@MOLECULE 50315213 51 55 1 SMALL USER_CHARGES @ATOM 1 F1 2.9797 3.7017 -1.4186 F 1 noname -0.2016 2 C1 2.0359 2.8791 -1.9773 C.3 1 noname 0.2937 3 F2 0.7860 3.2884 -1.5901 F 1 noname -0.2016 4 C2 2.2592 1.5075 -1.5295 C.2 1 noname 0.0160 5 N1 2.2353 1.1043 -0.2516 N.2 1 noname -0.2014 6 N2 2.5216 0.4546 -2.3483 N.3 1 noname 0.0181 7 C3 2.4859 -0.2102 -0.2384 C.2 1 noname 0.0196 8 C4 2.6562 0.5536 -3.6929 C.2 1 noname 0.1036 9 C5 2.6486 -0.6605 -1.5733 C.2 1 noname -0.0346 10 C6 2.6022 -1.0795 0.8772 C.2 1 noname -0.0092 11 N3 3.0310 1.7015 -4.3116 N.2 1 noname -0.2428 12 N4 2.4422 -0.5391 -4.4475 N.2 1 noname -0.2428 13 C7 2.9193 -2.0330 -1.8655 C.2 1 noname -0.0278 14 C8 2.8805 -2.4445 0.5911 C.2 1 noname -0.0437 15 C9 3.2486 1.7505 -5.6562 C.2 1 noname 0.0950 16 C10 2.5781 -0.5240 -5.8115 C.2 1 noname 0.0950 17 C11 3.0314 -2.9204 -0.7469 C.2 1 noname -0.0465 18 N5 3.0043 0.6318 -6.4055 N.2 1 noname -0.2491 19 N6 3.7362 2.9216 -6.1592 N.3 1 noname -0.0533 20 N7 2.2859 -1.7153 -6.4680 N.3 1 noname -0.0533 21 C12 3.0188 3.6357 -7.1960 C.3 1 noname 0.0296 22 C13 4.8718 3.5268 -5.4986 C.3 1 noname 0.0296 23 C14 3.2530 -2.3698 -7.3447 C.3 1 noname 0.0296 24 C15 1.0586 -2.4241 -6.1420 C.3 1 noname 0.0296 25 C16 2.8434 5.1444 -6.8114 C.3 1 noname 0.0600 26 C17 4.4024 4.8668 -4.8451 C.3 1 noname 0.0600 27 C18 3.3703 -3.9143 -7.1279 C.3 1 noname 0.0600 28 C19 1.4011 -3.7791 -5.4509 C.3 1 noname 0.0600 29 O1 3.1552 5.4026 -5.4041 O.3 1 noname -0.3786 30 O2 2.6087 -4.4254 -5.9861 O.3 1 noname -0.3786 31 H1 2.1001 2.9875 -3.0600 H 1 noname 0.1122 32 H2 2.4841 -0.7183 1.8988 H 1 noname 0.0645 33 H3 3.0346 -2.3856 -2.8904 H 1 noname 0.0643 34 H4 2.9809 -3.1451 1.4200 H 1 noname 0.0623 35 H5 3.2354 -3.9776 -0.9169 H 1 noname 0.0623 36 H6 3.6644 3.5870 -8.0729 H 1 noname 0.0459 37 H7 2.0291 3.1798 -7.2219 H 1 noname 0.0459 38 H8 5.1520 2.8372 -4.7024 H 1 noname 0.0459 39 H9 5.5826 3.7626 -6.2906 H 1 noname 0.0459 40 H10 2.8568 -2.2167 -8.3485 H 1 noname 0.0459 41 H11 4.2120 -1.9337 -7.0649 H 1 noname 0.0459 42 H12 0.5447 -1.7968 -5.4137 H 1 noname 0.0459 43 H13 0.5872 -2.6458 -7.0994 H 1 noname 0.0459 44 H14 3.5869 5.7116 -7.3713 H 1 noname 0.0580 45 H15 1.7850 5.3850 -6.9121 H 1 noname 0.0580 46 H16 4.1638 4.6467 -3.8045 H 1 noname 0.0580 47 H17 5.1549 5.6181 -5.0845 H 1 noname 0.0580 48 H18 2.9140 -4.3926 -7.9946 H 1 noname 0.0580 49 H19 4.4101 -4.1219 -6.8754 H 1 noname 0.0580 50 H20 1.6436 -3.5544 -4.4123 H 1 noname 0.0580 51 H21 0.5903 -4.4693 -5.6842 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 7 9 2 11 8 11 2 12 8 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 12 16 2 17 13 17 2 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 16 18 1 23 19 21 1 24 19 22 1 25 20 23 1 26 20 24 1 27 21 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 28 30 1 35 2 31 1 36 10 32 1 37 13 33 1 38 14 34 1 39 17 35 1 40 21 36 1 41 21 37 1 42 22 38 1 43 22 39 1 44 23 40 1 45 23 41 1 46 24 42 1 47 24 43 1 48 25 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 @SUBSTRUCTURE 1 noname 1