@MOLECULE 222568 78 82 1 SMALL USER_CHARGES @ATOM 1 F1 5.9765 3.1143 9.0038 F 1 noname -0.1619 2 C1 5.1132 2.5395 8.2183 C.2 1 noname 0.0173 3 C2 4.2519 1.4942 8.7333 C.2 1 noname 0.0184 4 C3 5.0166 2.9423 6.8455 C.2 1 noname 0.0145 5 N1 4.3155 1.0645 10.0645 N.3 1 noname -0.1161 6 C4 3.2810 0.8755 7.8782 C.2 1 noname -0.0429 7 C5 4.0584 2.2977 6.0029 C.2 1 noname -0.0371 8 C6 4.0990 1.9479 11.1991 C.3 1 noname 0.0268 9 C7 4.4799 -0.3449 10.4117 C.3 1 noname 0.0268 10 C8 3.1908 1.2754 6.5356 C.2 1 noname -0.0384 11 N2 4.0062 2.7000 4.6845 N.3 1 noname -0.1297 12 C9 3.0243 1.4468 12.2312 C.3 1 noname 0.0599 13 C10 3.2168 -0.8994 11.1693 C.3 1 noname 0.0599 14 C11 3.2082 1.9816 3.7514 C.2 1 noname 0.1199 15 O1 2.4434 0.1163 11.8998 O.3 1 noname -0.3786 16 O2 2.7693 0.8935 4.1828 O.2 1 noname -0.2544 17 N3 2.8260 2.2742 2.4365 N.3 1 noname -0.1236 18 C12 1.8855 1.4998 1.8215 C.2 1 noname -0.0045 19 C13 2.1913 1.3297 0.4395 C.2 1 noname -0.0220 20 C14 0.7354 0.9020 2.4698 C.2 1 noname -0.0220 21 C15 1.3221 0.5275 -0.3391 C.2 1 noname -0.0130 22 C16 -0.1214 0.1110 1.6796 C.2 1 noname -0.0130 23 C17 0.1770 -0.0672 0.2841 C.2 1 noname -0.0182 24 C18 -0.7117 -0.8207 -0.5169 C.2 1 noname 0.0661 25 N4 -1.8118 -1.3900 0.0550 N.2 1 noname -0.2063 26 N5 -0.5758 -0.9917 -1.8770 N.2 1 noname -0.2021 27 C19 -2.7534 -2.0714 -0.6459 C.2 1 noname 0.0833 28 C20 -1.4593 -1.6872 -2.6527 C.2 1 noname 0.0903 29 N6 -3.8381 -2.4553 0.0798 N.3 1 noname -0.0791 30 C21 -2.6006 -2.2600 -2.0469 C.2 1 noname 0.0826 31 C22 -1.2391 -1.8296 -4.0178 C.2 1 noname 0.1305 32 C23 -3.9125 -3.7901 0.6468 C.3 1 noname 0.0282 33 C24 -4.7929 -1.4207 0.4222 C.3 1 noname 0.0282 34 O3 -3.5062 -2.9557 -2.7670 O.3 1 noname -0.2492 35 O4 -0.6265 -0.9407 -4.6481 O.2 1 noname -0.2433 36 O5 -1.6867 -2.9277 -4.6628 O.3 1 noname -0.1973 37 C25 -4.4877 -3.7830 2.1027 C.3 1 noname 0.0599 38 C26 -4.8517 -1.2817 1.9780 C.3 1 noname 0.0599 39 C27 -4.5096 -2.0725 -3.2460 C.3 1 noname 0.0508 40 C28 -1.4617 -3.0731 -6.0574 C.3 1 noname 0.0540 41 O6 -4.4296 -2.4652 2.7348 O.3 1 noname -0.3786 42 C29 -5.5358 -2.8610 -4.0621 C.3 1 noname -0.0410 43 C30 -2.0652 -4.3950 -6.5362 C.3 1 noname -0.0409 44 H1 5.6615 3.7263 6.4486 H 1 noname 0.0670 45 H2 2.6106 0.1002 8.2492 H 1 noname 0.0640 46 H3 5.0592 1.9570 11.7148 H 1 noname 0.0458 47 H4 3.7118 2.8634 10.7519 H 1 noname 0.0458 48 H5 4.5480 -0.8650 9.4562 H 1 noname 0.0458 49 H6 5.3196 -0.3685 11.1062 H 1 noname 0.0458 50 H7 2.4452 0.7909 5.9052 H 1 noname 0.0639 51 H8 4.5441 3.5083 4.4066 H 1 noname 0.1385 52 H9 3.5422 1.2959 13.1783 H 1 noname 0.0579 53 H10 2.1842 2.1389 12.1736 H 1 noname 0.0579 54 H11 2.5274 -1.2684 10.4099 H 1 noname 0.0579 55 H12 3.5818 -1.5708 11.9465 H 1 noname 0.0579 56 H13 3.2308 3.0480 1.9291 H 1 noname 0.1385 57 H14 3.0660 1.8001 -0.0096 H 1 noname 0.0639 58 H15 0.5195 1.0442 3.5287 H 1 noname 0.0639 59 H16 1.5303 0.3710 -1.3975 H 1 noname 0.0630 60 H17 -0.9952 -0.3525 2.1375 H 1 noname 0.0630 61 H18 -4.6240 -4.3216 0.0148 H 1 noname 0.0459 62 H19 -2.8772 -4.1262 0.7039 H 1 noname 0.0459 63 H20 -4.3832 -0.4970 0.0135 H 1 noname 0.0459 64 H21 -5.7594 -1.7879 0.0769 H 1 noname 0.0459 65 H22 -5.5515 -4.0093 2.0314 H 1 noname 0.0580 66 H23 -3.8365 -4.4108 2.7109 H 1 noname 0.0580 67 H24 -4.1256 -0.5163 2.2520 H 1 noname 0.0580 68 H25 -5.9018 -1.1562 2.2421 H 1 noname 0.0580 69 H26 -5.0085 -1.6891 -2.3560 H 1 noname 0.0569 70 H27 -3.9960 -1.3874 -3.9206 H 1 noname 0.0569 71 H28 -2.0144 -2.2597 -6.5274 H 1 noname 0.0570 72 H29 -0.3796 -3.1347 -6.1724 H 1 noname 0.0570 73 H30 -6.2142 -3.3822 -3.3866 H 1 noname 0.0254 74 H31 -6.1044 -2.1755 -4.6905 H 1 noname 0.0254 75 H32 -5.0199 -3.5869 -4.6905 H 1 noname 0.0254 76 H33 -2.3421 -5.0015 -5.6739 H 1 noname 0.0254 77 H34 -2.9513 -4.1930 -7.1379 H 1 noname 0.0254 78 H35 -1.3321 -4.9323 -7.1379 H 1 noname 0.0254 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 1 14 11 14 1 15 12 15 1 16 13 15 1 17 14 16 2 18 14 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 1 32 27 30 2 33 28 31 1 34 28 30 1 35 29 32 1 36 29 33 1 37 30 34 1 38 31 35 2 39 31 36 1 40 32 37 1 41 33 38 1 42 34 39 1 43 36 40 1 44 37 41 1 45 38 41 1 46 39 42 1 47 40 43 1 48 4 44 1 49 6 45 1 50 8 46 1 51 8 47 1 52 9 48 1 53 9 49 1 54 10 50 1 55 11 51 1 56 12 52 1 57 12 53 1 58 13 54 1 59 13 55 1 60 17 56 1 61 19 57 1 62 20 58 1 63 21 59 1 64 22 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 37 65 1 70 37 66 1 71 38 67 1 72 38 68 1 73 39 69 1 74 39 70 1 75 40 71 1 76 40 72 1 77 42 73 1 78 42 74 1 79 42 75 1 80 43 76 1 81 43 77 1 82 43 78 1 @SUBSTRUCTURE 1 noname 1