@MOLECULE 125450 65 68 1 SMALL USER_CHARGES @ATOM 1 S1 5.4855 -4.8978 1.3628 S 1 noname -0.0613 2 O1 5.6291 -5.6097 -0.0517 O.2 1 noname -0.1932 3 O2 6.9020 -4.8616 2.0841 O.2 1 noname -0.1932 4 N1 4.9100 -3.2796 1.1390 N.3 1 noname 0.0110 5 C1 4.3174 -5.8147 2.3801 C.3 1 noname 0.0604 6 C2 5.7529 -2.5888 0.1227 C.3 1 noname 0.0290 7 C3 3.4632 -3.3110 0.7943 C.3 1 noname 0.0290 8 C4 5.2894 -1.1175 -0.0492 C.3 1 noname 0.0130 9 C5 2.9486 -1.8500 0.7774 C.3 1 noname 0.0130 10 N2 3.7869 -0.9775 -0.1300 N.3 1 noname -0.2938 11 C6 3.3280 0.4571 -0.2358 C.3 1 noname 0.0337 12 C7 1.8847 0.5482 -0.6910 C.2 1 noname -0.0325 13 C8 3.7522 1.3615 0.9919 C.3 1 noname -0.0453 14 C9 1.4580 0.0249 -1.9371 C.2 1 noname 0.0095 15 C10 0.8700 1.0923 0.1329 C.2 1 noname -0.0103 16 N3 0.1263 0.0686 -2.2492 N.2 1 noname -0.2489 17 C11 -0.5228 1.1800 -0.1338 C.2 1 noname 0.0033 18 C12 -0.8915 0.5966 -1.4544 C.2 1 noname 0.0506 19 C13 -1.2647 1.8390 0.9899 C.2 1 noname 0.0271 20 N4 -2.0724 0.3847 -2.2584 N.3 1 noname 0.0132 21 N5 -2.6065 1.9715 0.8154 N.2 1 noname -0.2618 22 C14 -0.7581 2.3703 2.2522 C.2 1 noname -0.0088 23 C15 -3.4609 0.5984 -2.3113 C.2 1 noname 0.0043 24 C16 -3.5450 2.5345 1.6439 C.2 1 noname 0.0544 25 C17 -1.7090 2.9616 3.1364 C.2 1 noname 0.0386 26 C18 -4.3230 0.2029 -3.3997 C.2 1 noname 0.0024 27 C19 -4.1237 1.2472 -1.2525 C.2 1 noname 0.0227 28 N6 -3.0410 3.0237 2.8080 N.2 1 noname -0.2517 29 C20 -4.9633 2.6022 1.3041 C.3 1 noname 0.0669 30 N7 -1.2952 3.4649 4.3074 N.3 1 noname -0.1161 31 N8 -5.6864 0.4818 -3.3074 N.2 1 noname -0.2146 32 C21 -5.5096 1.5327 -1.1470 C.2 1 noname 0.0783 33 C22 -6.2972 1.1155 -2.2438 C.2 1 noname 0.0786 34 F1 -6.0194 2.1361 -0.1133 F 1 noname -0.1465 35 O3 -7.6294 1.3339 -2.2513 O.3 1 noname -0.2346 36 C23 -8.2940 0.2262 -1.6617 C.3 1 noname 0.0441 37 H1 4.5385 -5.6412 3.4332 H 1 noname 0.0440 38 H2 3.3037 -5.4790 2.1615 H 1 noname 0.0440 39 H3 4.4027 -6.8791 2.1615 H 1 noname 0.0440 40 H4 6.7608 -2.5653 0.5370 H 1 noname 0.0458 41 H5 5.5632 -3.1011 -0.8205 H 1 noname 0.0458 42 H6 3.3962 -3.6997 -0.2218 H 1 noname 0.0458 43 H7 2.9625 -3.8312 1.6109 H 1 noname 0.0458 44 H8 5.5828 -0.5919 0.8595 H 1 noname 0.0444 45 H9 5.6657 -0.7850 -1.0167 H 1 noname 0.0444 46 H10 1.9530 -1.8722 0.3341 H 1 noname 0.0444 47 H11 3.0884 -1.4555 1.7838 H 1 noname 0.0444 48 H12 3.8681 0.8805 -1.0826 H 1 noname 0.0515 49 H13 4.0413 0.7257 1.8287 H 1 noname 0.0250 50 H14 4.5948 1.9908 0.7056 H 1 noname 0.0250 51 H15 2.9125 1.9908 1.2869 H 1 noname 0.0250 52 H16 2.1534 -0.4108 -2.6546 H 1 noname 0.0843 53 H17 1.2021 1.4930 1.0907 H 1 noname 0.0634 54 H18 -1.8361 -0.0995 -3.1127 H 1 noname 0.1358 55 H19 0.2961 2.3268 2.5256 H 1 noname 0.0679 56 H20 -3.9460 -0.3043 -4.2878 H 1 noname 0.0857 57 H21 -3.4934 1.5638 -0.4215 H 1 noname 0.0672 58 H22 -5.5552 2.6304 2.2190 H 1 noname 0.0312 59 H23 -5.1544 3.5023 0.7198 H 1 noname 0.0312 60 H24 -5.2392 1.7244 0.7198 H 1 noname 0.0312 61 H25 -0.3146 3.6545 4.4572 H 1 noname 0.1257 62 H26 -1.9640 3.6545 5.0401 H 1 noname 0.1257 63 H27 -8.2445 0.3087 -0.5759 H 1 noname 0.0535 64 H28 -9.3369 0.2177 -1.9782 H 1 noname 0.0535 65 H29 -7.8106 -0.6981 -1.9782 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 11 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 34 1 37 32 33 1 38 33 35 1 39 35 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 13 49 1 53 13 50 1 54 13 51 1 55 14 52 1 56 15 53 1 57 20 54 1 58 22 55 1 59 26 56 1 60 27 57 1 61 29 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 30 62 1 66 36 63 1 67 36 64 1 68 36 65 1 @SUBSTRUCTURE 1 noname 1