@MOLECULE 116005 65 69 1 SMALL USER_CHARGES @ATOM 1 F1 3.0481 -0.8432 2.9529 F 1 noname -0.1548 2 C1 1.7694 -0.6475 3.0917 C.2 1 noname 0.0796 3 C2 1.2253 -0.1078 4.2968 C.2 1 noname 0.0913 4 C3 0.8542 -0.9618 2.0503 C.2 1 noname 0.0265 5 C4 -0.1644 0.1043 4.5356 C.2 1 noname 0.0796 6 C5 2.1229 0.3552 5.3559 C.2 1 noname 0.0481 7 C6 -0.5560 -0.7470 2.2219 C.2 1 noname 0.0121 8 F2 -0.5963 0.5697 5.6711 F 1 noname -0.1548 9 C7 -1.0542 -0.2155 3.4784 C.2 1 noname 0.0265 10 O1 2.3618 -0.3388 6.3677 O.2 1 noname -0.2877 11 N1 2.7371 1.7010 5.1618 N.3 1 noname -0.0604 12 C8 -1.4995 -1.0603 1.1669 C.2 1 noname 0.0478 13 C9 3.3820 2.1050 6.4397 C.3 1 noname 0.0190 14 C10 1.9672 2.7705 4.4159 C.3 1 noname 0.0190 15 N2 -2.6492 -0.3054 1.1830 N.2 1 noname -0.2213 16 C11 -1.3593 -2.0764 0.1526 C.2 1 noname 0.0415 17 C12 2.3702 2.7809 7.4005 C.3 1 noname 0.0119 18 C13 1.3129 3.8778 5.2841 C.3 1 noname 0.0119 19 C14 -3.6939 -0.4678 0.3227 C.2 1 noname 0.0456 20 C15 -0.3479 -2.9054 -0.0540 C.1 1 noname -0.0100 21 C16 -2.4498 -2.2295 -0.7224 C.2 1 noname 0.0371 22 N3 1.2241 3.5219 6.7343 N.3 1 noname -0.2977 23 N4 -3.5600 -1.4476 -0.6169 N.2 1 noname -0.2300 24 C17 0.5535 -3.6769 -0.2731 C.1 1 noname -0.0269 25 C18 -2.3903 -3.2485 -1.7662 C.3 1 noname 0.0467 26 C19 0.7161 4.7363 7.4449 C.3 1 noname 0.0097 27 C20 1.5562 -4.5210 -0.5000 C.2 1 noname -0.0258 28 C21 -3.5377 -4.2424 -1.5747 C.3 1 noname -0.0597 29 C22 0.3244 4.5561 8.9206 C.3 1 noname -0.0375 30 C23 1.7415 5.8151 7.8595 C.3 1 noname -0.0375 31 C24 2.7778 -4.3915 0.2312 C.2 1 noname 0.0129 32 C25 1.4424 -5.5723 -1.4698 C.2 1 noname -0.0243 33 C26 1.5099 5.4426 9.3277 C.3 1 noname -0.0503 34 N5 3.7864 -5.2955 -0.0426 N.2 1 noname -0.2633 35 C27 2.4971 -6.4943 -1.7358 C.2 1 noname -0.0315 36 C28 3.6849 -6.3099 -0.9744 C.2 1 noname 0.0173 37 N6 4.7234 -7.1351 -1.1646 N.3 1 noname -0.1209 38 H1 1.2360 -1.3700 1.1145 H 1 noname 0.0660 39 H2 -2.1211 -0.0529 3.6316 H 1 noname 0.0660 40 H3 3.7010 1.1762 6.9127 H 1 noname 0.0449 41 H4 4.1198 2.8602 6.1690 H 1 noname 0.0449 42 H5 2.7143 3.2760 3.8040 H 1 noname 0.0449 43 H6 1.1422 2.2396 3.9409 H 1 noname 0.0449 44 H7 1.8980 1.9695 7.9544 H 1 noname 0.0444 45 H8 2.9321 3.5490 7.9321 H 1 noname 0.0444 46 H9 1.9774 4.7408 5.2413 H 1 noname 0.0444 47 H10 0.2800 3.9680 4.9477 H 1 noname 0.0444 48 H11 -4.5882 0.1524 0.3829 H 1 noname 0.1061 49 H12 -2.5621 -2.7247 -2.7066 H 1 noname 0.0329 50 H13 -1.4570 -3.7881 -1.6056 H 1 noname 0.0329 51 H14 -0.0282 4.9421 6.6757 H 1 noname 0.0467 52 H15 -3.7129 -4.3941 -0.5096 H 1 noname 0.0234 53 H16 -4.4415 -3.8478 -2.0389 H 1 noname 0.0234 54 H17 -3.2761 -5.1932 -2.0389 H 1 noname 0.0234 55 H18 -0.6218 5.0534 9.1338 H 1 noname 0.0282 56 H19 0.4832 3.5264 9.2408 H 1 noname 0.0282 57 H20 2.7474 5.5376 7.5446 H 1 noname 0.0282 58 H21 1.3611 6.8148 7.6499 H 1 noname 0.0282 59 H22 2.9373 -3.6185 0.9829 H 1 noname 0.0853 60 H23 0.5128 -5.6751 -2.0296 H 1 noname 0.0637 61 H24 1.1668 6.3082 9.8944 H 1 noname 0.0268 62 H25 2.3330 4.8357 9.7048 H 1 noname 0.0268 63 H26 2.4013 -7.2898 -2.4747 H 1 noname 0.0656 64 H27 4.5706 -8.1309 -1.2363 H 1 noname 0.1257 65 H28 5.6589 -6.7613 -1.2363 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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 29 33 1 36 30 33 1 37 31 34 1 38 32 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 4 38 1 43 9 39 1 44 13 40 1 45 13 41 1 46 14 42 1 47 14 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 18 47 1 52 19 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 35 63 1 68 37 64 1 69 37 65 1 @SUBSTRUCTURE 1 noname 1