@MOLECULE 245546 68 72 1 SMALL USER_CHARGES @ATOM 1 F1 0.2702 2.6222 -2.0616 F 1 noname -0.1601 2 C1 0.1414 1.8872 -0.9959 C.2 1 noname 0.0513 3 C2 0.1143 2.5391 0.2860 C.2 1 noname 0.0217 4 C3 0.0345 0.4808 -1.1542 C.2 1 noname 0.0438 5 C4 0.2161 3.9703 0.4430 C.2 1 noname -0.0181 6 C5 -0.0207 1.7296 1.4528 C.2 1 noname 0.0023 7 C6 -0.0987 -0.2864 0.0370 C.2 1 noname 0.0379 8 C7 -0.3101 4.8530 -0.5609 C.2 1 noname 0.0231 9 C8 0.8390 4.5955 1.5885 C.2 1 noname -0.0131 10 C9 -0.1124 0.3282 1.3391 C.2 1 noname 0.0149 11 N1 -0.2269 -1.6436 -0.0792 N.2 1 noname -0.2400 12 N2 -0.1848 6.2077 -0.3914 N.2 1 noname -0.2215 13 C10 0.9587 5.9986 1.7562 C.2 1 noname 0.0092 14 C11 -0.2396 -0.5376 2.4562 C.2 1 noname 0.0298 15 C12 -0.3771 -2.4986 0.9745 C.2 1 noname 0.0273 16 C13 0.4171 6.7846 0.7028 C.2 1 noname 0.0633 17 N3 -0.2466 -0.3463 3.7941 N.3 1 noname -0.1045 18 C14 -0.3836 -1.9127 2.2585 C.2 1 noname 0.0322 19 O1 0.4953 8.1303 0.7781 O.3 1 noname -0.2416 20 C15 -0.4274 -1.5569 4.3772 C.2 1 noname 0.1303 21 C16 -0.0141 0.9152 4.4351 C.3 1 noname 0.0261 22 N4 -0.5126 -2.5112 3.4441 N.3 1 noname -0.1059 23 C17 1.7027 8.5688 0.1730 C.3 1 noname 0.0563 24 O2 -0.5033 -1.7528 5.6094 O.2 1 noname -0.2510 25 C18 1.4677 1.1959 4.6430 C.3 1 noname -0.0101 26 C19 -0.6756 1.2366 5.7787 C.3 1 noname -0.0340 27 C20 -0.7029 -3.8899 3.6705 C.3 1 noname 0.0008 28 C21 1.7914 10.0938 0.2583 C.3 1 noname -0.0162 29 C22 1.4169 2.4935 5.4387 C.3 1 noname 0.0588 30 C23 0.1404 2.4223 6.3046 C.3 1 noname -0.0252 31 C24 3.0924 10.5663 -0.3937 C.3 1 noname -0.0002 32 O3 2.5566 2.5768 6.2815 O.3 1 noname -0.3812 33 N5 3.1771 12.0236 -0.3122 N.3 1 noname -0.3092 34 C25 2.5092 3.7867 7.0234 C.3 1 noname 0.0359 35 C26 4.4203 12.4751 -0.9352 C.3 1 noname -0.0136 36 C27 2.0383 12.6178 -1.0104 C.3 1 noname -0.0136 37 H1 0.0538 0.0142 -2.1391 H 1 noname 0.0676 38 H2 -0.0541 2.1869 2.4416 H 1 noname 0.0637 39 H3 -0.8093 4.4915 -1.4599 H 1 noname 0.0846 40 H4 1.2462 3.9659 2.3796 H 1 noname 0.0631 41 H5 1.4330 6.4411 2.6322 H 1 noname 0.0667 42 H6 -0.4839 -3.5698 0.8031 H 1 noname 0.0857 43 H7 -0.5193 1.4818 3.6529 H 1 noname 0.0477 44 H8 2.5028 8.1494 0.7830 H 1 noname 0.0573 45 H9 1.6177 8.2938 -0.8783 H 1 noname 0.0573 46 H10 1.8811 0.4150 5.2813 H 1 noname 0.0309 47 H11 1.9196 1.4028 3.6729 H 1 noname 0.0309 48 H12 -1.6891 1.5856 5.5808 H 1 noname 0.0284 49 H13 -0.5111 0.3909 6.4465 H 1 noname 0.0284 50 H14 -0.7294 -4.0817 4.7432 H 1 noname 0.0404 51 H15 -1.6449 -4.2051 3.2217 H 1 noname 0.0404 52 H16 0.1184 -4.4486 3.2217 H 1 noname 0.0404 53 H17 0.9749 10.4907 -0.3449 H 1 noname 0.0303 54 H18 1.8600 10.3463 1.3164 H 1 noname 0.0303 55 H19 1.4761 3.3807 4.8083 H 1 noname 0.0603 56 H20 -0.4385 3.3253 6.1111 H 1 noname 0.0293 57 H21 0.4469 2.1789 7.3220 H 1 noname 0.0293 58 H22 3.9184 10.1836 0.2057 H 1 noname 0.0431 59 H23 3.0334 10.3280 -1.4557 H 1 noname 0.0431 60 H24 2.5181 3.5598 8.0895 H 1 noname 0.0529 61 H25 3.3759 4.3994 6.7751 H 1 noname 0.0529 62 H26 1.5973 4.3297 6.7751 H 1 noname 0.0529 63 H27 5.1409 12.7368 -0.1604 H 1 noname 0.0394 64 H28 4.8272 11.6760 -1.5549 H 1 noname 0.0394 65 H29 4.2196 13.3490 -1.5549 H 1 noname 0.0394 66 H30 1.3202 12.9925 -0.2810 H 1 noname 0.0394 67 H31 2.3845 13.4410 -1.6353 H 1 noname 0.0394 68 H32 1.5611 11.8629 -1.6353 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 7 10 1 12 8 12 1 13 9 13 2 14 10 14 2 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 14 18 1 20 15 18 2 21 16 19 1 22 17 20 1 23 21 17 1 24 18 22 1 25 19 23 1 26 20 24 2 27 20 22 1 28 21 25 1 29 21 26 1 30 22 27 1 31 23 28 1 32 29 25 1 33 26 30 1 34 28 31 1 35 29 32 1 36 29 30 1 37 31 33 1 38 32 34 1 39 33 35 1 40 33 36 1 41 4 37 1 42 6 38 1 43 8 39 1 44 9 40 1 45 13 41 1 46 15 42 1 47 21 43 1 48 23 44 1 49 23 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 34 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 72 36 68 1 @SUBSTRUCTURE 1 noname 1