@MOLECULE 178270 76 81 1 SMALL USER_CHARGES @ATOM 1 F1 3.9872 5.1787 4.2903 F 1 noname -0.1579 2 C1 4.2803 5.3659 3.0366 C.2 1 noname 0.0542 3 C2 5.3976 6.2199 2.6649 C.2 1 noname 0.0417 4 C3 3.5105 4.7370 2.0189 C.2 1 noname 0.0296 5 N1 6.1486 6.9692 3.5378 N.3 1 noname -0.1114 6 C4 5.8136 6.3658 1.3097 C.2 1 noname -0.0111 7 C5 3.8617 4.9568 0.6364 C.2 1 noname -0.0137 8 C6 5.5650 7.4692 4.7230 C.2 1 noname 0.1219 9 C7 5.0371 5.7206 0.3098 C.2 1 noname -0.0241 10 C8 3.0681 4.3992 -0.4376 C.2 1 noname 0.0741 11 O1 4.3173 7.4604 4.7971 O.2 1 noname -0.2541 12 N2 6.2755 7.9767 5.8276 N.3 1 noname -0.1232 13 N3 2.5313 3.1771 -0.1652 N.2 1 noname -0.2341 14 C9 2.7876 4.9771 -1.7215 C.2 1 noname 0.0434 15 C10 5.6326 8.2011 7.0247 C.2 1 noname -0.0051 16 C11 1.7619 2.4706 -1.0159 C.2 1 noname 0.1044 17 C12 3.2542 6.3269 -2.1280 C.2 1 noname 0.0385 18 C13 1.9913 4.2315 -2.6277 C.2 1 noname 0.1078 19 C14 6.4772 8.8687 7.9605 C.2 1 noname -0.0092 20 C15 4.2674 7.8221 7.3547 C.2 1 noname -0.0127 21 N4 1.5301 3.0143 -2.2384 N.2 1 noname -0.2053 22 N5 1.2096 1.2826 -0.6256 N.3 1 noname -0.0489 23 O2 4.4592 6.6478 -2.2143 O.2 1 noname -0.2883 24 N6 2.1384 7.2478 -2.4189 N.3 1 noname -0.0608 25 O3 1.6567 4.6281 -3.9056 O.3 1 noname -0.2253 26 C16 5.9390 9.1735 9.2428 C.2 1 noname 0.0056 27 C17 3.7779 8.1483 8.6499 C.2 1 noname 0.0012 28 C18 0.2079 1.1586 0.4006 C.3 1 noname 0.0412 29 C19 1.3514 0.0312 -1.3116 C.3 1 noname 0.0412 30 C20 1.6249 7.1414 -3.8015 C.3 1 noname 0.0353 31 C21 1.6114 8.1451 -1.4675 C.3 1 noname 0.0034 32 C22 0.8625 5.8224 -4.0697 C.3 1 noname 0.0843 33 N7 4.6350 8.8028 9.5115 N.2 1 noname -0.2641 34 C23 6.7442 9.8605 10.2485 C.3 1 noname 0.0324 35 C24 0.7837 0.2232 1.5302 C.3 1 noname 0.0628 36 C25 -0.9037 0.4617 -0.4252 C.3 1 noname -0.0332 37 C26 2.0279 -0.9833 -0.3078 C.3 1 noname 0.0628 38 C27 -0.1455 -0.2839 -1.5622 C.3 1 noname -0.0332 39 C28 0.4791 7.4638 -0.6963 C.3 1 noname -0.0519 40 C29 0.2721 5.8524 -5.4809 C.3 1 noname -0.0342 41 C30 -0.2367 5.7472 -3.0081 C.3 1 noname -0.0342 42 O4 1.2870 -1.0390 0.9640 O.3 1 noname -0.3780 43 H1 2.6694 4.1000 2.2926 H 1 noname 0.0660 44 H2 7.1162 7.1500 3.3115 H 1 noname 0.1386 45 H3 6.6951 6.9507 1.0470 H 1 noname 0.0640 46 H4 5.3498 5.8134 -0.7303 H 1 noname 0.0630 47 H5 7.2619 8.1831 5.7602 H 1 noname 0.1385 48 H6 7.5019 9.1374 7.7037 H 1 noname 0.0658 49 H7 3.6233 7.3035 6.6446 H 1 noname 0.0655 50 H8 2.7672 7.9019 8.9754 H 1 noname 0.0839 51 H9 -0.0845 2.1056 0.8541 H 1 noname 0.0496 52 H10 1.9566 0.0804 -2.2168 H 1 noname 0.0496 53 H11 0.9001 7.9497 -3.8984 H 1 noname 0.0465 54 H12 2.5125 7.1266 -4.4340 H 1 noname 0.0465 55 H13 2.4273 8.3399 -0.7716 H 1 noname 0.0433 56 H14 1.1833 8.9624 -2.0480 H 1 noname 0.0433 57 H15 6.4060 9.5720 11.2437 H 1 noname 0.0295 58 H16 7.7914 9.5841 10.1262 H 1 noname 0.0295 59 H17 6.6362 10.9382 10.1262 H 1 noname 0.0295 60 H18 1.6590 0.7161 1.9533 H 1 noname 0.0583 61 H19 -0.0458 -0.0637 2.1765 H 1 noname 0.0583 62 H20 -1.3697 -0.2888 0.2132 H 1 noname 0.0284 63 H21 -1.5125 1.2403 -0.8848 H 1 noname 0.0284 64 H22 1.9376 -1.9820 -0.7350 H 1 noname 0.0583 65 H23 3.0102 -0.5880 -0.0491 H 1 noname 0.0583 66 H24 -0.4272 0.1766 -2.5092 H 1 noname 0.0284 67 H25 -0.2885 -1.3541 -1.4128 H 1 noname 0.0284 68 H26 0.6541 7.5691 0.3744 H 1 noname 0.0243 69 H27 -0.4705 7.9311 -0.9569 H 1 noname 0.0243 70 H28 0.4472 6.4059 -0.9569 H 1 noname 0.0243 71 H29 0.1242 4.8320 -5.8346 H 1 noname 0.0260 72 H30 -0.6852 6.3732 -5.4632 H 1 noname 0.0260 73 H31 0.9569 6.3732 -6.1502 H 1 noname 0.0260 74 H32 0.2136 5.7780 -2.0160 H 1 noname 0.0260 75 H33 -0.9142 6.5929 -3.1260 H 1 noname 0.0260 76 H34 -0.7927 4.8171 -3.1260 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 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 26 34 1 36 27 33 1 37 28 35 1 38 28 36 1 39 29 37 1 40 29 38 1 41 30 32 1 42 31 39 1 43 32 40 1 44 32 41 1 45 35 42 1 46 36 38 1 47 37 42 1 48 4 43 1 49 5 44 1 50 6 45 1 51 9 46 1 52 12 47 1 53 19 48 1 54 20 49 1 55 27 50 1 56 28 51 1 57 29 52 1 58 30 53 1 59 30 54 1 60 31 55 1 61 31 56 1 62 34 57 1 63 34 58 1 64 34 59 1 65 35 60 1 66 35 61 1 67 36 62 1 68 36 63 1 69 37 64 1 70 37 65 1 71 38 66 1 72 38 67 1 73 39 68 1 74 39 69 1 75 39 70 1 76 40 71 1 77 40 72 1 78 40 73 1 79 41 74 1 80 41 75 1 81 41 76 1 @SUBSTRUCTURE 1 noname 1