@MOLECULE 116095 65 69 1 SMALL USER_CHARGES @ATOM 1 F1 3.0465 -0.8444 2.9539 F 1 noname -0.1568 2 C1 1.7678 -0.6478 3.0917 C.2 1 noname 0.0676 3 C2 1.2232 -0.1072 4.2962 C.2 1 noname 0.0465 4 C3 0.8531 -0.9619 2.0498 C.2 1 noname 0.0321 5 C4 2.1203 0.3556 5.3558 C.2 1 noname 0.0324 6 C5 -0.1665 0.1059 4.5340 C.2 1 noname 0.0037 7 C6 -0.5571 -0.7460 2.2203 C.2 1 noname -0.0001 8 O1 2.3581 -0.3381 6.3680 O.2 1 noname -0.2913 9 N1 2.7356 1.7009 5.1616 N.3 1 noname -0.0633 10 C7 -1.0558 -0.2138 3.4763 C.2 1 noname -0.0216 11 C8 -1.5000 -1.0592 1.1648 C.2 1 noname 0.0476 12 C9 3.3798 2.1050 6.4398 C.3 1 noname 0.0190 13 C10 1.9669 2.7706 4.4147 C.3 1 noname 0.0190 14 N2 -2.6491 -0.3035 1.1798 N.2 1 noname -0.2222 15 C11 -1.3597 -2.0758 0.1510 C.2 1 noname 0.0406 16 C12 2.3678 2.7820 7.3996 C.3 1 noname 0.0119 17 C13 1.3128 3.8787 5.2820 C.3 1 noname 0.0119 18 C14 -3.6934 -0.4655 0.3188 C.2 1 noname 0.0454 19 C15 -0.3488 -2.9055 -0.0546 C.1 1 noname -0.0101 20 C16 -2.4497 -2.2284 -0.7247 C.2 1 noname 0.0370 21 N3 1.2227 3.5235 6.7323 N.3 1 noname -0.2977 22 N4 -3.5594 -1.4458 -0.6204 N.2 1 noname -0.2309 23 C17 0.5523 -3.6777 -0.2727 C.1 1 noname -0.0269 24 C18 -2.3902 -3.2479 -1.7681 C.3 1 noname 0.0467 25 C19 0.7150 4.7384 7.4420 C.3 1 noname 0.0097 26 C20 1.5546 -4.5225 -0.4985 C.2 1 noname -0.0258 27 C21 -3.5383 -4.2409 -1.5770 C.3 1 noname -0.0597 28 C22 0.3221 4.5592 8.9175 C.3 1 noname -0.0375 29 C23 1.7408 5.8167 7.8569 C.3 1 noname -0.0375 30 C24 2.7758 -4.3936 0.2335 C.2 1 noname 0.0129 31 C25 1.4408 -5.5741 -1.4680 C.2 1 noname -0.0243 32 C26 1.5079 5.4450 9.3251 C.3 1 noname -0.0503 33 N5 3.7839 -5.2984 -0.0392 N.2 1 noname -0.2633 34 C27 2.4950 -6.4970 -1.7329 C.2 1 noname -0.0315 35 C28 3.6824 -6.3131 -0.9707 C.2 1 noname 0.0173 36 N6 4.7205 -7.1391 -1.1599 N.3 1 noname -0.1209 37 H1 1.2354 -1.3707 1.1144 H 1 noname 0.0660 38 H2 -0.5333 0.4962 5.4833 H 1 noname 0.0631 39 H3 -2.1227 -0.0503 3.6286 H 1 noname 0.0629 40 H4 3.6979 1.1762 6.9134 H 1 noname 0.0449 41 H5 4.1184 2.8596 6.1693 H 1 noname 0.0449 42 H6 2.7148 3.2753 3.8031 H 1 noname 0.0449 43 H7 1.1419 2.2401 3.9394 H 1 noname 0.0449 44 H8 1.8947 1.9711 7.9534 H 1 noname 0.0444 45 H9 2.9298 3.5498 7.9313 H 1 noname 0.0444 46 H10 1.9779 4.7412 5.2393 H 1 noname 0.0444 47 H11 0.2802 3.9695 4.9449 H 1 noname 0.0444 48 H12 -4.5873 0.1553 0.3780 H 1 noname 0.1061 49 H13 -2.5609 -2.7244 -2.7088 H 1 noname 0.0329 50 H14 -1.4574 -3.7881 -1.6066 H 1 noname 0.0329 51 H15 -0.0286 4.9444 6.6722 H 1 noname 0.0467 52 H16 -3.7139 -4.3928 -0.5120 H 1 noname 0.0234 53 H17 -4.4417 -3.8456 -2.0414 H 1 noname 0.0234 54 H18 -3.2774 -5.1919 -2.0414 H 1 noname 0.0234 55 H19 -0.6239 5.0572 9.1299 H 1 noname 0.0282 56 H20 0.4800 3.5295 9.2382 H 1 noname 0.0282 57 H21 2.7468 5.5385 7.5429 H 1 noname 0.0282 58 H22 1.3612 6.8166 7.6467 H 1 noname 0.0282 59 H23 2.9352 -3.6204 0.9850 H 1 noname 0.0853 60 H24 0.5115 -5.6766 -2.0285 H 1 noname 0.0637 61 H25 1.1650 6.3110 9.8912 H 1 noname 0.0268 62 H26 2.3304 4.8377 9.7030 H 1 noname 0.0268 63 H27 2.3992 -7.2928 -2.4716 H 1 noname 0.0656 64 H28 4.5671 -8.1348 -1.2312 H 1 noname 0.1257 65 H29 5.6563 -6.7659 -1.2312 H 1 noname 0.1257 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 29 32 1 36 30 33 1 37 31 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 6 38 1 43 10 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 16 44 1 49 16 45 1 50 17 46 1 51 17 47 1 52 18 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 34 63 1 68 36 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1