@MOLECULE 217352 46 50 1 SMALL USER_CHARGES @ATOM 1 F1 2.7704 0.1255 -3.2741 F 1 noname -0.1645 2 C1 1.5153 0.0369 -2.9431 C.2 1 noname 0.0415 3 C2 1.1609 -0.3981 -1.6272 C.2 1 noname 0.0507 4 C3 0.5108 0.3745 -3.8961 C.2 1 noname 0.0248 5 C4 -0.2181 -0.4720 -1.2988 C.2 1 noname 0.0460 6 C5 -0.8726 0.2665 -3.5937 C.2 1 noname 0.0121 7 C6 -0.6554 -0.7936 0.0042 C.2 1 noname 0.1139 8 C7 -1.2229 -0.1657 -2.2715 C.2 1 noname 0.0405 9 O1 0.1935 -1.0404 0.8878 O.2 1 noname -0.2695 10 N1 -2.0002 -0.8426 0.3286 N.3 1 noname -0.0971 11 N2 -2.5223 -0.2182 -1.9145 N.2 1 noname -0.2022 12 C8 -2.3493 -1.2606 1.6263 C.2 1 noname -0.0165 13 C9 -2.9427 -0.4996 -0.6466 C.2 1 noname 0.0659 14 C10 -3.1481 -0.4097 2.4826 C.2 1 noname -0.0271 15 C11 -1.9419 -2.5643 2.1181 C.2 1 noname -0.0271 16 C12 -4.4294 -0.3910 -0.4318 C.3 1 noname 0.0638 17 C13 -3.5417 -0.8395 3.7898 C.2 1 noname -0.0519 18 C14 -2.3014 -3.0015 3.4322 C.2 1 noname -0.0519 19 N3 -4.8708 0.8541 0.1337 N.3 1 noname -0.0865 20 C15 -5.3523 -0.7709 -1.6075 C.3 1 noname -0.0426 21 C16 -3.0971 -2.1234 4.2322 C.2 1 noname -0.0552 22 C17 -4.6833 2.1778 -0.2417 C.2 1 noname 0.0732 23 N4 -5.0851 3.1139 0.6676 N.2 1 noname -0.2580 24 C18 -4.0462 2.6615 -1.4173 C.2 1 noname 0.0222 25 C19 -4.7916 4.4599 0.5856 C.2 1 noname 0.0499 26 N5 -3.6047 2.1159 -2.5655 N.2 1 noname -0.2209 27 C20 -3.7023 4.0160 -1.4517 C.2 1 noname 0.1213 28 N6 -4.0836 4.8861 -0.4923 N.2 1 noname -0.2467 29 C21 -2.9632 3.0985 -3.2278 C.2 1 noname -0.0482 30 N7 -3.0104 4.2685 -2.5581 N.3 1 noname 0.0065 31 H1 1.9217 -0.6661 -0.8940 H 1 noname 0.0662 32 H2 0.8089 0.7252 -4.8842 H 1 noname 0.0654 33 H3 -1.6297 0.5041 -4.3410 H 1 noname 0.0646 34 H4 -3.4599 0.5756 2.1359 H 1 noname 0.0639 35 H5 -1.3531 -3.2296 1.4867 H 1 noname 0.0639 36 H6 -4.5478 -1.1233 0.3668 H 1 noname 0.0544 37 H7 -4.1605 -0.2090 4.4283 H 1 noname 0.0623 38 H8 -1.9797 -3.9715 3.8115 H 1 noname 0.0623 39 H9 -5.4307 0.7840 0.9714 H 1 noname 0.1304 40 H10 -5.4133 -1.8564 -1.6853 H 1 noname 0.0251 41 H11 -6.3479 -0.3625 -1.4345 H 1 noname 0.0251 42 H12 -4.9478 -0.3625 -2.5336 H 1 noname 0.0251 43 H13 -3.3798 -2.4501 5.2328 H 1 noname 0.0622 44 H14 -5.1103 5.1672 1.3513 H 1 noname 0.1062 45 H15 -2.4665 2.9633 -4.1886 H 1 noname 0.1013 46 H16 -2.6088 5.1544 -2.8300 H 1 noname 0.1552 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 1 12 10 12 1 13 10 13 1 14 11 13 2 15 12 14 2 16 12 15 1 17 16 13 1 18 14 17 1 19 15 18 2 20 16 19 1 21 16 20 1 22 17 21 2 23 18 21 1 24 19 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 1 29 24 27 2 30 25 28 2 31 26 29 2 32 27 30 1 33 27 28 1 34 29 30 1 35 3 31 1 36 4 32 1 37 6 33 1 38 14 34 1 39 15 35 1 40 16 36 1 41 17 37 1 42 18 38 1 43 19 39 1 44 20 40 1 45 20 41 1 46 20 42 1 47 21 43 1 48 25 44 1 49 29 45 1 50 30 46 1 @SUBSTRUCTURE 1 noname 1