@MOLECULE 50315759 77 81 1 SMALL USER_CHARGES @ATOM 1 F1 1.1981 -1.9677 4.1785 F 1 noname -0.1692 2 C1 1.1486 -2.0405 2.8103 C.3 1 noname 0.4043 3 F2 1.9812 -3.0392 2.3754 F 1 noname -0.1692 4 F3 -0.1355 -2.3108 2.4132 F 1 noname -0.1692 5 C2 1.5973 -0.7058 2.2119 C.3 1 noname 0.0078 6 N1 1.5464 -0.7807 0.8048 N.3 1 noname -0.0026 7 C3 2.5456 -1.1760 0.0040 C.2 1 noname 0.0872 8 C4 0.4827 -0.4665 0.0351 C.2 1 noname -0.1009 9 N2 3.7949 -1.6197 0.2958 N.2 1 noname -0.2566 10 C5 2.1135 -1.0942 -1.3062 C.2 1 noname -0.0385 11 C6 0.7887 -0.6560 -1.3065 C.2 1 noname -0.0283 12 C7 4.6827 -1.9948 -0.6834 C.2 1 noname 0.0640 13 C8 3.0119 -1.4558 -2.3258 C.2 1 noname 0.0416 14 N3 4.2542 -1.8713 -1.9582 N.2 1 noname -0.2673 15 C9 5.9945 -2.5130 -0.4729 C.2 1 noname -0.0181 16 N4 2.7514 -1.5345 -3.6405 N.3 1 noname -0.0896 17 C10 6.8398 -2.9217 -1.5741 C.2 1 noname -0.0124 18 C11 6.4754 -2.6287 0.8789 C.2 1 noname -0.0124 19 C12 2.8951 -0.3954 -4.4962 C.3 1 noname 0.0281 20 C13 2.5737 -2.8515 -4.1608 C.3 1 noname 0.0281 21 C14 8.1519 -3.4318 -1.3336 C.2 1 noname -0.0219 22 C15 7.7819 -3.1355 1.1338 C.2 1 noname -0.0219 23 C16 3.5489 -0.7262 -5.8973 C.3 1 noname 0.0599 24 C17 3.7592 -3.1853 -5.1350 C.3 1 noname 0.0599 25 C18 8.5966 -3.5257 0.0212 C.2 1 noname -0.0039 26 O1 4.1699 -2.0686 -5.9954 O.3 1 noname -0.3786 27 N5 9.8272 -3.9985 0.2614 N.3 1 noname -0.1235 28 C19 10.5085 -3.5780 1.3360 C.2 1 noname 0.1202 29 O2 9.9961 -2.7448 2.1142 O.2 1 noname -0.2544 30 N6 11.7391 -4.0508 1.5762 N.3 1 noname -0.1233 31 C20 12.4204 -3.6303 2.6507 C.2 1 noname -0.0053 32 C21 13.6969 -4.1208 2.8999 C.2 1 noname -0.0198 33 C22 11.8507 -2.7038 3.5161 C.2 1 noname -0.0198 34 C23 14.4037 -3.6846 4.0145 C.2 1 noname -0.0099 35 C24 12.5574 -2.2676 4.6308 C.2 1 noname -0.0099 36 C25 13.8339 -2.7581 4.8800 C.2 1 noname -0.0110 37 C26 14.5407 -2.3219 5.9946 C.2 1 noname 0.0106 38 O3 14.0283 -1.4887 6.7728 O.2 1 noname -0.2964 39 N7 15.7713 -2.7947 6.2348 N.3 1 noname -0.0772 40 C27 16.4882 -2.3523 7.3655 C.3 1 noname 0.0158 41 C28 17.8537 -3.0412 7.4052 C.3 1 noname 0.0106 42 N8 18.5971 -2.5825 8.5776 N.3 1 noname -0.3080 43 C29 19.9019 -3.2408 8.6155 C.3 1 noname -0.0136 44 C30 18.7838 -1.1345 8.5003 C.3 1 noname -0.0136 45 H1 0.8649 0.0532 2.4871 H 1 noname 0.0567 46 H2 2.6499 -0.5610 2.4552 H 1 noname 0.0567 47 H3 -0.4699 -0.1161 0.4327 H 1 noname 0.0792 48 H4 0.1367 -0.4968 -2.1654 H 1 noname 0.0644 49 H5 6.4826 -2.8441 -2.6009 H 1 noname 0.0630 50 H6 5.8450 -2.3300 1.7165 H 1 noname 0.0630 51 H7 1.8698 -0.0727 -4.6771 H 1 noname 0.0459 52 H8 3.5832 0.2538 -3.9547 H 1 noname 0.0459 53 H9 2.6416 -3.5116 -3.2961 H 1 noname 0.0459 54 H10 1.6523 -2.8070 -4.7415 H 1 noname 0.0459 55 H11 8.7941 -3.7399 -2.1587 H 1 noname 0.0639 56 H12 8.1495 -3.2228 2.1562 H 1 noname 0.0639 57 H13 2.7388 -0.7501 -6.6262 H 1 noname 0.0580 58 H14 4.3806 -0.0342 -6.0292 H 1 noname 0.0580 59 H15 4.6335 -3.3861 -4.5158 H 1 noname 0.0580 60 H16 3.3973 -3.9435 -5.8293 H 1 noname 0.0580 61 H17 10.2412 -4.6717 -0.3674 H 1 noname 0.1385 62 H18 12.1531 -4.7240 0.9474 H 1 noname 0.1385 63 H19 14.1437 -4.8473 2.2213 H 1 noname 0.0639 64 H20 10.8496 -2.3192 3.3207 H 1 noname 0.0639 65 H21 15.4047 -4.0692 4.2099 H 1 noname 0.0631 66 H22 12.1106 -1.5411 5.3094 H 1 noname 0.0631 67 H23 16.1482 -3.4663 5.5814 H 1 noname 0.1313 68 H24 16.6500 -1.2863 7.2055 H 1 noname 0.0446 69 H25 15.9106 -2.6930 8.2248 H 1 noname 0.0446 70 H26 17.6802 -4.1065 7.5577 H 1 noname 0.0443 71 H27 18.4196 -2.6998 6.5384 H 1 noname 0.0443 72 H28 20.2024 -3.3924 9.6523 H 1 noname 0.0394 73 H29 19.8372 -4.2050 8.1113 H 1 noname 0.0394 74 H30 20.6390 -2.6159 8.1113 H 1 noname 0.0394 75 H31 18.8372 -0.7208 9.5073 H 1 noname 0.0394 76 H32 19.7095 -0.9155 7.9680 H 1 noname 0.0394 77 H33 17.9441 -0.6878 7.9680 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 40 41 1 46 41 42 1 47 42 43 1 48 42 44 1 49 5 45 1 50 5 46 1 51 8 47 1 52 11 48 1 53 17 49 1 54 18 50 1 55 19 51 1 56 19 52 1 57 20 53 1 58 20 54 1 59 21 55 1 60 22 56 1 61 23 57 1 62 23 58 1 63 24 59 1 64 24 60 1 65 27 61 1 66 30 62 1 67 32 63 1 68 33 64 1 69 34 65 1 70 35 66 1 71 39 67 1 72 40 68 1 73 40 69 1 74 41 70 1 75 41 71 1 76 43 72 1 77 43 73 1 78 43 74 1 79 44 75 1 80 44 76 1 81 44 77 1 @SUBSTRUCTURE 1 noname 1