@MOLECULE 50361648 60 64 1 SMALL USER_CHARGES @ATOM 1 F1 10.1866 -4.5836 3.8743 F 1 noname -0.1663 2 C1 9.7174 -3.8546 2.9043 C.2 1 noname 0.0171 3 C2 9.0533 -2.6665 3.1863 C.2 1 noname -0.0089 4 C3 9.8800 -4.2639 1.5859 C.2 1 noname -0.0089 5 C4 8.5520 -1.8876 2.1499 C.2 1 noname -0.0442 6 C5 9.3787 -3.4850 0.5495 C.2 1 noname -0.0442 7 C6 8.7147 -2.2969 0.8315 C.2 1 noname -0.0570 8 C7 8.1881 -1.4788 -0.2571 C.3 1 noname 0.0214 9 C8 7.1684 -2.2910 -1.0582 C.3 1 noname 0.0196 10 C9 9.2614 -1.2885 -1.3112 C.3 1 noname -0.0448 11 N1 6.0669 -2.7843 -0.2784 N.3 1 noname -0.0957 12 C10 8.0418 -3.3667 -1.6846 C.3 1 noname -0.0367 13 C11 9.3090 -2.6061 -2.0826 C.3 1 noname -0.0511 14 C12 5.2652 -1.8668 0.2778 C.2 1 noname 0.0671 15 N2 4.6891 -0.8733 -0.4709 N.2 1 noname -0.2132 16 C13 5.2170 -1.7588 1.6810 C.2 1 noname 0.0297 17 C14 4.1328 0.2683 0.0379 C.2 1 noname 0.0675 18 N3 4.7081 -0.5874 2.1846 N.2 1 noname -0.2289 19 C15 3.4700 1.1802 -0.9114 C.2 1 noname 0.1056 20 C16 4.2118 0.4397 1.4406 C.2 1 noname 0.0291 21 O1 3.5033 0.9278 -2.1352 O.2 1 noname -0.2822 22 C17 2.7657 2.3905 -0.4344 C.2 1 noname 0.0112 23 C18 2.7801 3.6657 -0.9822 C.2 1 noname -0.0165 24 C19 1.9359 2.4847 0.6868 C.2 1 noname -0.0521 25 C20 3.3361 4.2428 -2.1493 C.2 1 noname 0.0498 26 C21 2.0252 4.4832 -0.1424 C.2 1 noname 0.0988 27 N4 1.5357 3.7495 0.8742 N.3 1 noname 0.0312 28 N5 3.0500 5.5675 -2.3792 N.2 1 noname -0.2643 29 N6 4.1031 3.5331 -2.9880 N.3 1 noname -0.1112 30 N7 1.7923 5.8032 -0.4041 N.2 1 noname -0.2518 31 C22 0.7463 4.2249 1.9414 C.3 1 noname -0.0371 32 C23 2.2959 6.3493 -1.5441 C.2 1 noname 0.0537 33 C24 1.6545 4.6612 3.0928 C.3 1 noname -0.0464 34 C25 -0.1864 3.1111 2.4214 C.3 1 noname -0.0464 35 H1 8.9258 -2.3456 4.2201 H 1 noname 0.0653 36 H2 10.4008 -5.1956 1.3648 H 1 noname 0.0653 37 H3 8.0313 -0.9559 2.3710 H 1 noname 0.0626 38 H4 9.5063 -3.8059 -0.4843 H 1 noname 0.0626 39 H5 7.8227 -0.5723 0.2256 H 1 noname 0.0368 40 H6 6.5745 -1.7232 -1.7744 H 1 noname 0.0475 41 H7 8.9153 -0.5145 -1.9962 H 1 noname 0.0273 42 H8 10.2134 -1.1719 -0.7932 H 1 noname 0.0273 43 H9 5.8595 -3.7606 -0.1237 H 1 noname 0.1300 44 H10 8.3055 -4.0816 -0.9052 H 1 noname 0.0283 45 H11 7.5513 -3.7097 -2.5955 H 1 noname 0.0283 46 H12 9.2311 -2.3685 -3.1436 H 1 noname 0.0267 47 H13 10.1634 -3.1727 -1.7124 H 1 noname 0.0267 48 H14 5.5593 -2.5489 2.3493 H 1 noname 0.0873 49 H15 3.8937 1.3533 1.9427 H 1 noname 0.0863 50 H16 1.6354 1.6656 1.3402 H 1 noname 0.0800 51 H17 3.7980 2.6236 -3.3042 H 1 noname 0.1258 52 H18 4.9862 3.9076 -3.3042 H 1 noname 0.1258 53 H19 0.1883 5.0659 1.5297 H 1 noname 0.0503 54 H20 2.0988 7.3941 -1.7841 H 1 noname 0.1062 55 H21 2.0516 3.7798 3.5963 H 1 noname 0.0249 56 H22 2.4782 5.2573 2.7000 H 1 noname 0.0249 57 H23 1.0807 5.2573 3.8023 H 1 noname 0.0249 58 H24 -0.2009 3.0938 3.5112 H 1 noname 0.0249 59 H25 -1.1938 3.2944 2.0475 H 1 noname 0.0249 60 H26 0.1709 2.1516 2.0475 H 1 noname 0.0249 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 8 7 1 9 9 8 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 2 24 19 22 1 25 22 23 1 26 22 24 2 27 23 25 2 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 27 1 34 27 31 1 35 28 32 2 36 30 32 1 37 31 33 1 38 31 34 1 39 3 35 1 40 4 36 1 41 5 37 1 42 6 38 1 43 8 39 1 44 9 40 1 45 10 41 1 46 10 42 1 47 11 43 1 48 12 44 1 49 12 45 1 50 13 46 1 51 13 47 1 52 16 48 1 53 20 49 1 54 24 50 1 55 29 51 1 56 29 52 1 57 31 53 1 58 32 54 1 59 33 55 1 60 33 56 1 61 33 57 1 62 34 58 1 63 34 59 1 64 34 60 1 @SUBSTRUCTURE 1 noname 1