@MOLECULE 178428 77 81 1 SMALL USER_CHARGES @ATOM 1 F1 8.7775 -7.0512 -3.6050 F 1 noname -0.1609 2 C1 9.0245 -6.5330 -2.4375 C.2 1 noname 0.0317 3 C2 8.1773 -5.5632 -1.9142 C.2 1 noname 0.0381 4 C3 10.1356 -6.9492 -1.7134 C.2 1 noname 0.0078 5 N1 7.1062 -5.1620 -2.6122 N.3 1 noname -0.1111 6 C4 8.4413 -5.0095 -0.6668 C.2 1 noname 0.0099 7 C5 10.3996 -6.3955 -0.4660 C.2 1 noname -0.0153 8 C6 6.2894 -4.2271 -2.1078 C.2 1 noname 0.1219 9 C7 9.5524 -5.4257 0.0572 C.2 1 noname 0.0037 10 O1 6.5268 -3.7292 -0.9860 O.2 1 noname -0.2542 11 N2 5.2183 -3.8259 -2.8058 N.3 1 noname -0.1241 12 O2 9.8088 -4.8880 1.2687 O.3 1 noname -0.2774 13 C8 4.4016 -2.8910 -2.3013 C.2 1 noname -0.0064 14 C9 9.1625 -5.6555 2.2736 C.3 1 noname 0.0423 15 C10 4.9483 -1.9015 -1.4247 C.2 1 noname -0.0248 16 C11 3.0184 -2.9215 -2.6603 C.2 1 noname -0.0248 17 C12 4.0541 -0.9336 -0.8629 C.2 1 noname -0.0200 18 C13 2.1525 -1.9448 -2.0932 C.2 1 noname -0.0200 19 C14 2.6359 -0.9771 -1.1607 C.2 1 noname -0.0274 20 C15 1.6951 -0.0938 -0.5140 C.2 1 noname 0.0738 21 N3 2.1891 1.1094 -0.2064 N.2 1 noname -0.2354 22 C16 0.3375 -0.3062 -0.1270 C.2 1 noname 0.0422 23 C17 1.5304 2.1263 0.3833 C.2 1 noname 0.1041 24 C18 -0.3496 -1.5936 -0.3444 C.2 1 noname 0.0383 25 C19 -0.3575 0.7297 0.5682 C.2 1 noname 0.1076 26 N4 0.2487 1.9316 0.7711 N.2 1 noname -0.2067 27 N5 2.2202 3.2664 0.5410 N.3 1 noname -0.0512 28 O3 -0.7374 -2.0226 -1.4526 O.2 1 noname -0.2883 29 N6 -0.5107 -2.2981 0.9395 N.3 1 noname -0.0608 30 O4 -1.6292 0.5753 1.1015 O.3 1 noname -0.2253 31 C20 2.3544 3.8429 1.8505 C.3 1 noname 0.0380 32 C21 2.9698 3.7626 -0.5859 C.3 1 noname 0.0299 33 C22 -1.7000 -1.8404 1.6910 C.3 1 noname 0.0353 34 C23 0.3705 -3.2975 1.4006 C.3 1 noname 0.0034 35 C24 -1.6371 -0.3749 2.1968 C.3 1 noname 0.0843 36 C25 3.7686 4.5240 2.0578 C.3 1 noname 0.0625 37 C26 2.1512 2.7571 2.9090 C.3 1 noname -0.0468 38 C27 4.4849 3.6533 -0.1955 C.3 1 noname 0.0600 39 C28 1.4895 -2.6521 2.2204 C.3 1 noname -0.0519 40 C29 -2.8368 -0.0968 3.1046 C.3 1 noname -0.0342 41 C30 -0.3066 -0.2150 2.9351 C.3 1 noname -0.0342 42 O5 4.8341 4.0800 1.1631 O.3 1 noname -0.3783 43 H1 10.8000 -7.7097 -2.1237 H 1 noname 0.0654 44 H2 6.9144 -5.5643 -3.5186 H 1 noname 0.1386 45 H3 7.7769 -4.2490 -0.2565 H 1 noname 0.0668 46 H4 11.2709 -6.7219 0.1018 H 1 noname 0.0651 47 H5 5.0265 -4.2282 -3.7121 H 1 noname 0.1385 48 H6 9.2976 -6.7165 2.0635 H 1 noname 0.0535 49 H7 9.5955 -5.4195 3.2457 H 1 noname 0.0535 50 H8 8.0984 -5.4195 2.2829 H 1 noname 0.0535 51 H9 6.0130 -1.8855 -1.1922 H 1 noname 0.0639 52 H10 2.6329 -3.6721 -3.3503 H 1 noname 0.0639 53 H11 4.4544 -0.1611 -0.2062 H 1 noname 0.0630 54 H12 1.1004 -1.9379 -2.3782 H 1 noname 0.0630 55 H13 1.5491 4.5767 1.8831 H 1 noname 0.0493 56 H14 2.7692 3.0746 -1.4072 H 1 noname 0.0459 57 H15 2.7078 4.8163 -0.6812 H 1 noname 0.0459 58 H16 -2.5149 -1.8833 0.9684 H 1 noname 0.0465 59 H17 -1.7245 -2.4730 2.5783 H 1 noname 0.0465 60 H18 -0.2241 -3.9206 2.0686 H 1 noname 0.0433 61 H19 0.8127 -3.7290 0.5026 H 1 noname 0.0433 62 H20 3.6511 5.5800 1.8146 H 1 noname 0.0582 63 H21 4.1216 4.2283 3.0457 H 1 noname 0.0582 64 H22 2.2337 3.1981 3.9024 H 1 noname 0.0247 65 H23 1.1627 2.3135 2.7894 H 1 noname 0.0247 66 H24 2.9123 1.9860 2.7894 H 1 noname 0.0247 67 H25 4.7362 2.5928 -0.2108 H 1 noname 0.0580 68 H26 5.0242 4.3504 -0.8369 H 1 noname 0.0580 69 H27 1.2783 -2.7739 3.2828 H 1 noname 0.0243 70 H28 2.4385 -3.1322 1.9812 H 1 noname 0.0243 71 H29 1.5491 -1.5903 1.9812 H 1 noname 0.0243 72 H30 -2.5277 -0.1685 4.1474 H 1 noname 0.0260 73 H31 -3.2178 0.9051 2.9066 H 1 noname 0.0260 74 H32 -3.6197 -0.8289 2.9066 H 1 noname 0.0260 75 H33 -0.4830 -0.2362 4.0105 H 1 noname 0.0260 76 H34 0.3617 -1.0311 2.6604 H 1 noname 0.0260 77 H35 0.1494 0.7361 2.6604 H 1 noname 0.0260 @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 6 9 2 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 19 1 21 19 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 26 1 33 31 27 1 34 27 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 36 1 39 31 37 1 40 32 38 1 41 33 35 1 42 34 39 1 43 35 40 1 44 35 41 1 45 36 42 1 46 38 42 1 47 4 43 1 48 5 44 1 49 6 45 1 50 7 46 1 51 11 47 1 52 14 48 1 53 14 49 1 54 14 50 1 55 15 51 1 56 16 52 1 57 17 53 1 58 18 54 1 59 31 55 1 60 32 56 1 61 32 57 1 62 33 58 1 63 33 59 1 64 34 60 1 65 34 61 1 66 36 62 1 67 36 63 1 68 37 64 1 69 37 65 1 70 37 66 1 71 38 67 1 72 38 68 1 73 39 69 1 74 39 70 1 75 39 71 1 76 40 72 1 77 40 73 1 78 40 74 1 79 41 75 1 80 41 76 1 81 41 77 1 @SUBSTRUCTURE 1 noname 1