@MOLECULE 50328603 74 81 1 SMALL USER_CHARGES @ATOM 1 F1 10.9485 -6.6438 3.4027 F 1 noname -0.1660 2 C1 10.1638 -5.6924 4.0015 C.3 1 noname 0.4176 3 F2 10.9588 -4.6974 4.5089 F 1 noname -0.1660 4 F3 9.4453 -6.2665 5.0183 F 1 noname -0.1660 5 C2 9.2464 -5.1275 3.0161 C.2 1 noname -0.0104 6 C3 7.9425 -5.7459 2.8288 C.2 1 noname 0.0054 7 C4 9.6503 -3.9973 2.2727 C.2 1 noname 0.0024 8 N1 7.4739 -6.7572 3.7224 N.3 1 noname -0.1253 9 C5 7.1079 -5.2559 1.7506 C.2 1 noname -0.0477 10 C6 8.7455 -3.4856 1.2765 C.2 1 noname -0.0396 11 C7 8.1304 -6.9876 5.0180 C.3 1 noname 0.0164 12 C8 6.2662 -7.5754 3.4924 C.3 1 noname 0.0164 13 C9 7.5068 -4.1478 0.9545 C.2 1 noname -0.0281 14 N2 9.0611 -2.2882 0.6672 N.3 1 noname -0.1193 15 C10 7.1612 -7.1694 6.2342 C.3 1 noname 0.0190 16 C11 5.1795 -7.4219 4.6217 C.3 1 noname 0.0190 17 C12 8.4119 -1.0613 0.9410 C.2 1 noname 0.0144 18 C13 10.1053 -2.3930 -0.2503 C.2 1 noname 0.1011 19 N3 5.7488 -6.8052 5.8819 N.3 1 noname -0.0674 20 C14 7.2655 -0.7922 1.8119 C.2 1 noname 0.0163 21 C15 8.9482 0.0900 0.2285 C.2 1 noname 0.0111 22 O1 10.6057 -3.5172 -0.4702 O.2 1 noname -0.2762 23 C16 10.6153 -1.2754 -0.9373 C.2 1 noname 0.0509 24 C17 4.9101 -6.6224 7.0999 C.2 1 noname 0.0442 25 C18 6.7856 0.5742 1.8457 C.2 1 noname 0.0401 26 C19 6.5188 -1.7215 2.6172 C.2 1 noname -0.0116 27 C20 8.4423 1.3874 0.3496 C.2 1 noname 0.0094 28 C21 10.0227 -0.0310 -0.6775 C.2 1 noname 0.0024 29 O2 5.1475 -5.6429 7.8393 O.2 1 noname -0.2941 30 C22 3.7601 -7.5800 7.5000 C.3 1 noname 0.0329 31 N4 7.3771 1.5740 1.1501 N.2 1 noname -0.2438 32 C23 5.6653 1.0342 2.5800 C.2 1 noname -0.0082 33 C24 5.3435 -1.3192 3.3394 C.2 1 noname -0.0331 34 C25 3.1180 -7.0908 8.7997 C.3 1 noname -0.0414 35 C26 4.1023 -8.2618 8.8262 C.3 1 noname -0.0414 36 C27 4.9652 0.0579 3.3094 C.2 1 noname -0.0284 37 C28 4.5324 -2.2102 4.1266 C.2 1 noname -0.0129 38 C29 5.1277 -2.9191 5.2204 C.2 1 noname 0.0035 39 C30 3.1313 -2.3480 3.8824 C.2 1 noname -0.0214 40 N5 4.3367 -3.6513 6.0463 N.2 1 noname -0.2447 41 C31 2.3278 -3.1562 4.7240 C.2 1 noname 0.0063 42 C32 2.9794 -3.7628 5.8751 C.2 1 noname 0.0246 43 C33 0.9452 -3.3670 4.4589 C.2 1 noname -0.0398 44 C34 2.1904 -4.4939 6.8227 C.2 1 noname -0.0164 45 C35 0.2207 -4.1935 5.3742 C.2 1 noname -0.0589 46 C36 0.8197 -4.7408 6.5503 C.2 1 noname -0.0523 47 H1 10.6211 -3.5386 2.4603 H 1 noname 0.0646 48 H2 6.1531 -5.7343 1.5323 H 1 noname 0.0640 49 H3 8.6543 -7.9347 4.8894 H 1 noname 0.0448 50 H4 8.6947 -6.0729 5.1999 H 1 noname 0.0448 51 H5 5.8335 -7.1773 2.5746 H 1 noname 0.0448 52 H6 6.6201 -8.6058 3.5258 H 1 noname 0.0448 53 H7 6.8832 -3.8167 0.1241 H 1 noname 0.0640 54 H8 7.1377 -8.2338 6.4676 H 1 noname 0.0449 55 H9 7.4657 -6.4511 6.9955 H 1 noname 0.0449 56 H10 4.4412 -6.7081 4.2564 H 1 noname 0.0449 57 H11 4.8712 -8.4285 4.9041 H 1 noname 0.0449 58 H12 11.4390 -1.3702 -1.6448 H 1 noname 0.0675 59 H13 6.8521 -2.7573 2.6817 H 1 noname 0.0636 60 H14 8.8726 2.2417 -0.1730 H 1 noname 0.0846 61 H15 10.4027 0.8545 -1.1870 H 1 noname 0.0631 62 H16 3.3898 -7.9131 6.5305 H 1 noname 0.0397 63 H17 5.3592 2.0804 2.5835 H 1 noname 0.0645 64 H18 3.4982 -6.1457 9.1875 H 1 noname 0.0274 65 H19 2.0687 -7.3529 8.9356 H 1 noname 0.0274 66 H20 3.6603 -9.2465 8.9785 H 1 noname 0.0274 67 H21 5.0898 -8.0393 9.2303 H 1 noname 0.0274 68 H22 4.0921 0.3822 3.8757 H 1 noname 0.0629 69 H23 6.1978 -2.9011 5.4271 H 1 noname 0.0846 70 H24 2.6689 -1.8296 3.0424 H 1 noname 0.0636 71 H25 0.4622 -2.9151 3.5925 H 1 noname 0.0629 72 H26 2.6321 -4.8614 7.7489 H 1 noname 0.0645 73 H27 -0.8266 -4.4144 5.1678 H 1 noname 0.0622 74 H28 0.2313 -5.3466 7.2395 H 1 noname 0.0623 @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 6 9 1 9 7 10 2 10 8 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 16 19 1 21 17 20 1 22 17 21 2 23 18 22 2 24 18 23 1 25 19 24 1 26 20 25 1 27 20 26 2 28 21 27 1 29 21 28 1 30 23 28 2 31 24 29 2 32 24 30 1 33 25 31 1 34 25 32 2 35 26 33 1 36 27 31 2 37 30 34 1 38 30 35 1 39 32 36 1 40 33 37 1 41 33 36 2 42 34 35 1 43 37 38 1 44 37 39 2 45 38 40 2 46 39 41 1 47 40 42 1 48 41 43 2 49 41 42 1 50 42 44 2 51 43 45 1 52 44 46 1 53 45 46 2 54 7 47 1 55 9 48 1 56 11 49 1 57 11 50 1 58 12 51 1 59 12 52 1 60 13 53 1 61 15 54 1 62 15 55 1 63 16 56 1 64 16 57 1 65 23 58 1 66 26 59 1 67 27 60 1 68 28 61 1 69 30 62 1 70 32 63 1 71 34 64 1 72 34 65 1 73 35 66 1 74 35 67 1 75 36 68 1 76 38 69 1 77 39 70 1 78 43 71 1 79 44 72 1 80 45 73 1 81 46 74 1 @SUBSTRUCTURE 1 noname 1