@MOLECULE 172290 64 68 1 SMALL USER_CHARGES @ATOM 1 F1 6.1869 7.5092 1.2762 F 1 noname -0.1570 2 C1 5.7974 8.0451 2.3959 C.2 1 noname 0.0637 3 C2 4.4291 8.4024 2.6204 C.2 1 noname 0.0393 4 C3 6.7119 8.3042 3.4567 C.2 1 noname 0.0195 5 C4 3.3468 8.0721 1.6785 C.2 1 noname 0.0311 6 C5 3.9650 9.0670 3.7896 C.2 1 noname -0.0003 7 C6 6.2773 8.9132 4.7118 C.2 1 noname -0.0104 8 O1 2.3637 8.8313 1.5388 O.2 1 noname -0.2914 9 N1 3.4531 6.8276 0.9080 N.3 1 noname -0.0634 10 C7 4.9007 9.3126 4.8265 C.2 1 noname -0.0350 11 C8 7.1785 9.1054 5.8660 C.2 1 noname -0.0052 12 C9 2.4478 6.7448 -0.1618 C.3 1 noname 0.0190 13 C10 3.8160 5.5150 1.5129 C.3 1 noname 0.0190 14 C11 7.0255 10.1009 6.9219 C.2 1 noname 0.0144 15 C12 8.2970 8.2043 5.9335 C.2 1 noname -0.0206 16 C13 3.2634 6.1904 -1.3483 C.3 1 noname 0.0121 17 C14 4.7298 4.8811 0.4274 C.3 1 noname 0.0121 18 C15 6.0580 10.9928 7.0885 C.1 1 noname -0.0194 19 C16 8.0065 10.1917 7.9401 C.2 1 noname 0.0216 20 C17 9.2471 8.3285 6.9733 C.2 1 noname -0.0093 21 N2 4.2943 5.1222 -0.9995 N.3 1 noname -0.2932 22 C18 5.1968 11.8163 7.2833 C.1 1 noname -0.0287 23 N3 9.0553 9.3145 7.9076 N.2 1 noname -0.2584 24 C19 7.9005 11.1948 8.9957 C.3 1 noname 0.0440 25 C20 5.5589 5.1359 -1.8085 C.3 1 noname 0.0566 26 C21 4.2419 12.7237 7.4763 C.2 1 noname -0.0258 27 C22 7.8255 10.4979 10.3557 C.3 1 noname -0.0597 28 C23 5.4214 5.2278 -3.3269 C.3 1 noname 0.0646 29 C24 6.3338 6.4553 -1.9391 C.3 1 noname 0.0646 30 C25 3.5839 13.3148 6.3527 C.2 1 noname 0.0129 31 C26 3.8456 13.1258 8.7944 C.2 1 noname -0.0244 32 O2 5.8974 6.5802 -3.2967 O.3 1 noname -0.3778 33 N4 2.5961 14.2482 6.6083 N.2 1 noname -0.2633 34 C27 2.8235 14.0910 9.0346 C.2 1 noname -0.0315 35 C28 2.2100 14.6402 7.8733 C.2 1 noname 0.0172 36 N5 1.2400 15.5543 8.0115 N.3 1 noname -0.1209 37 H1 7.7569 8.0332 3.3062 H 1 noname 0.0660 38 H2 2.9250 9.3784 3.8878 H 1 noname 0.0631 39 H3 4.5554 9.8177 5.7285 H 1 noname 0.0629 40 H4 1.7102 6.0005 0.1384 H 1 noname 0.0449 41 H5 2.1322 7.7618 -0.3945 H 1 noname 0.0449 42 H6 4.4136 5.7161 2.4020 H 1 noname 0.0449 43 H7 2.9028 4.9252 1.5920 H 1 noname 0.0449 44 H8 8.4259 7.4189 5.1887 H 1 noname 0.0645 45 H9 2.5414 5.6906 -1.9940 H 1 noname 0.0444 46 H10 3.8419 7.0329 -1.7272 H 1 noname 0.0444 47 H11 5.6950 5.3798 0.5159 H 1 noname 0.0444 48 H12 4.6593 3.8021 0.5653 H 1 noname 0.0444 49 H13 10.1148 7.6737 7.0534 H 1 noname 0.0839 50 H14 8.8320 11.7602 8.9665 H 1 noname 0.0329 51 H15 6.9497 11.7021 8.8328 H 1 noname 0.0329 52 H16 5.9504 4.2640 -1.2845 H 1 noname 0.0515 53 H17 7.8334 9.4175 10.2113 H 1 noname 0.0234 54 H18 8.6834 10.7898 10.9614 H 1 noname 0.0234 55 H19 6.9061 10.7898 10.8633 H 1 noname 0.0234 56 H20 6.1474 4.5892 -3.8300 H 1 noname 0.0583 57 H21 4.3751 5.2087 -3.6319 H 1 noname 0.0583 58 H22 5.8864 7.2419 -1.3315 H 1 noname 0.0583 59 H23 7.4107 6.2895 -1.9092 H 1 noname 0.0583 60 H24 3.8303 13.0589 5.3222 H 1 noname 0.0853 61 H25 4.3444 12.6771 9.6535 H 1 noname 0.0637 62 H26 2.5302 14.3898 10.0410 H 1 noname 0.0656 63 H27 1.4743 16.5354 8.0635 H 1 noname 0.1257 64 H28 0.2746 15.2623 8.0635 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 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 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 15 44 1 49 16 45 1 50 16 46 1 51 17 47 1 52 17 48 1 53 20 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 27 53 1 58 27 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 31 61 1 66 34 62 1 67 36 63 1 68 36 64 1 @SUBSTRUCTURE 1 noname 1