@MOLECULE 213781 65 70 1 SMALL USER_CHARGES @ATOM 1 F1 -2.3858 -9.2228 7.2391 F 1 noname -0.1661 2 C1 -3.2708 -8.6473 8.1138 C.3 1 noname 0.4161 3 F2 -4.4944 -9.2536 7.9910 F 1 noname -0.1661 4 F3 -3.3920 -7.3117 7.8288 F 1 noname -0.1661 5 C2 -2.7815 -8.8111 9.4795 C.2 1 noname -0.0003 6 C3 -2.5018 -7.6798 10.3102 C.2 1 noname 0.0064 7 C4 -2.5627 -10.1074 10.0399 C.2 1 noname -0.0214 8 C5 -1.9749 -7.7810 11.6513 C.2 1 noname -0.0070 9 C6 -2.0906 -10.3136 11.3717 C.2 1 noname -0.0424 10 N1 -1.6500 -6.6115 12.4362 N.3 1 noname -0.1044 11 C7 -1.8059 -9.1485 12.1476 C.2 1 noname -0.0252 12 C8 -1.1942 -6.8290 13.8143 C.2 1 noname 0.0557 13 C9 -1.7447 -5.2004 12.1039 C.2 1 noname 0.0536 14 O1 -0.2001 -7.5138 14.1387 O.2 1 noname -0.2687 15 N2 -2.0783 -6.1231 14.7620 N.3 1 noname -0.0437 16 C10 -1.6124 -4.5913 10.8168 C.2 1 noname 0.0532 17 C11 -1.9631 -4.2460 13.1742 C.2 1 noname 0.0308 18 C12 -1.9473 -4.6652 14.5847 C.3 1 noname 0.0351 19 C13 -2.9242 -6.7507 15.6994 C.3 1 noname -0.0041 20 N3 -1.2432 -5.2267 9.6677 N.2 1 noname -0.2182 21 C14 -1.8476 -3.1774 10.6628 C.2 1 noname 0.0298 22 C15 -2.1464 -2.8645 12.9893 C.2 1 noname 0.0230 23 C16 -1.1678 -4.6409 8.4267 C.2 1 noname 0.0258 24 N4 -2.1034 -2.3886 11.7306 N.2 1 noname -0.2323 25 C17 -1.7942 -2.5136 9.4274 C.2 1 noname 0.0059 26 C18 -0.8211 -5.4218 7.2984 C.2 1 noname -0.0305 27 C19 -1.4513 -3.2529 8.2924 C.2 1 noname -0.0028 28 C20 0.0295 -6.5319 7.5384 C.2 1 noname 0.0185 29 C21 -1.2999 -5.1388 5.9710 C.2 1 noname -0.0186 30 N5 0.3476 -7.2850 6.4725 N.2 1 noname -0.2583 31 C22 -0.9425 -5.9240 4.8634 C.2 1 noname -0.0262 32 C23 -0.0827 -7.0021 5.2104 C.2 1 noname 0.0328 33 N6 0.4664 -7.8143 4.3238 N.3 1 noname -0.0967 34 C24 -0.2221 -9.0500 3.9906 C.3 1 noname 0.0173 35 C25 1.8565 -7.4894 4.0585 C.3 1 noname 0.0173 36 C26 0.8042 -10.1375 3.6014 C.3 1 noname 0.0112 37 C27 2.6438 -8.6909 4.6606 C.3 1 noname 0.0112 38 N7 2.1134 -10.0452 4.3033 N.3 1 noname -0.3037 39 C28 3.1251 -10.7806 3.5463 C.3 1 noname -0.0132 40 H1 -2.7004 -6.6896 9.9002 H 1 noname 0.0645 41 H2 -2.7658 -10.9815 9.4213 H 1 noname 0.0628 42 H3 -1.9537 -11.3158 11.7779 H 1 noname 0.0623 43 H4 -1.4437 -9.3099 13.1629 H 1 noname 0.0639 44 H5 -2.8369 -4.2267 15.0368 H 1 noname 0.0487 45 H6 -0.9588 -4.4045 14.9628 H 1 noname 0.0487 46 H7 -2.5934 -6.5053 16.7086 H 1 noname 0.0399 47 H8 -3.9468 -6.4012 15.5572 H 1 noname 0.0399 48 H9 -2.8861 -7.8307 15.5572 H 1 noname 0.0399 49 H10 -2.3198 -2.1708 13.8120 H 1 noname 0.0843 50 H11 -2.0140 -1.4487 9.3511 H 1 noname 0.0646 51 H12 -1.4059 -2.7573 7.3226 H 1 noname 0.0646 52 H13 0.4285 -6.7995 8.5168 H 1 noname 0.0847 53 H14 -1.9630 -4.2915 5.7965 H 1 noname 0.0631 54 H15 -1.2921 -5.7202 3.8514 H 1 noname 0.0656 55 H16 -0.7117 -9.3696 4.9105 H 1 noname 0.0448 56 H17 -0.8179 -8.8240 3.1062 H 1 noname 0.0448 57 H18 1.9806 -7.4910 2.9756 H 1 noname 0.0448 58 H19 2.0865 -6.5915 4.6321 H 1 noname 0.0448 59 H20 0.3804 -11.0884 3.9244 H 1 noname 0.0443 60 H21 1.0390 -9.9748 2.5495 H 1 noname 0.0443 61 H22 3.6393 -8.6570 4.2180 H 1 noname 0.0443 62 H23 2.5256 -8.6230 5.7420 H 1 noname 0.0443 63 H24 3.8070 -11.2762 4.2373 H 1 noname 0.0394 64 H25 2.6381 -11.5268 2.9186 H 1 noname 0.0394 65 H26 3.6847 -10.0870 2.9186 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 10 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 2 18 15 18 1 19 15 19 1 20 16 20 2 21 16 21 1 22 17 22 1 23 17 18 1 24 20 23 1 25 21 24 1 26 21 25 2 27 22 24 2 28 23 26 1 29 23 27 2 30 25 27 1 31 26 28 2 32 26 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 33 34 1 39 33 35 1 40 34 36 1 41 35 37 1 42 36 38 1 43 37 38 1 44 38 39 1 45 6 40 1 46 7 41 1 47 9 42 1 48 11 43 1 49 18 44 1 50 18 45 1 51 19 46 1 52 19 47 1 53 19 48 1 54 22 49 1 55 25 50 1 56 27 51 1 57 28 52 1 58 29 53 1 59 31 54 1 60 34 55 1 61 34 56 1 62 35 57 1 63 35 58 1 64 36 59 1 65 36 60 1 66 37 61 1 67 37 62 1 68 39 63 1 69 39 64 1 70 39 65 1 @SUBSTRUCTURE 1 noname 1