@MOLECULE 90044055 73 76 1 SMALL USER_CHARGES @ATOM 1 S1 4.4513 1.5653 -6.4025 S.3 1 noname -0.1549 2 F1 6.8771 0.4390 -8.2569 F 1 noname -0.2040 3 F2 6.0591 2.2966 -9.1918 F 1 noname -0.2040 4 O1 -4.0280 -0.8611 -7.0577 O.2 1 noname -0.2982 5 O2 2.9451 1.5486 -3.9161 O.2 1 noname -0.2685 6 N1 -2.5749 -1.8329 -5.6005 N.3 1 noname -0.0678 7 N2 -0.3299 -0.6682 -2.7420 N.3 1 noname -0.0087 8 N3 1.3529 0.1581 3.1614 N.3 1 noname -0.3096 9 N4 1.6633 -0.0071 -2.0776 N.2 1 noname -0.2071 10 N5 1.1890 0.1964 -4.4233 N.3 1 noname -0.1014 11 C1 -1.5308 -1.9660 -4.6025 C.3 1 noname 0.0336 12 C2 -1.8235 -3.3224 -3.9159 C.3 1 noname -0.0343 13 C3 -2.3083 -4.1816 -5.0935 C.3 1 noname -0.0383 14 C4 -2.8674 -3.1473 -6.1075 C.3 1 noname 0.0065 15 C5 -1.4794 -0.8266 -3.5695 C.3 1 noname 0.0352 16 C6 2.2308 1.5850 5.0443 C.3 1 noname -0.0231 17 C7 1.8257 0.1311 4.5656 C.3 1 noname 0.0091 18 C8 -0.3283 -0.7930 -1.4165 C.2 1 noname -0.0529 19 C9 -3.2479 -0.6779 -6.0940 C.2 1 noname 0.0151 20 C10 0.8548 -0.1597 -3.1427 C.2 1 noname 0.0040 21 C11 0.9510 -0.4159 -1.0324 C.2 1 noname 0.0160 22 C12 0.7342 -1.0835 2.6656 C.3 1 noname 0.0209 23 C13 1.0905 2.6078 4.9475 C.3 1 noname -0.0587 24 C14 2.5990 1.7274 6.5224 C.3 1 noname -0.0587 25 C15 3.3569 2.2741 4.2662 C.3 1 noname -0.0587 26 C16 0.3768 -0.9127 1.2655 C.2 1 noname -0.0304 27 C17 2.9015 -0.9829 4.7885 C.3 1 noname -0.0492 28 C18 -1.3172 -1.1671 -0.4778 C.2 1 noname -0.0313 29 C19 1.3411 -0.4850 0.2972 C.2 1 noname -0.0008 30 C20 -0.9468 -1.2276 0.8849 C.2 1 noname -0.0384 31 C21 -3.1694 0.6551 -5.6561 C.2 1 noname 0.0108 32 C22 2.2979 0.8961 -4.7761 C.2 1 noname 0.1171 33 C23 -2.9200 1.7443 -6.4168 C.2 1 noname -0.0506 34 C24 2.8749 0.8802 -6.0582 C.2 1 noname 0.0627 35 C25 2.4746 0.2075 -7.2325 C.2 1 noname 0.0246 36 C26 4.6066 0.9013 -8.0165 C.2 1 noname 0.0671 37 C27 3.4080 0.2266 -8.2803 C.2 1 noname 0.0117 38 C28 5.7852 0.9897 -8.8815 C.3 1 noname 0.2725 39 H1 -0.5502 -2.0444 -5.0759 H 1 noname 0.0488 40 H2 -2.6387 -3.2425 -3.1842 H 1 noname 0.0284 41 H3 -0.9446 -3.7530 -3.4233 H 1 noname 0.0284 42 H4 -3.0750 -4.9069 -4.7683 H 1 noname 0.0280 43 H5 -1.4679 -4.7533 -5.5213 H 1 noname 0.0280 44 H6 -3.9447 -3.2893 -6.2010 H 1 noname 0.0435 45 H7 -2.4022 -3.3073 -7.0866 H 1 noname 0.0435 46 H8 -2.4226 -0.7615 -2.9973 H 1 noname 0.0490 47 H9 -1.3860 0.0873 -4.1084 H 1 noname 0.0490 48 H10 0.9736 -0.2109 5.1569 H 1 noname 0.0467 49 H11 0.7027 0.9365 3.0357 H 1 noname 0.1228 50 H12 -0.1629 -1.2993 3.2458 H 1 noname 0.0478 51 H13 1.4802 -1.8656 2.8060 H 1 noname 0.0478 52 H14 1.4437 3.5795 5.2925 H 1 noname 0.0236 53 H15 0.2568 2.2824 5.5697 H 1 noname 0.0236 54 H16 0.7611 2.6877 3.9115 H 1 noname 0.0236 55 H17 2.8583 2.7648 6.7339 H 1 noname 0.0236 56 H18 1.7497 1.4323 7.1385 H 1 noname 0.0236 57 H19 3.4515 1.0866 6.7479 H 1 noname 0.0236 58 H20 3.5400 3.2614 4.6902 H 1 noname 0.0236 59 H21 3.0665 2.3759 3.2206 H 1 noname 0.0236 60 H22 4.2650 1.6752 4.3344 H 1 noname 0.0236 61 H23 3.2248 -0.9727 5.8294 H 1 noname 0.0246 62 H24 2.4714 -1.9560 4.5511 H 1 noname 0.0246 63 H25 3.7576 -0.7961 4.1403 H 1 noname 0.0246 64 H26 -2.2873 -1.3839 -0.7302 H 1 noname 0.0643 65 H27 2.3191 -0.2455 0.5216 H 1 noname 0.0649 66 H28 -1.6578 -1.5429 1.5731 H 1 noname 0.0626 67 H29 -3.2516 0.8112 -4.6701 H 1 noname 0.0668 68 H30 0.5737 -0.0698 -5.1338 H 1 noname 0.1403 69 H31 -2.7046 2.5971 -5.9739 H 1 noname 0.0539 70 H32 -2.9341 1.7459 -7.3963 H 1 noname 0.0539 71 H33 1.5889 -0.2960 -7.2921 H 1 noname 0.0639 72 H34 3.2304 -0.2507 -9.1693 H 1 noname 0.0636 73 H35 5.5858 0.4504 -9.8075 H 1 noname 0.1099 @BOND 1 1 34 1 2 1 36 1 3 2 38 1 4 3 38 1 5 4 19 2 6 5 32 2 7 6 11 1 8 6 14 1 9 6 19 1 10 7 15 1 11 7 18 1 12 7 20 1 13 17 8 1 14 8 22 1 15 8 49 1 16 9 20 2 17 9 21 1 18 10 20 1 19 10 32 1 20 10 68 1 21 11 12 1 22 11 15 1 23 11 39 1 24 12 13 1 25 12 40 1 26 12 41 1 27 13 14 1 28 13 42 1 29 13 43 1 30 14 44 1 31 14 45 1 32 15 46 1 33 15 47 1 34 16 17 1 35 16 23 1 36 16 24 1 37 16 25 1 38 17 27 1 39 17 48 1 40 18 21 2 41 18 28 1 42 19 31 1 43 21 29 1 44 22 26 1 45 22 50 1 46 22 51 1 47 23 52 1 48 23 53 1 49 23 54 1 50 24 55 1 51 24 56 1 52 24 57 1 53 25 58 1 54 25 59 1 55 25 60 1 56 26 29 2 57 26 30 1 58 27 61 1 59 27 62 1 60 27 63 1 61 28 30 2 62 28 64 1 63 29 65 1 64 30 66 1 65 31 33 2 66 31 67 1 67 32 34 1 68 33 69 1 69 33 70 1 70 34 35 2 71 35 37 1 72 35 71 1 73 36 37 2 74 36 38 1 75 37 72 1 76 38 73 1 @SUBSTRUCTURE 1 noname 1