@MOLECULE 125369 48 50 1 SMALL USER_CHARGES @ATOM 1 F1 5.6558 -4.6003 0.1071 F 1 noname -0.1465 2 C1 4.4331 -4.1669 0.0080 C.2 1 noname 0.0783 3 C2 3.3499 -5.0146 -0.3747 C.2 1 noname 0.0787 4 C3 4.0776 -2.8045 0.2753 C.2 1 noname 0.0228 5 O1 3.5939 -6.3145 -0.6456 O.3 1 noname -0.2346 6 N1 2.0614 -4.5369 -0.4740 N.2 1 noname -0.2146 7 C4 2.7332 -2.3025 0.1725 C.2 1 noname 0.0044 8 C5 3.4662 -7.0781 0.5448 C.3 1 noname 0.0441 9 C6 1.7433 -3.2308 -0.2140 C.2 1 noname 0.0025 10 N2 2.4538 -0.9883 0.4410 N.3 1 noname 0.0158 11 C7 1.4783 -0.0019 0.5154 C.2 1 noname 0.0656 12 N3 2.2043 1.0953 0.8986 N.2 1 noname -0.2364 13 C8 0.0419 0.1714 0.3186 C.2 1 noname 0.0113 14 C9 1.6918 2.3425 1.1123 C.2 1 noname 0.0264 15 C10 -0.9884 -0.7404 -0.0707 C.2 1 noname 0.0827 16 C11 -0.4655 1.4935 0.5511 C.2 1 noname -0.0016 17 C12 0.3169 2.5860 0.9425 C.2 1 noname -0.0296 18 C13 2.5764 3.4302 1.5196 C.3 1 noname 0.0894 19 N4 -2.2994 -0.3259 -0.1889 N.2 1 noname -0.2173 20 N5 -0.7264 -2.0421 -0.3390 N.2 1 noname -0.2387 21 O2 3.5696 3.6304 0.5246 O.3 1 noname -0.3656 22 C14 -3.2935 -1.1678 -0.5555 C.2 1 noname 0.0964 23 C15 -1.6968 -2.9199 -0.7102 C.2 1 noname 0.0686 24 C16 4.4300 4.6884 0.9207 C.3 1 noname 0.1429 25 N6 -2.9716 -2.4635 -0.8124 N.2 1 noname -0.2276 26 N7 -4.5578 -0.7371 -0.6621 N.3 1 noname -0.0771 27 C17 -1.3761 -4.3162 -0.9914 C.3 1 noname 0.0696 28 C18 5.5001 4.9040 -0.1513 C.3 1 noname 0.4115 29 F2 6.3308 5.9255 0.2312 F 1 noname -0.1684 30 F3 6.2307 3.7542 -0.3054 F 1 noname -0.1684 31 F4 4.8978 5.2256 -1.3401 F 1 noname -0.1684 32 H1 4.8690 -2.1160 0.5715 H 1 noname 0.0672 33 H2 3.4924 -8.1399 0.2999 H 1 noname 0.0535 34 H3 4.2889 -6.8403 1.2191 H 1 noname 0.0535 35 H4 2.5191 -6.8403 1.0292 H 1 noname 0.0535 36 H5 0.7005 -2.9297 -0.3149 H 1 noname 0.0857 37 H6 3.3399 -0.5711 0.6879 H 1 noname 0.1358 38 H7 -1.5308 1.6830 0.4197 H 1 noname 0.0632 39 H8 -0.1199 3.5712 1.1060 H 1 noname 0.0642 40 H9 1.9788 4.3415 1.5428 H 1 noname 0.0634 41 H10 3.1029 3.1007 2.4153 H 1 noname 0.0634 42 H11 3.8009 5.5779 0.9536 H 1 noname 0.0662 43 H12 4.9250 4.3371 1.8261 H 1 noname 0.0662 44 H13 -4.7523 0.2532 -0.7022 H 1 noname 0.1273 45 H14 -5.3164 -1.4027 -0.7022 H 1 noname 0.1273 46 H15 -1.2520 -4.8566 -0.0530 H 1 noname 0.0312 47 H16 -2.1859 -4.7664 -1.5656 H 1 noname 0.0312 48 H17 -0.4511 -4.3680 -1.5656 H 1 noname 0.0312 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 14 18 1 19 15 19 2 20 15 20 1 21 16 17 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 1 26 22 25 2 27 22 26 1 28 23 27 1 29 23 25 1 30 24 28 1 31 28 29 1 32 28 30 1 33 28 31 1 34 4 32 1 35 8 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 10 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 24 42 1 45 24 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 @SUBSTRUCTURE 1 noname 1