@MOLECULE 50315760 78 83 1 SMALL USER_CHARGES @ATOM 1 F1 0.9628 -1.8679 4.2923 F 1 noname -0.1692 2 C1 0.9633 -1.9390 2.9232 C.3 1 noname 0.4043 3 F2 1.8037 -2.9436 2.5181 F 1 noname -0.1692 4 F3 -0.3072 -2.1989 2.4786 F 1 noname -0.1692 5 C2 1.4440 -0.6071 2.3435 C.3 1 noname 0.0078 6 N1 1.4445 -0.6802 0.9354 N.3 1 noname -0.0026 7 C3 2.4542 -1.0775 0.1619 C.2 1 noname 0.0872 8 C4 0.4219 -0.3611 0.1133 C.2 1 noname -0.1009 9 N2 3.6897 -1.5064 0.5341 N.2 1 noname -0.2566 10 C5 2.0879 -1.0261 -1.1765 C.2 1 noname -0.0385 11 C6 0.7748 -0.5605 -1.2224 C.2 1 noname -0.0283 12 C7 4.5926 -1.8980 -0.4121 C.2 1 noname 0.0640 13 C8 2.9986 -1.4337 -2.1636 C.2 1 noname 0.0416 14 N3 4.2165 -1.8341 -1.7177 N.2 1 noname -0.2673 15 C9 5.8693 -2.4389 -0.0958 C.2 1 noname -0.0181 16 N4 2.7921 -1.5474 -3.5010 N.3 1 noname -0.0896 17 C10 6.7358 -2.8667 -1.1663 C.2 1 noname -0.0124 18 C11 6.2239 -2.6079 1.2808 C.2 1 noname -0.0124 19 C12 2.9700 -0.3875 -4.3551 C.3 1 noname 0.0281 20 C13 2.6214 -2.8905 -4.0222 C.3 1 noname 0.0281 21 C14 7.9775 -3.4732 -0.8632 C.2 1 noname -0.0219 22 C15 7.4594 -3.2159 1.5940 C.2 1 noname -0.0219 23 C16 3.7741 -0.7500 -5.6480 C.3 1 noname 0.0599 24 C17 3.7144 -3.1750 -5.1045 C.3 1 noname 0.0599 25 C18 8.3258 -3.6209 0.5148 C.2 1 noname -0.0039 26 O1 4.5030 -2.0011 -5.4780 O.3 1 noname -0.3786 27 N5 9.5684 -4.1193 0.7573 N.3 1 noname -0.1235 28 C19 10.4463 -3.3905 1.6068 C.2 1 noname 0.1202 29 O2 10.3015 -2.1545 1.7245 O.2 1 noname -0.2544 30 N6 11.4777 -4.0388 2.3191 N.3 1 noname -0.1232 31 C20 12.0888 -3.4559 3.3878 C.2 1 noname -0.0049 32 C21 13.5083 -3.6406 3.4089 C.2 1 noname -0.0197 33 C22 11.3756 -2.7424 4.4141 C.2 1 noname -0.0197 34 C23 14.2350 -3.1631 4.5232 C.2 1 noname -0.0094 35 C24 12.0890 -2.2818 5.5462 C.2 1 noname -0.0094 36 C25 13.4720 -2.5507 5.5850 C.2 1 noname -0.0108 37 C26 14.0153 -2.2259 6.9016 C.2 1 noname 0.0145 38 O3 13.5514 -1.2979 7.5987 O.2 1 noname -0.2950 39 N7 15.1326 -3.0496 7.3552 N.3 1 noname -0.0662 40 C27 15.7338 -2.4903 8.5648 C.3 1 noname 0.0189 41 C28 15.1570 -4.5415 7.3470 C.3 1 noname 0.0189 42 C29 17.2262 -2.5074 8.1359 C.3 1 noname 0.0113 43 C30 16.6581 -4.7788 6.9424 C.3 1 noname 0.0113 44 N8 17.6713 -3.8027 7.5083 N.3 1 noname -0.3037 45 C31 18.6987 -3.5301 6.5045 C.3 1 noname -0.0132 46 H1 0.7079 0.1572 2.5924 H 1 noname 0.0567 47 H2 2.4880 -0.4707 2.6257 H 1 noname 0.0567 48 H3 -0.5410 0.0019 0.4727 H 1 noname 0.0792 49 H4 0.1603 -0.3902 -2.1064 H 1 noname 0.0644 50 H5 6.4509 -2.7309 -2.2096 H 1 noname 0.0630 51 H6 5.5612 -2.2777 2.0807 H 1 noname 0.0630 52 H7 1.9625 -0.1042 -4.6596 H 1 noname 0.0459 53 H8 3.5770 0.3033 -3.7698 H 1 noname 0.0459 54 H9 2.8021 -3.5548 -3.1771 H 1 noname 0.0459 55 H10 1.6497 -2.8887 -4.5160 H 1 noname 0.0459 56 H11 8.6394 -3.8132 -1.6596 H 1 noname 0.0639 57 H12 7.7360 -3.3679 2.6373 H 1 noname 0.0639 58 H13 3.0536 -0.9457 -6.4422 H 1 noname 0.0580 59 H14 4.5424 0.0111 -5.7846 H 1 noname 0.0580 60 H15 4.4369 -3.8579 -4.6576 H 1 noname 0.0580 61 H16 3.1930 -3.4557 -6.0196 H 1 noname 0.0580 62 H17 9.8285 -4.9940 0.3245 H 1 noname 0.1385 63 H18 11.7924 -4.9606 2.0522 H 1 noname 0.1385 64 H19 14.0278 -4.1372 2.5894 H 1 noname 0.0639 65 H20 10.3052 -2.5527 4.3347 H 1 noname 0.0639 66 H21 15.3199 -3.2613 4.5614 H 1 noname 0.0631 67 H22 11.5942 -1.7427 6.3541 H 1 noname 0.0631 68 H23 15.3926 -1.4600 8.6661 H 1 noname 0.0449 69 H24 15.5773 -3.1987 9.3783 H 1 noname 0.0449 70 H25 14.9955 -4.8883 8.3677 H 1 noname 0.0449 71 H26 14.5046 -4.8863 6.5447 H 1 noname 0.0449 72 H27 17.3284 -1.7592 7.3499 H 1 noname 0.0443 73 H28 17.8100 -2.4185 9.0521 H 1 noname 0.0443 74 H29 16.9365 -5.7414 7.3715 H 1 noname 0.0443 75 H30 16.7062 -4.6285 5.8639 H 1 noname 0.0443 76 H31 19.6360 -3.2814 7.0022 H 1 noname 0.0394 77 H32 18.8413 -4.4130 5.8815 H 1 noname 0.0394 78 H33 18.3848 -2.6926 5.8815 H 1 noname 0.0394 @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 7 10 1 10 8 11 2 11 9 12 1 12 10 13 2 13 10 11 1 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 16 19 1 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 26 1 30 25 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 37 38 2 43 37 39 1 44 39 40 1 45 39 41 1 46 40 42 1 47 41 43 1 48 42 44 1 49 43 44 1 50 44 45 1 51 5 46 1 52 5 47 1 53 8 48 1 54 11 49 1 55 17 50 1 56 18 51 1 57 19 52 1 58 19 53 1 59 20 54 1 60 20 55 1 61 21 56 1 62 22 57 1 63 23 58 1 64 23 59 1 65 24 60 1 66 24 61 1 67 27 62 1 68 30 63 1 69 32 64 1 70 33 65 1 71 34 66 1 72 35 67 1 73 40 68 1 74 40 69 1 75 41 70 1 76 41 71 1 77 42 72 1 78 42 73 1 79 43 74 1 80 43 75 1 81 45 76 1 82 45 77 1 83 45 78 1 @SUBSTRUCTURE 1 noname 1