@MOLECULE 116169 74 78 1 SMALL USER_CHARGES @ATOM 1 F1 -5.4002 -2.4893 5.2956 F 1 noname -0.1568 2 C1 -4.4756 -1.5810 5.4085 C.2 1 noname 0.0676 3 C2 -3.0839 -1.8964 5.3271 C.2 1 noname 0.0465 4 C3 -4.7822 -0.2126 5.6204 C.2 1 noname 0.0321 5 C4 -2.8240 -3.3378 5.2141 C.2 1 noname 0.0320 6 C5 -2.0462 -0.9060 5.4017 C.2 1 noname 0.0036 7 C6 -3.7578 0.8183 5.7418 C.2 1 noname -0.0001 8 O1 -3.7654 -4.1595 5.2461 O.2 1 noname -0.2914 9 N1 -1.4315 -3.7962 5.0623 N.3 1 noname -0.0646 10 C7 -2.3840 0.4399 5.6171 C.2 1 noname -0.0217 11 C8 -4.0583 2.2197 5.9650 C.2 1 noname 0.0476 12 C9 -0.2795 -3.3341 5.8388 C.3 1 noname 0.0143 13 C10 -1.0520 -4.8987 4.1880 C.3 1 noname 0.0068 14 N2 -2.9986 3.1139 6.0911 N.2 1 noname -0.2222 15 C11 -5.3895 2.7628 6.0568 C.2 1 noname 0.0406 16 C12 0.7219 -3.2988 4.6916 C.3 1 noname 0.0114 17 C13 0.4560 -4.6314 3.9773 C.3 1 noname -0.0305 18 C14 -3.1714 4.4528 6.2893 C.2 1 noname 0.0454 19 C15 -6.4850 2.0785 5.9599 C.1 1 noname -0.0101 20 C16 -5.5401 4.1473 6.2619 C.2 1 noname 0.0370 21 C17 2.1296 -2.9048 5.1090 C.3 1 noname 0.0163 22 C18 0.7438 -2.0732 3.7668 C.3 1 noname 0.0163 23 N3 -4.4400 4.9403 6.3700 N.2 1 noname -0.2309 24 C19 -7.3975 1.3108 5.8555 C.1 1 noname -0.0269 25 C20 -6.8748 4.7312 6.3586 C.3 1 noname 0.0467 26 N4 2.0812 -1.7055 4.2513 N.3 1 noname -0.0272 27 C21 -8.3727 0.4433 5.7387 C.2 1 noname -0.0258 28 C22 -7.0585 5.7698 5.2503 C.3 1 noname -0.0597 29 C23 2.9203 -0.6888 4.0107 C.2 1 noname 0.0529 30 C24 -8.4579 -0.6834 6.6042 C.2 1 noname 0.0129 31 C25 -9.3771 0.7004 4.7695 C.2 1 noname -0.0243 32 O2 2.5962 0.2123 3.2073 O.2 1 noname -0.2514 33 O3 4.1156 -0.6377 4.6361 O.3 1 noname -0.1960 34 N5 -9.5642 -1.4787 6.4389 N.2 1 noname -0.2633 35 C26 -10.5023 -0.1383 4.6274 C.2 1 noname -0.0315 36 C27 5.0048 0.4397 4.3811 C.3 1 noname 0.0710 37 C28 -10.5616 -1.2542 5.5114 C.2 1 noname 0.0173 38 C29 6.2775 0.2579 5.2106 C.3 1 noname -0.0357 39 C30 4.3307 1.7588 4.7639 C.3 1 noname -0.0357 40 C31 5.3643 0.4634 2.8941 C.3 1 noname -0.0357 41 N6 -11.6005 -2.0977 5.4415 N.3 1 noname -0.1209 42 H1 -5.8365 0.0547 5.6921 H 1 noname 0.0660 43 H2 -0.9960 -1.1775 5.2941 H 1 noname 0.0631 44 H3 -1.5890 1.1823 5.6868 H 1 noname 0.0629 45 H4 -0.4759 -2.3209 6.1893 H 1 noname 0.0442 46 H5 -0.0002 -4.1120 6.5494 H 1 noname 0.0442 47 H6 -1.1771 -5.8228 4.7523 H 1 noname 0.0436 48 H7 -1.5761 -4.7625 3.2421 H 1 noname 0.0436 49 H8 1.0102 -5.4065 4.5065 H 1 noname 0.0287 50 H9 0.6220 -4.4740 2.9115 H 1 noname 0.0287 51 H10 -2.3137 5.1191 6.3814 H 1 noname 0.1061 52 H11 2.1551 -2.6144 6.1593 H 1 noname 0.0443 53 H12 2.8612 -3.6140 4.7217 H 1 noname 0.0443 54 H13 0.7948 -2.3737 2.7202 H 1 noname 0.0443 55 H14 0.0132 -1.3297 4.0853 H 1 noname 0.0443 56 H15 -7.5730 3.9167 6.1655 H 1 noname 0.0329 57 H16 -6.9029 5.2587 7.3120 H 1 noname 0.0329 58 H17 -7.2163 5.2619 4.2989 H 1 noname 0.0234 59 H18 -7.9231 6.3938 5.4768 H 1 noname 0.0234 60 H19 -6.1671 6.3938 5.1856 H 1 noname 0.0234 61 H20 -7.7101 -0.9262 7.3591 H 1 noname 0.0853 62 H21 -9.2816 1.5670 4.1153 H 1 noname 0.0637 63 H22 -11.2740 0.0625 3.8843 H 1 noname 0.0656 64 H23 6.0281 0.2935 6.2711 H 1 noname 0.0259 65 H24 6.7296 -0.7058 4.9759 H 1 noname 0.0259 66 H25 6.9814 1.0563 4.9759 H 1 noname 0.0259 67 H26 4.2876 1.8431 5.8498 H 1 noname 0.0259 68 H27 4.9046 2.5915 4.3573 H 1 noname 0.0259 69 H28 3.3196 1.7815 4.3573 H 1 noname 0.0259 70 H29 5.4533 -0.5586 2.5256 H 1 noname 0.0259 71 H30 4.5827 0.9827 2.3396 H 1 noname 0.0259 72 H31 6.3128 0.9827 2.7579 H 1 noname 0.0259 73 H32 -12.5433 -1.7365 5.4151 H 1 noname 0.1257 74 H33 -11.4406 -3.0946 5.4151 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 16 22 1 23 16 17 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 26 1 30 24 27 1 31 25 28 1 32 26 29 1 33 27 30 2 34 27 31 1 35 29 32 2 36 29 33 1 37 30 34 1 38 31 35 2 39 33 36 1 40 34 37 2 41 35 37 1 42 36 38 1 43 36 39 1 44 36 40 1 45 37 41 1 46 4 42 1 47 6 43 1 48 10 44 1 49 12 45 1 50 12 46 1 51 13 47 1 52 13 48 1 53 17 49 1 54 17 50 1 55 18 51 1 56 21 52 1 57 21 53 1 58 22 54 1 59 22 55 1 60 25 56 1 61 25 57 1 62 28 58 1 63 28 59 1 64 28 60 1 65 30 61 1 66 31 62 1 67 35 63 1 68 38 64 1 69 38 65 1 70 38 66 1 71 39 67 1 72 39 68 1 73 39 69 1 74 40 70 1 75 40 71 1 76 40 72 1 77 41 73 1 78 41 74 1 @SUBSTRUCTURE 1 noname 1