@MOLECULE 172300 68 71 1 SMALL USER_CHARGES @ATOM 1 F1 5.8251 -0.9764 2.3595 F 1 noname -0.1570 2 C1 4.5362 -0.9868 2.5363 C.2 1 noname 0.0637 3 C2 3.9307 -0.3733 3.6801 C.2 1 noname 0.0393 4 C3 3.6602 -1.6086 1.6019 C.2 1 noname 0.0195 5 C4 4.6885 0.4291 4.6607 C.2 1 noname 0.0311 6 C5 2.5379 -0.4358 3.9657 C.2 1 noname -0.0003 7 C6 2.2100 -1.6294 1.7998 C.2 1 noname -0.0104 8 O1 4.3629 0.4322 5.8676 O.2 1 noname -0.2914 9 N1 5.8308 1.2230 4.1932 N.3 1 noname -0.0634 10 C7 1.6925 -1.0635 3.0153 C.2 1 noname -0.0350 11 C8 1.2732 -2.1772 0.7982 C.2 1 noname -0.0056 12 C9 6.7212 1.7074 5.2684 C.3 1 noname 0.0190 13 C10 5.8363 2.0560 2.9558 C.3 1 noname 0.0190 14 C11 -0.0687 -2.6864 1.0549 C.2 1 noname 0.0128 15 C12 1.7571 -2.1906 -0.5525 C.2 1 noname -0.0214 16 C13 8.1236 1.3101 4.7466 C.3 1 noname 0.0121 17 C14 7.2211 1.7347 2.3193 C.3 1 noname 0.0121 18 C15 -0.7323 -2.7202 2.1969 C.1 1 noname -0.0197 19 C16 -0.8205 -3.2402 -0.0081 C.2 1 noname 0.0203 20 C17 0.9703 -2.7454 -1.5880 C.2 1 noname -0.0096 21 N2 8.3564 1.7024 3.3084 N.3 1 noname -0.2958 22 C18 -1.3811 -2.7650 3.2137 C.1 1 noname -0.0302 23 N3 -0.2635 -3.2463 -1.2564 N.2 1 noname -0.2600 24 C19 -2.1536 -3.7896 0.2217 C.3 1 noname 0.0381 25 C20 9.4581 0.9129 2.7601 C.3 1 noname 0.0127 26 C21 -2.0805 -2.8081 4.3495 C.2 1 noname -0.0362 27 C22 10.7276 1.1758 3.5725 C.3 1 noname -0.0472 28 C23 9.1052 -0.5741 2.8325 C.3 1 noname -0.0472 29 C24 9.6942 1.3106 1.3017 C.3 1 noname -0.0472 30 C25 -1.5800 -2.1539 5.5184 C.2 1 noname 0.0136 31 C26 -3.3320 -3.5033 4.4368 C.2 1 noname -0.0279 32 N4 -2.3426 -2.2333 6.6707 N.2 1 noname -0.2744 33 C27 -0.3125 -1.4296 5.4972 C.3 1 noname 0.0383 34 C28 -4.1022 -3.5725 5.6357 C.2 1 noname -0.0443 35 C29 -3.5464 -2.8997 6.7605 C.2 1 noname 0.0140 36 N5 -4.2050 -2.9144 7.9274 N.3 1 noname -0.1210 37 H1 4.1057 -2.0751 0.7232 H 1 noname 0.0660 38 H2 2.1306 -0.0153 4.8851 H 1 noname 0.0631 39 H3 0.6237 -1.1119 3.2233 H 1 noname 0.0629 40 H4 6.6477 2.7947 5.2911 H 1 noname 0.0449 41 H5 6.5003 1.1274 6.1644 H 1 noname 0.0449 42 H6 5.0528 1.6744 2.3011 H 1 noname 0.0449 43 H7 5.8271 3.1012 3.2651 H 1 noname 0.0449 44 H8 2.7348 -1.7741 -0.7949 H 1 noname 0.0645 45 H9 8.8437 1.8879 5.3260 H 1 noname 0.0444 46 H10 8.1611 0.2209 4.7608 H 1 noname 0.0444 47 H11 7.1534 0.7189 1.9297 H 1 noname 0.0444 48 H12 7.4515 2.5617 1.6477 H 1 noname 0.0444 49 H13 1.3088 -2.7863 -2.6233 H 1 noname 0.0839 50 H14 -2.3357 -3.8647 1.2938 H 1 noname 0.0296 51 H15 -2.8992 -3.1343 -0.2285 H 1 noname 0.0296 52 H16 -2.2210 -4.7800 -0.2285 H 1 noname 0.0296 53 H17 10.4949 1.1276 4.6362 H 1 noname 0.0249 54 H18 11.4768 0.4221 3.3299 H 1 noname 0.0249 55 H19 11.1158 2.1651 3.3299 H 1 noname 0.0249 56 H20 9.0326 -0.8800 3.8762 H 1 noname 0.0249 57 H21 8.1498 -0.7454 2.3364 H 1 noname 0.0249 58 H22 9.8817 -1.1564 2.3364 H 1 noname 0.0249 59 H23 9.7930 0.4127 0.6917 H 1 noname 0.0249 60 H24 8.8504 1.9012 0.9450 H 1 noname 0.0249 61 H25 10.6075 1.9012 1.2295 H 1 noname 0.0249 62 H26 -3.7169 -4.0038 3.5482 H 1 noname 0.0637 63 H27 0.0159 -1.2420 6.5195 H 1 noname 0.0296 64 H28 0.4380 -2.0258 4.9782 H 1 noname 0.0296 65 H29 -0.4451 -0.4803 4.9782 H 1 noname 0.0296 66 H30 -5.0523 -4.1040 5.6889 H 1 noname 0.0656 67 H31 -3.6914 -2.9200 8.7970 H 1 noname 0.1257 68 H32 -5.2149 -2.9200 7.9373 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 25 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 30 32 1 35 30 33 1 36 31 34 2 37 32 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 6 38 1 42 10 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 20 49 1 53 24 50 1 54 24 51 1 55 24 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 29 60 1 64 29 61 1 65 31 62 1 66 33 63 1 67 33 64 1 68 33 65 1 69 34 66 1 70 36 67 1 71 36 68 1 @SUBSTRUCTURE 1 noname 1