@MOLECULE 50300089 56 61 1 SMALL USER_CHARGES @ATOM 1 F1 4.8999 5.6556 2.5518 F 1 noname -0.1691 2 C1 5.1550 4.5512 3.3231 C.3 1 noname 0.4059 3 F2 6.2848 4.7661 4.0694 F 1 noname -0.1691 4 F3 4.0923 4.3217 4.1583 F 1 noname -0.1691 5 C2 5.3649 3.3350 2.4188 C.3 1 noname 0.0427 6 N1 5.6273 2.1992 3.2120 N.3 1 noname 0.0499 7 N2 6.7958 1.7942 3.5986 N.2 1 noname -0.2868 8 C3 4.7167 1.3544 3.6953 C.2 1 noname 0.1134 9 C4 6.7441 0.6825 4.3617 C.2 1 noname 0.0339 10 N3 3.3675 1.3724 3.5316 N.2 1 noname -0.2419 11 C5 5.3881 0.3869 4.4402 C.2 1 noname -0.0157 12 C6 2.6042 0.4085 4.1170 C.2 1 noname 0.0748 13 C7 4.6047 -0.6228 5.0418 C.2 1 noname 0.0580 14 N4 3.2421 -0.5482 4.8677 N.2 1 noname -0.2575 15 C8 1.2232 0.3935 3.9596 C.2 1 noname -0.0184 16 N5 5.0871 -1.6123 5.8561 N.3 1 noname -0.0844 17 C9 0.4653 -0.6009 4.5670 C.2 1 noname -0.0118 18 C10 0.6002 1.3727 3.1947 C.2 1 noname -0.0118 19 C11 5.6119 -1.2688 7.1389 C.3 1 noname 0.0419 20 C12 4.6862 -2.9866 5.8079 C.3 1 noname 0.0314 21 C13 -0.9157 -0.6159 4.4096 C.2 1 noname -0.0222 22 C14 -0.7808 1.3577 3.0373 C.2 1 noname -0.0222 23 C15 6.8941 -2.0098 7.5488 C.3 1 noname 0.0632 24 C16 4.5560 -1.9271 7.9982 C.3 1 noname -0.0071 25 C17 4.9384 -3.2403 7.3197 C.3 1 noname 0.0724 26 C18 -1.5387 0.3633 3.6448 C.2 1 noname -0.0033 27 O1 6.3499 -3.3476 7.6271 O.3 1 noname -0.3750 28 N6 -2.8700 0.3488 3.4930 N.3 1 noname -0.1342 29 C19 -3.6494 -0.1500 4.4622 C.2 1 noname 0.0391 30 O2 -3.1346 -0.6018 5.5078 O.2 1 noname -0.2744 31 N7 -4.9807 -0.1645 4.3105 N.3 1 noname -0.0563 32 C20 -5.8009 -0.6894 5.3303 C.3 1 noname 0.0154 33 C21 -7.2679 -0.5873 4.9082 C.3 1 noname -0.0358 34 C22 -6.5347 -1.9265 4.8086 C.3 1 noname -0.0358 35 H1 4.4236 3.1219 1.9121 H 1 noname 0.0585 36 H2 6.2725 3.4967 1.8372 H 1 noname 0.0585 37 H3 7.5883 0.1543 4.8048 H 1 noname 0.0865 38 H4 0.9539 -1.3688 5.1668 H 1 noname 0.0630 39 H5 1.1945 2.1524 2.7184 H 1 noname 0.0630 40 H6 5.7958 -0.1945 7.1472 H 1 noname 0.0496 41 H7 3.6215 -3.0349 5.5796 H 1 noname 0.0462 42 H8 5.4000 -3.5403 5.1981 H 1 noname 0.0462 43 H9 -1.5100 -1.3956 4.8859 H 1 noname 0.0639 44 H10 -1.2694 2.1256 2.4376 H 1 noname 0.0639 45 H11 7.6152 -1.9820 6.7319 H 1 noname 0.0583 46 H12 7.1941 -1.7042 8.5512 H 1 noname 0.0583 47 H13 4.8454 -1.9241 9.0491 H 1 noname 0.0310 48 H14 3.5556 -1.6065 7.7076 H 1 noname 0.0310 49 H15 4.4504 -4.1573 7.6499 H 1 noname 0.0617 50 H16 -3.2860 0.7139 2.6482 H 1 noname 0.1384 51 H17 -5.3559 0.2100 3.4508 H 1 noname 0.1326 52 H18 -5.1932 -0.4210 6.1944 H 1 noname 0.0469 53 H19 -7.9884 -0.5030 5.7218 H 1 noname 0.0283 54 H20 -7.4525 -0.0787 3.9619 H 1 noname 0.0283 55 H21 -6.2669 -2.2441 3.8009 H 1 noname 0.0283 56 H22 -6.8027 -2.6684 5.5607 H 1 noname 0.0283 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 14 1 18 15 17 2 19 15 18 1 20 19 16 1 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 19 24 1 26 25 20 1 27 21 26 2 28 22 26 1 29 23 27 1 30 24 25 1 31 25 27 1 32 26 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 33 34 1 40 5 35 1 41 5 36 1 42 9 37 1 43 17 38 1 44 18 39 1 45 19 40 1 46 20 41 1 47 20 42 1 48 21 43 1 49 22 44 1 50 23 45 1 51 23 46 1 52 24 47 1 53 24 48 1 54 25 49 1 55 28 50 1 56 31 51 1 57 32 52 1 58 33 53 1 59 33 54 1 60 34 55 1 61 34 56 1 @SUBSTRUCTURE 1 noname 1