@MOLECULE 178367 69 74 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4575 2.0392 -7.5169 F 1 noname -0.1613 2 C1 0.7604 1.7221 -7.1871 C.2 1 noname 0.0309 3 C2 1.6051 0.9860 -8.0760 C.2 1 noname 0.0345 4 C3 1.3008 2.0888 -5.9424 C.2 1 noname 0.0225 5 N1 1.1162 0.9167 -9.3246 N.3 1 noname 0.0296 6 C4 2.9151 0.5087 -7.7409 C.2 1 noname -0.0304 7 C5 2.6561 1.7404 -5.6009 C.2 1 noname -0.0336 8 C6 1.7136 1.5293 -10.3654 C.2 1 noname 0.0131 9 C7 3.4178 0.8831 -6.4714 C.2 1 noname -0.0299 10 C8 3.2407 2.2027 -4.3598 C.2 1 noname 0.0738 11 N2 1.2773 1.4333 -11.6158 N.2 1 noname -0.1843 12 N3 2.7615 2.3733 -10.3338 N.3 1 noname -0.0131 13 N4 2.3892 2.2821 -3.2990 N.2 1 noname -0.2361 14 C9 4.5933 2.5739 -4.1472 C.2 1 noname 0.0416 15 N5 1.9752 2.2537 -12.3337 N.2 1 noname -0.1868 16 C10 2.8999 2.8585 -11.5717 C.2 1 noname -0.0380 17 C11 2.7315 2.6443 -2.0350 C.2 1 noname 0.1040 18 C12 5.5949 2.5680 -5.2468 C.2 1 noname 0.0383 19 C13 5.0068 2.9333 -2.8373 C.2 1 noname 0.1075 20 C14 3.8715 3.8558 -12.0109 C.3 1 noname 0.0458 21 N6 4.0592 2.9508 -1.8338 N.2 1 noname -0.2074 22 N7 1.7676 2.7131 -1.0342 N.3 1 noname -0.0527 23 O1 5.8716 1.5490 -5.9157 O.2 1 noname -0.2883 24 N8 6.2259 3.8706 -5.4705 N.3 1 noname -0.0608 25 O2 6.3391 3.1622 -2.4731 O.3 1 noname -0.2253 26 C15 0.4342 3.2352 -1.4021 C.3 1 noname 0.0325 27 C16 2.1117 2.3158 0.3368 C.3 1 noname 0.0325 28 C17 7.4410 3.8964 -4.6652 C.3 1 noname 0.0353 29 C18 5.7493 4.9024 -6.3050 C.3 1 noname 0.0034 30 C19 7.1462 4.1672 -3.1636 C.3 1 noname 0.0843 31 C20 -0.4188 3.6656 -0.1530 C.3 1 noname 0.0713 32 C21 1.0637 2.8194 1.4038 C.3 1 noname 0.0713 33 C22 6.3216 4.7249 -7.7128 C.3 1 noname -0.0519 34 C23 8.4645 4.3663 -2.4129 C.3 1 noname -0.0342 35 C24 6.3082 5.4470 -3.1393 C.3 1 noname -0.0342 36 O3 0.4799 4.0512 0.9157 O.3 1 noname -0.3721 37 C25 -1.1680 2.4780 0.4754 C.3 1 noname -0.0229 38 C26 -0.1786 1.9132 1.5173 C.3 1 noname -0.0229 39 H1 0.6713 2.6411 -5.2448 H 1 noname 0.0660 40 H2 0.2717 0.3867 -9.4861 H 1 noname 0.1372 41 H3 3.5018 -0.1101 -8.4198 H 1 noname 0.0640 42 H4 4.3945 0.5101 -6.1632 H 1 noname 0.0630 43 H5 3.3349 2.5995 -9.5337 H 1 noname 0.1566 44 H6 4.3290 4.3255 -11.1402 H 1 noname 0.0310 45 H7 4.6429 3.3723 -12.6103 H 1 noname 0.0310 46 H8 3.3679 4.6143 -12.6103 H 1 noname 0.0310 47 H9 0.6364 4.1368 -1.9803 H 1 noname 0.0462 48 H10 -0.0778 2.3928 -1.8672 H 1 noname 0.0462 49 H11 2.0689 1.2267 0.3275 H 1 noname 0.0462 50 H12 3.0546 2.8224 0.5426 H 1 noname 0.0462 51 H13 7.8499 2.8888 -4.7394 H 1 noname 0.0465 52 H14 8.0113 4.7452 -5.0426 H 1 noname 0.0465 53 H15 4.6703 4.7569 -6.3561 H 1 noname 0.0433 54 H16 6.1560 5.8230 -5.8865 H 1 noname 0.0433 55 H17 -1.0809 4.4793 -0.4487 H 1 noname 0.0616 56 H18 1.5783 2.9370 2.3575 H 1 noname 0.0616 57 H19 6.4126 3.6621 -7.9368 H 1 noname 0.0243 58 H20 5.6554 5.1932 -8.4375 H 1 noname 0.0243 59 H21 7.3044 5.1932 -7.7672 H 1 noname 0.0243 60 H22 8.2790 4.3383 -1.3392 H 1 noname 0.0260 61 H23 9.1597 3.5713 -2.6824 H 1 noname 0.0260 62 H24 8.8939 5.3313 -2.6824 H 1 noname 0.0260 63 H25 6.1181 5.7373 -2.1059 H 1 noname 0.0260 64 H26 6.8492 6.2454 -3.6472 H 1 noname 0.0260 65 H27 5.3601 5.2702 -3.6472 H 1 noname 0.0260 66 H28 -2.0305 2.8737 1.0116 H 1 noname 0.0294 67 H29 -1.3068 1.7236 -0.2991 H 1 noname 0.0294 68 H30 0.1090 0.9121 1.1960 H 1 noname 0.0294 69 H31 -0.6123 2.0648 2.5057 H 1 noname 0.0294 @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 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 2 20 15 16 2 21 16 20 1 22 17 21 2 23 17 22 1 24 18 23 2 25 18 24 1 26 19 25 1 27 19 21 1 28 22 26 1 29 22 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 28 30 1 36 29 33 1 37 30 34 1 38 30 35 1 39 31 36 1 40 31 37 1 41 32 38 1 42 32 36 1 43 37 38 1 44 4 39 1 45 5 40 1 46 6 41 1 47 9 42 1 48 12 43 1 49 20 44 1 50 20 45 1 51 20 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 29 53 1 59 29 54 1 60 31 55 1 61 32 56 1 62 33 57 1 63 33 58 1 64 33 59 1 65 34 60 1 66 34 61 1 67 34 62 1 68 35 63 1 69 35 64 1 70 35 65 1 71 37 66 1 72 37 67 1 73 38 68 1 74 38 69 1 @SUBSTRUCTURE 1 noname 1