15 55 1 59 16 56 1 60 21 57 1 61 27 58 1 62 28 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 37 65 1 69 37 66 1 70 37 67 1 @SUBSTRUCTURE 1 noname 1