@MOLECULE FDBD01682 108 111 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.1535 -10.9214 -0.3051 C.3 1 UNK -0.0603 2 C1 -0.2557 -10.2847 1.6834 C.3 1 UNK -0.0603 3 C2 -1.8903 11.4255 -0.5668 C.3 1 UNK -0.0603 4 C3 -0.4389 11.0595 1.4587 C.3 1 UNK -0.0603 5 C4 -4.4134 -7.1472 -0.8566 C.3 1 UNK 0.0834 6 C5 3.3838 7.4769 -0.0037 C.3 1 UNK 0.0834 7 C6 4.1303 -8.5395 -1.6050 C.3 1 UNK -0.0350 8 C7 -4.6847 8.8213 -1.5038 C.3 1 UNK -0.0350 9 C8 4.7064 -8.0024 -0.2770 C.3 1 UNK -0.0258 10 C9 -5.1468 8.3264 -0.1161 C.3 1 UNK -0.0258 11 C10 -0.2334 -1.6722 0.1579 C.ar 1 UNK -0.0534 12 C11 1.7208 -0.2559 0.2011 C.ar 1 UNK -0.0534 13 C12 0.0106 2.0901 0.2543 C.ar 1 UNK -0.0534 14 C13 -1.9295 0.6622 0.1025 C.ar 1 UNK -0.0534 15 C14 0.5824 -2.8062 0.1934 C.ar 1 UNK -0.0519 16 C15 2.5388 -1.3879 0.2327 C.ar 1 UNK -0.0519 17 C16 -0.8162 3.2166 0.2884 C.ar 1 UNK -0.0519 18 C17 -2.7577 1.7863 0.1333 C.ar 1 UNK -0.0519 19 C18 2.6072 -8.6792 -1.4180 C.3 1 UNK 0.0155 20 C19 -3.1576 9.0148 -1.4292 C.3 1 UNK 0.0155 21 C20 4.2377 -3.8465 0.3390 C.ar 1 UNK 0.0293 22 C21 -4.4933 4.1935 0.2495 C.ar 1 UNK 0.0293 23 C22 -0.0873 -10.1347 0.1588 C.3 1 UNK -0.0155 24 C23 -0.5850 10.7900 -0.0516 C.3 1 UNK -0.0155 25 C24 0.3298 -0.3927 0.1778 C.ar 1 UNK -0.0178 26 C25 -0.5415 0.8076 0.1774 C.ar 1 UNK -0.0178 27 C26 1.9713 -2.6650 0.2448 C.ar 1 UNK 0.0019 28 C27 -2.2046 3.0649 0.2412 C.ar 1 UNK 0.0019 29 C28 2.8407 -3.8616 0.3148 C.ar 1 UNK 0.0889 30 C29 -3.0981 4.2440 0.3069 C.ar 1 UNK 0.0889 31 C30 3.5227 -7.4455 0.5374 C.3 1 UNK 0.0839 32 C31 -3.8937 7.7994 0.6095 C.3 1 UNK 0.0839 33 C32 -0.0372 -8.6408 -0.2509 C.3 1 UNK 0.1357 34 C33 -0.4860 9.2737 -0.3575 C.3 1 UNK 0.1357 35 C34 3.5141 -5.9223 0.4445 C.ar 1 UNK 0.1284 36 C35 -3.8334 6.2810 0.4693 C.ar 1 UNK 0.1284 37 C36 1.1483 -7.9796 0.4171 C.2 1 UNK 0.2412 38 C37 -1.5807 8.5321 0.3778 C.2 1 UNK 0.2412 39 C38 -2.3079 -8.3955 -0.3503 C.2 1 UNK 0.3839 40 C39 1.7965 9.2547 -0.4956 C.2 1 UNK 0.3839 41 N 4.6070 -5.1397 0.4205 N.ar 1 UNK -0.3462 42 N1 -4.9015 5.4726 0.3554 N.ar 1 UNK -0.3462 43 N2 2.4243 -5.1403 0.3699 N.ar 1 UNK -0.2306 44 N3 -2.7196 5.5298 0.4336 N.ar 1 UNK -0.2306 45 N4 -1.2395 -7.9587 0.1986 N.2 1 UNK -0.2035 46 N5 0.7891 8.7689 0.1236 N.2 1 UNK -0.2035 47 N6 2.3834 -8.0353 -0.1398 N.am 1 UNK -0.2897 48 N7 -2.8336 8.4530 -0.1340 N.am 1 UNK -0.2897 49 O 0.9529 -7.4021 1.4752 O.2 1 UNK -0.2732 50 O1 -1.2968 8.0156 1.4474 O.2 1 UNK -0.2732 51 O2 -2.3469 -9.3164 -1.2006 O.2 1 UNK -0.4658 52 O3 1.7223 10.0789 -1.4379 O.2 1 UNK -0.4658 53 O4 -3.5161 -7.8060 0.0254 O.2 1 UNK -0.4532 54 O5 3.0585 8.8493 -0.0972 O.2 1 UNK -0.4532 55 Cl 17.7214 2.0565 -0.0840 Cl 1 UNK -0.1454 56 Cl1 -0.4416 -24.6807 -0.4075 Cl 1 UNK -0.1454 57 H 1.0649 -11.9419 0.0040 H 1 UNK 0.0233 58 H1 2.0315 -10.4919 0.1303 H 1 UNK 0.0233 59 H2 1.2259 -10.8768 -1.3717 H 1 UNK 0.0233 60 H3 -0.2872 -11.3234 1.9383 H 1 UNK 0.0233 61 H4 -1.1668 -9.8145 1.9896 H 1 UNK 0.0233 62 H5 0.5700 -9.8203 2.1808 H 1 UNK 0.0233 63 H6 -1.8987 12.4680 -0.3261 H 1 UNK 0.0233 64 H7 -2.7274 10.9459 -0.1040 H 1 UNK 0.0233 65 H8 -1.9515 11.3040 -1.6281 H 1 UNK 0.0233 66 H9 -0.5108 12.1112 1.6419 H 1 UNK 0.0233 67 H10 0.5127 10.7033 1.7942 H 1 UNK 0.0233 68 H11 -1.2171 10.5511 1.9886 H 1 UNK 0.0233 69 H12 -5.2579 -6.7901 -0.3051 H 1 UNK 0.0661 70 H13 -4.7427 -7.8335 -1.6085 H 1 UNK 0.0661 71 H14 -3.9156 -6.3216 -1.3207 H 1 UNK 0.0661 72 H15 4.3988 7.3721 0.3183 H 1 UNK 0.0661 73 H16 3.2642 7.0159 -0.9619 H 1 UNK 0.0661 74 H17 2.7347 7.0038 0.7032 H 1 UNK 0.0661 75 H18 4.5606 -9.4924 -1.8324 H 1 UNK 0.0281 76 H19 4.3542 -7.8743 -2.4126 H 1 UNK 0.0281 77 H20 -5.1614 9.7497 -1.7401 H 1 UNK 0.0281 78 H21 -4.9429 8.1157 -2.2657 H 1 UNK 0.0281 79 H22 5.4157 -7.2254 -0.4721 H 1 UNK 0.0288 80 H23 5.2083 -8.7785 0.2622 H 1 UNK 0.0288 81 H24 -5.8661 7.5419 -0.2257 H 1 UNK 0.0288 82 H25 -5.6077 9.1165 0.4390 H 1 UNK 0.0288 83 H26 -1.2589 -1.7799 0.1167 H 1 UNK 0.0624 84 H27 2.1450 0.6849 0.1949 H 1 UNK 0.0624 85 H28 1.0356 2.2057 0.2861 H 1 UNK 0.0624 86 H29 -2.3441 -0.2796 0.0241 H 1 UNK 0.0624 87 H30 0.1592 -3.7473 0.1817 H 1 UNK 0.0624 88 H31 3.5651 -1.2808 0.2472 H 1 UNK 0.0624 89 H32 -0.4016 4.1597 0.3484 H 1 UNK 0.0624 90 H33 -3.7818 1.6722 0.0762 H 1 UNK 0.0624 91 H34 2.3148 -9.7080 -1.3883 H 1 UNK 0.0465 92 H35 2.0399 -8.2478 -2.2161 H 1 UNK 0.0465 93 H36 -2.8963 10.0513 -1.4775 H 1 UNK 0.0465 94 H37 -2.6292 8.5549 -2.2380 H 1 UNK 0.0465 95 H38 4.8553 -3.0205 0.3023 H 1 UNK 0.0829 96 H39 -5.0853 3.3543 0.1476 H 1 UNK 0.0829 97 H40 -0.9393 -10.5510 -0.3369 H 1 UNK 0.0321 98 H41 0.2248 11.2496 -0.5787 H 1 UNK 0.0321 99 H42 3.5453 -7.6733 1.5826 H 1 UNK 0.0581 100 H43 -3.8519 7.9971 1.6602 H 1 UNK 0.0581 101 H44 0.0424 -8.5804 -1.3162 H 1 UNK 0.0646 102 H45 -0.5796 9.1272 -1.4133 H 1 UNK 0.0646 103 H46 5.5363 -5.4626 0.4570 H 1 UNK 0.1666 104 H47 -5.8398 5.7704 0.3502 H 1 UNK 0.1666 105 H48 -1.5545 -9.7341 -1.4755 H 1 UNK 0.2969 106 H49 0.8850 10.3765 -1.7351 H 1 UNK 0.2969 107 H50 19.0514 2.0565 -0.0840 H 1 UNK 0.1454 108 H51 0.8884 -24.6807 -0.4075 H 1 UNK 0.1454 @BOND 1 9 7 1 2 10 8 1 3 11 15 ar 4 12 16 ar 5 17 13 ar 6 18 14 ar 7 19 7 1 8 20 8 1 9 23 1 1 10 23 2 1 11 24 3 1 12 24 4 1 13 25 11 ar 14 25 12 ar 15 13 26 ar 16 14 26 ar 17 26 25 1 18 15 27 ar 19 16 27 ar 20 28 17 ar 21 28 18 ar 22 29 21 ar 23 27 29 1 24 30 22 ar 25 30 28 1 26 31 9 1 27 35 31 1 28 32 10 1 29 32 36 1 30 33 23 1 31 33 45 1 32 34 24 1 33 46 34 1 34 37 33 1 35 34 38 1 36 39 51 1 37 40 52 1 38 21 41 ar 39 35 41 ar 40 42 22 ar 41 36 42 ar 42 29 43 ar 43 43 35 ar 44 44 30 ar 45 36 44 ar 46 45 39 2 47 40 46 2 48 47 19 1 49 31 47 1 50 47 37 am 51 48 20 1 52 48 32 1 53 38 48 am 54 37 49 2 55 38 50 2 56 53 5 1 57 39 53 1 58 54 6 1 59 54 40 1 60 1 57 1 61 1 58 1 62 1 59 1 63 2 60 1 64 2 61 1 65 2 62 1 66 3 63 1 67 3 64 1 68 3 65 1 69 4 66 1 70 4 67 1 71 4 68 1 72 5 69 1 73 5 70 1 74 5 71 1 75 6 72 1 76 6 73 1 77 6 74 1 78 7 75 1 79 7 76 1 80 8 77 1 81 8 78 1 82 9 79 1 83 9 80 1 84 10 81 1 85 10 82 1 86 11 83 1 87 12 84 1 88 13 85 1 89 14 86 1 90 15 87 1 91 16 88 1 92 17 89 1 93 18 90 1 94 19 91 1 95 19 92 1 96 20 93 1 97 20 94 1 98 21 95 1 99 22 96 1 100 23 97 1 101 24 98 1 102 31 99 1 103 32 100 1 104 33 101 1 105 34 102 1 106 41 103 1 107 42 104 1 108 51 105 1 109 52 106 1 110 55 107 1 111 56 108 1