@MOLECULE 174498 68 72 1 SMALL USER_CHARGES @ATOM 1 F1 6.2433 3.4621 2.8493 F 1 noname -0.1625 2 C1 5.0405 2.9742 2.7607 C.2 1 noname 0.0406 3 C2 4.2296 3.3653 1.6490 C.2 1 noname 0.0124 4 C3 4.5966 2.0745 3.7796 C.2 1 noname 0.0025 5 C4 2.9099 2.8337 1.5620 C.2 1 noname -0.0078 6 C5 4.7389 4.2820 0.6332 C.3 1 noname 0.0257 7 C6 3.2773 1.5486 3.6727 C.2 1 noname -0.0158 8 C7 2.4144 1.9267 2.5717 C.2 1 noname -0.0301 9 N1 5.9234 3.7015 0.0027 N.3 1 noname -0.3049 10 C8 1.0686 1.4623 2.4569 C.2 1 noname 0.0302 11 C9 6.4333 4.6195 -1.0145 C.3 1 noname -0.0133 12 C10 5.5680 2.4291 -0.6234 C.3 1 noname -0.0133 13 N2 0.4725 1.3596 1.2140 N.2 1 noname -0.2035 14 C11 0.2859 1.1526 3.6185 C.2 1 noname -0.0094 15 C12 -0.8206 0.9914 1.0130 C.2 1 noname 0.0514 16 C13 -1.0371 0.7451 3.4651 C.2 1 noname -0.0134 17 N3 -1.3913 0.9761 -0.2317 N.2 1 noname -0.2299 18 C14 -1.5889 0.6578 2.1603 C.2 1 noname -0.0109 19 C15 -2.7002 0.6175 -0.4277 C.2 1 noname 0.0954 20 C16 -2.9189 0.2833 1.9132 C.2 1 noname 0.0567 21 N4 -3.4045 0.2723 0.6640 N.2 1 noname -0.2366 22 N5 -3.4111 0.5965 -1.5994 N.3 1 noname -0.0528 23 N6 -3.8196 0.0438 2.8411 N.3 1 noname -0.0852 24 C17 -3.3084 1.7173 -2.5173 C.3 1 noname 0.0380 25 C18 -4.3979 -0.4620 -1.8179 C.3 1 noname 0.0299 26 C19 -3.9983 -1.2805 3.3535 C.3 1 noname 0.0365 27 C20 -4.6957 1.1366 3.1028 C.3 1 noname 0.0284 28 C21 -4.7083 2.1989 -3.0224 C.3 1 noname 0.0625 29 C22 -2.4621 1.3810 -3.7560 C.3 1 noname -0.0468 30 C23 -5.8137 0.1513 -2.0339 C.3 1 noname 0.0600 31 C24 -5.5028 -1.5711 3.7026 C.3 1 noname 0.0625 32 C25 -3.1396 -1.4628 4.6066 C.3 1 noname -0.0469 33 C26 -6.1335 0.6738 2.6887 C.3 1 noname 0.0599 34 O1 -5.8474 1.5789 -2.3498 O.3 1 noname -0.3783 35 O2 -6.4922 -0.7131 3.0337 O.3 1 noname -0.3783 36 H1 5.2438 1.7980 4.6119 H 1 noname 0.0653 37 H2 2.2781 3.1214 0.7216 H 1 noname 0.0634 38 H3 3.9731 4.3519 -0.1393 H 1 noname 0.0481 39 H4 5.0684 5.1795 1.1567 H 1 noname 0.0481 40 H5 2.9267 0.8543 4.4363 H 1 noname 0.0630 41 H6 6.9073 5.4727 -0.5291 H 1 noname 0.0394 42 H7 7.1645 4.1030 -1.6363 H 1 noname 0.0394 43 H8 5.6085 4.9673 -1.6363 H 1 noname 0.0394 44 H9 5.3614 1.6890 0.1497 H 1 noname 0.0394 45 H10 4.6817 2.5641 -1.2433 H 1 noname 0.0394 46 H11 6.3961 2.0854 -1.2433 H 1 noname 0.0394 47 H12 0.6991 1.2274 4.6244 H 1 noname 0.0645 48 H13 -1.6281 0.4997 4.3475 H 1 noname 0.0632 49 H14 -2.8106 2.4573 -1.8908 H 1 noname 0.0493 50 H15 -4.1022 -0.9473 -2.7480 H 1 noname 0.0459 51 H16 -4.4226 -1.0324 -0.8894 H 1 noname 0.0459 52 H17 -3.6495 -1.9164 2.5397 H 1 noname 0.0492 53 H18 -4.6708 1.2844 4.1825 H 1 noname 0.0459 54 H19 -4.3779 1.9377 2.4356 H 1 noname 0.0459 55 H20 -4.7903 3.2563 -2.7710 H 1 noname 0.0582 56 H21 -4.8002 1.8765 -4.0596 H 1 noname 0.0582 57 H22 -2.3889 0.2988 -3.8632 H 1 noname 0.0247 58 H23 -2.9335 1.8029 -4.6436 H 1 noname 0.0247 59 H24 -1.4638 1.8029 -3.6394 H 1 noname 0.0247 60 H25 -6.2297 -0.3272 -2.9205 H 1 noname 0.0580 61 H26 -6.3351 0.0777 -1.0795 H 1 noname 0.0580 62 H27 -5.7239 -2.5710 3.3292 H 1 noname 0.0582 63 H28 -5.6285 -1.3445 4.7613 H 1 noname 0.0582 64 H29 -3.0049 -2.5264 4.8032 H 1 noname 0.0247 65 H30 -2.1669 -0.9959 4.4516 H 1 noname 0.0247 66 H31 -3.6352 -0.9959 5.4577 H 1 noname 0.0247 67 H32 -6.8329 1.2800 3.2645 H 1 noname 0.0580 68 H33 -6.1643 0.6929 1.5993 H 1 noname 0.0580 @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 6 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 21 1 26 24 22 1 27 22 25 1 28 26 23 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 30 34 1 38 31 35 1 39 33 35 1 40 4 36 1 41 5 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 11 41 1 46 11 42 1 47 11 43 1 48 12 44 1 49 12 45 1 50 12 46 1 51 14 47 1 52 16 48 1 53 24 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 32 66 1 71 33 67 1 72 33 68 1 @SUBSTRUCTURE 1 noname 1