@MOLECULE 50119621 52 55 1 SMALL USER_CHARGES @ATOM 1 F1 0.0213 5.7049 3.7139 F 1 noname -0.1465 2 C1 0.2760 4.9477 2.6870 C.2 1 noname 0.0784 3 C2 0.4627 5.4826 1.3803 C.2 1 noname 0.0791 4 C3 0.3852 3.5353 2.7992 C.2 1 noname 0.0232 5 O1 0.3839 6.8154 1.1803 O.3 1 noname -0.2346 6 N1 0.7218 4.6480 0.3268 N.2 1 noname -0.2145 7 C4 0.6803 2.6744 1.7030 C.2 1 noname 0.0044 8 C5 1.6697 7.3954 1.3440 C.3 1 noname 0.0441 9 C6 0.8315 3.2848 0.4184 C.2 1 noname 0.0029 10 N2 0.8078 1.3226 1.9108 N.3 1 noname 0.0211 11 C7 1.1635 0.4623 0.9165 C.2 1 noname 0.0712 12 N3 2.2962 0.6247 0.2101 N.2 1 noname -0.1923 13 C8 0.3162 -0.4581 0.2853 C.2 1 noname -0.0982 14 C9 2.1261 -0.1023 -0.8987 C.2 1 noname 0.0208 15 N4 0.9503 -0.8101 -0.8605 N.3 1 noname -0.1012 16 C10 -0.9519 -0.8741 0.7461 C.2 1 noname 0.0895 17 C11 3.0275 -0.1680 -1.9991 C.2 1 noname 0.0145 18 C12 0.5787 -1.6946 -1.8529 C.2 1 noname -0.0632 19 N5 -1.2282 -0.8681 2.0840 N.2 1 noname -0.2177 20 N6 -1.8977 -1.2913 -0.1474 N.2 1 noname -0.2388 21 C13 2.6721 -1.1015 -3.0101 C.2 1 noname 0.0121 22 C14 1.4741 -1.8744 -2.9469 C.2 1 noname -0.0190 23 C15 -2.4225 -1.3413 2.5432 C.2 1 noname 0.0978 24 C16 -3.0983 -1.7666 0.2835 C.2 1 noname 0.0700 25 C17 1.1679 -2.8427 -3.9958 C.3 1 noname 0.0854 26 N7 -3.3410 -1.8065 1.6335 N.2 1 noname -0.2316 27 N8 -2.6943 -1.3522 3.8553 N.3 1 noname -0.0770 28 C18 -4.1055 -2.2236 -0.6695 C.3 1 noname 0.0698 29 O2 -0.0614 -2.4958 -4.6160 O.3 1 noname -0.3856 30 C19 1.0534 -4.2397 -3.3825 C.3 1 noname -0.0320 31 C20 2.2862 -2.8342 -5.0399 C.3 1 noname -0.0320 32 H1 0.2342 3.0872 3.7813 H 1 noname 0.0672 33 H2 1.8907 7.4951 2.4067 H 1 noname 0.0535 34 H3 2.4186 6.7569 0.8755 H 1 noname 0.0535 35 H4 1.6868 8.3794 0.8755 H 1 noname 0.0535 36 H5 1.0296 2.7128 -0.4880 H 1 noname 0.0857 37 H6 0.6330 0.9461 2.8316 H 1 noname 0.1358 38 H7 3.9230 0.4503 -2.0629 H 1 noname 0.0659 39 H8 -0.3715 -2.2231 -1.7768 H 1 noname 0.0800 40 H9 3.3402 -1.2288 -3.8618 H 1 noname 0.0628 41 H10 -1.9402 -1.3564 4.5273 H 1 noname 0.1273 42 H11 -3.6532 -1.3564 4.1724 H 1 noname 0.1273 43 H12 -4.9670 -2.6146 -0.1282 H 1 noname 0.0312 44 H13 -4.4185 -1.3883 -1.2960 H 1 noname 0.0312 45 H14 -3.6829 -3.0092 -1.2960 H 1 noname 0.0312 46 H15 -0.7190 -2.3103 -3.9416 H 1 noname 0.2112 47 H16 1.0599 -4.1610 -2.2954 H 1 noname 0.0263 48 H17 0.1224 -4.7040 -3.7076 H 1 noname 0.0263 49 H18 1.8964 -4.8495 -3.7076 H 1 noname 0.0263 50 H19 3.2531 -2.8268 -4.5368 H 1 noname 0.0263 51 H20 2.2079 -3.7248 -5.6635 H 1 noname 0.0263 52 H21 2.1943 -1.9449 -5.6635 H 1 noname 0.0263 @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 1 13 11 13 2 14 12 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 14 15 1 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 2 23 18 22 2 24 19 23 1 25 20 24 2 26 21 22 1 27 22 25 1 28 23 26 2 29 23 27 1 30 24 28 1 31 24 26 1 32 25 29 1 33 25 30 1 34 25 31 1 35 4 32 1 36 8 33 1 37 8 34 1 38 8 35 1 39 9 36 1 40 10 37 1 41 17 38 1 42 18 39 1 43 21 40 1 44 27 41 1 45 27 42 1 46 28 43 1 47 28 44 1 48 28 45 1 49 29 46 1 50 30 47 1 51 30 48 1 52 30 49 1 53 31 50 1 54 31 51 1 55 31 52 1 @SUBSTRUCTURE 1 noname 1