@MOLECULE 50300098 58 63 1 SMALL USER_CHARGES @ATOM 1 F1 7.7263 3.5731 4.2904 F 1 noname -0.1691 2 C1 6.8074 2.7038 3.7617 C.3 1 noname 0.4059 3 F2 7.4068 1.9367 2.7963 F 1 noname -0.1691 4 F3 6.3222 1.8922 4.7544 F 1 noname -0.1691 5 C2 5.6546 3.4955 3.1411 C.3 1 noname 0.0427 6 N1 4.7096 2.6015 2.5973 N.3 1 noname 0.0499 7 N2 4.0452 1.6889 3.2395 N.2 1 noname -0.2868 8 C3 4.3239 2.5278 1.3249 C.2 1 noname 0.1134 9 C4 3.2140 0.9918 2.4427 C.2 1 noname 0.0339 10 N3 4.7266 3.2651 0.2715 N.2 1 noname -0.2419 11 C5 3.3841 1.5275 1.1787 C.2 1 noname -0.0157 12 C6 4.2148 3.0391 -0.9713 C.2 1 noname 0.0748 13 C7 2.8295 1.2624 -0.0797 C.2 1 noname 0.0580 14 N4 3.2783 2.0408 -1.0983 N.2 1 noname -0.2575 15 C8 4.6434 3.8020 -2.0803 C.2 1 noname -0.0180 16 N5 1.8311 0.3945 -0.3707 N.3 1 noname -0.0844 17 C9 4.0479 3.4798 -3.3341 C.2 1 noname -0.0118 18 C10 5.6473 4.8247 -1.9163 C.2 1 noname -0.0118 19 C11 0.5088 0.6101 0.1169 C.3 1 noname 0.0419 20 C12 1.8223 -0.4946 -1.4942 C.3 1 noname 0.0314 21 C13 4.4763 4.1879 -4.4586 C.2 1 noname -0.0218 22 C14 6.0747 5.5559 -3.0370 C.2 1 noname -0.0218 23 C15 -0.1905 -0.6443 0.6765 C.3 1 noname 0.0632 24 C16 -0.2022 0.8209 -1.2003 C.3 1 noname -0.0071 25 C17 0.2736 -0.5796 -1.5852 C.3 1 noname 0.0724 26 C18 5.4806 5.2228 -4.2843 C.2 1 noname -0.0033 27 O1 -0.2901 -1.4146 -0.5449 O.3 1 noname -0.3750 28 N6 5.9636 6.0059 -5.2728 N.3 1 noname -0.1234 29 C19 5.1183 6.2786 -6.3486 C.2 1 noname 0.1210 30 O2 3.9395 5.8677 -6.2852 O.2 1 noname -0.2543 31 N7 5.5045 6.9807 -7.4907 N.3 1 noname -0.1180 32 C20 4.5747 7.1547 -8.4649 C.2 1 noname 0.0128 33 C21 5.0450 7.9169 -9.5740 C.2 1 noname 0.0221 34 C22 3.2095 6.6745 -8.5050 C.2 1 noname -0.0159 35 N8 4.1513 8.1276 -10.5865 N.2 1 noname -0.2473 36 C23 2.2931 6.8997 -9.5596 C.2 1 noname -0.0194 37 C24 2.8561 7.6671 -10.6142 C.2 1 noname -0.0041 38 H1 5.1307 4.0171 3.9421 H 1 noname 0.0585 39 H2 6.0453 4.0547 2.2909 H 1 noname 0.0585 40 H3 2.5548 0.1801 2.7503 H 1 noname 0.0865 41 H4 3.2827 2.7096 -3.4307 H 1 noname 0.0630 42 H5 6.0843 5.0457 -0.9425 H 1 noname 0.0630 43 H6 0.5627 1.3842 0.8823 H 1 noname 0.0496 44 H7 2.2314 0.0288 -2.3584 H 1 noname 0.0462 45 H8 2.2439 -1.4517 -1.1870 H 1 noname 0.0462 46 H9 4.0457 3.9436 -5.4297 H 1 noname 0.0639 47 H10 6.8267 6.3394 -2.9438 H 1 noname 0.0639 48 H11 0.4824 -1.1701 1.3539 H 1 noname 0.0583 49 H12 -1.2001 -0.3904 0.9995 H 1 noname 0.0583 50 H13 -1.2832 0.8502 -1.0641 H 1 noname 0.0310 51 H14 0.2929 1.5871 -1.7969 H 1 noname 0.0310 52 H15 -0.0479 -0.9903 -2.5424 H 1 noname 0.0617 53 H16 6.9047 6.3674 -5.2109 H 1 noname 0.1385 54 H17 6.4354 7.3542 -7.6095 H 1 noname 0.1385 55 H18 6.0533 8.3247 -9.6454 H 1 noname 0.0856 56 H19 2.8374 6.0896 -7.6638 H 1 noname 0.0640 57 H20 1.2697 6.5245 -9.5597 H 1 noname 0.0639 58 H21 2.2614 7.9164 -11.4930 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