@MOLECULE 178293 81 86 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4475 2.4164 -7.5863 F 1 noname -0.1579 2 C1 0.7260 1.9668 -7.2494 C.2 1 noname 0.0542 3 C2 1.4467 1.0998 -8.1295 C.2 1 noname 0.0417 4 C3 1.3068 2.3348 -5.9965 C.2 1 noname 0.0296 5 N1 0.9566 0.9060 -9.4155 N.3 1 noname -0.1114 6 C4 2.6824 0.4694 -7.7041 C.2 1 noname -0.0111 7 C5 2.5897 1.8022 -5.6330 C.2 1 noname -0.0137 8 C6 1.8589 0.9249 -10.5248 C.2 1 noname 0.1220 9 C7 3.2508 0.8220 -6.4584 C.2 1 noname -0.0241 10 C8 3.2287 2.2433 -4.4149 C.2 1 noname 0.0740 11 O1 2.9858 1.4383 -10.3543 O.2 1 noname -0.2541 12 N2 1.5543 0.3953 -11.8122 N.3 1 noname -0.1227 13 N3 2.4196 2.3900 -3.3291 N.2 1 noname -0.2347 14 C9 4.6309 2.5148 -4.2131 C.2 1 noname 0.0430 15 C10 2.4778 0.2996 -12.8313 C.2 1 noname -0.0061 16 C11 2.8059 2.7469 -2.0801 C.2 1 noname 0.1041 17 C12 5.6167 2.4584 -5.3272 C.2 1 noname 0.0384 18 C13 5.0830 2.8469 -2.9096 C.2 1 noname 0.1077 19 C14 1.9054 -0.0766 -14.0893 C.2 1 noname -0.0103 20 C15 3.8995 0.5510 -12.6972 C.2 1 noname -0.0349 21 N4 4.1524 2.9412 -1.9145 N.2 1 noname -0.2059 22 N5 1.8570 2.8846 -1.0972 N.3 1 noname -0.0527 23 O2 5.7514 1.4571 -6.0632 O.2 1 noname -0.2883 24 N6 6.4180 3.6799 -5.4883 N.3 1 noname -0.0608 25 O3 6.4078 2.9906 -2.5251 O.3 1 noname -0.2253 26 C16 2.7713 -0.1822 -15.2182 C.2 1 noname 0.0316 27 C17 4.7369 0.4346 -13.8455 C.2 1 noname -0.0004 28 C18 0.5519 3.4780 -1.4560 C.3 1 noname 0.0325 29 C19 2.1771 2.4611 0.2626 C.3 1 noname 0.0325 30 C20 7.6052 3.7556 -4.6113 C.3 1 noname 0.0353 31 C21 6.0815 4.6969 -6.4051 C.3 1 noname 0.0034 32 C22 7.2206 4.0143 -3.1352 C.3 1 noname 0.0843 33 N7 4.1119 0.0808 -15.0176 N.2 1 noname -0.2672 34 N8 2.3019 -0.5234 -16.4261 N.3 1 noname -0.1024 35 C23 -0.2729 3.9505 -0.2034 C.3 1 noname 0.0713 36 C24 1.1628 3.0130 1.3369 C.3 1 noname 0.0713 37 C25 5.1688 5.7175 -5.7223 C.3 1 noname -0.0519 38 C26 8.4900 4.2193 -2.3059 C.3 1 noname -0.0342 39 C27 6.3585 5.2782 -3.1457 C.3 1 noname -0.0342 40 C28 2.5695 0.5128 -17.3441 C.3 1 noname -0.0073 41 C29 2.9325 -1.7083 -16.8579 C.3 1 noname -0.0073 42 O4 0.6443 4.2827 0.8682 O.3 1 noname -0.3721 43 C30 -1.0903 2.8062 0.4233 C.3 1 noname -0.0229 44 C31 -0.1247 2.1708 1.4468 C.3 1 noname -0.0229 45 H1 0.7780 3.0130 -5.3267 H 1 noname 0.0660 46 H2 -0.0340 0.7547 -9.5413 H 1 noname 0.1386 47 H3 3.1862 -0.2727 -8.3233 H 1 noname 0.0640 48 H4 4.1795 0.3478 -6.1410 H 1 noname 0.0630 49 H5 0.6216 0.0657 -12.0160 H 1 noname 0.1385 50 H6 0.8383 -0.2773 -14.1850 H 1 noname 0.0673 51 H7 4.3367 0.8263 -11.7375 H 1 noname 0.0655 52 H8 5.8127 0.6091 -13.8281 H 1 noname 0.0840 53 H9 0.7995 4.3689 -2.0331 H 1 noname 0.0462 54 H10 -0.0061 2.6651 -1.9208 H 1 noname 0.0462 55 H11 2.0734 1.3762 0.2427 H 1 noname 0.0462 56 H12 3.1479 2.9121 0.4681 H 1 noname 0.0462 57 H13 8.0602 2.7661 -4.6545 H 1 noname 0.0465 58 H14 8.1627 4.6273 -4.9540 H 1 noname 0.0465 59 H15 7.0228 5.1908 -6.6464 H 1 noname 0.0433 60 H16 5.5097 4.2008 -7.1893 H 1 noname 0.0433 61 H17 -0.8859 4.8021 -0.4989 H 1 noname 0.0616 62 H18 1.6884 3.0956 2.2883 H 1 noname 0.0616 63 H19 5.2578 5.6180 -4.6405 H 1 noname 0.0243 64 H20 5.4626 6.7241 -6.0200 H 1 noname 0.0243 65 H21 4.1358 5.5375 -6.0200 H 1 noname 0.0243 66 H22 8.2415 4.1792 -1.2454 H 1 noname 0.0260 67 H23 9.2083 3.4339 -2.5408 H 1 noname 0.0260 68 H24 8.9244 5.1910 -2.5408 H 1 noname 0.0260 69 H25 6.1498 5.5842 -2.1205 H 1 noname 0.0260 70 H26 6.8910 6.0770 -3.6620 H 1 noname 0.0260 71 H27 5.4205 5.0740 -3.6620 H 1 noname 0.0260 72 H28 2.8057 1.4277 -16.8007 H 1 noname 0.0398 73 H29 3.4165 0.2334 -17.9707 H 1 noname 0.0398 74 H30 1.6931 0.6784 -17.9707 H 1 noname 0.0398 75 H31 3.2429 -2.2914 -15.9908 H 1 noname 0.0398 76 H32 2.2354 -2.2929 -17.4583 H 1 noname 0.0398 77 H33 3.8067 -1.4566 -17.4583 H 1 noname 0.0398 78 H34 -1.9192 3.2503 0.9744 H 1 noname 0.0294 79 H35 -1.2863 2.0696 -0.3558 H 1 noname 0.0294 80 H36 0.1068 1.1618 1.1057 H 1 noname 0.0294 81 H37 -0.5419 2.3276 2.4415 H 1 noname 0.0294 @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 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 43 1 47 36 44 1 48 36 42 1 49 43 44 1 50 4 45 1 51 5 46 1 52 6 47 1 53 9 48 1 54 12 49 1 55 19 50 1 56 20 51 1 57 27 52 1 58 28 53 1 59 28 54 1 60 29 55 1 61 29 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 35 61 1 67 36 62 1 68 37 63 1 69 37 64 1 70 37 65 1 71 38 66 1 72 38 67 1 73 38 68 1 74 39 69 1 75 39 70 1 76 39 71 1 77 40 72 1 78 40 73 1 79 40 74 1 80 41 75 1 81 41 76 1 82 41 77 1 83 43 78 1 84 43 79 1 85 44 80 1 86 44 81 1 @SUBSTRUCTURE 1 noname 1