@MOLECULE FDBD00222 124 127 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl 11.7116 -1.1661 2.5460 Cl 1 UNK -0.1191 2 O 6.2140 -1.7586 -0.7631 O.3 1 UNK -0.3336 3 O1 5.7342 -5.3662 -0.5365 O.3 1 UNK -0.3771 4 O2 4.5183 -2.3062 1.4658 O.3 1 UNK -0.3771 5 O3 6.8776 -1.8289 -3.0060 O.3 1 UNK -0.3583 6 O4 5.5674 1.1005 -0.6345 O.3 1 UNK -0.4553 7 O5 8.4994 -0.5107 -0.1914 O.2 1 UNK -0.2814 8 O6 10.4878 1.5805 2.0510 O.3 1 UNK -0.3783 9 O7 9.5241 -0.5358 -3.2644 O.2 1 UNK -0.2666 10 O8 5.0541 4.1851 -1.2060 O.3 1 UNK -0.3910 11 O9 6.0030 1.1182 -2.7865 O.2 1 UNK -0.2487 12 O10 2.1659 3.7099 2.4326 O.2 1 UNK -0.2967 13 N 8.6651 1.3819 -2.4458 N.am 1 UNK -0.2815 14 C 5.3670 -2.9171 -0.7174 C.3 1 UNK 0.1144 15 C1 8.0220 -3.2997 -1.4712 C.3 1 UNK 0.0206 16 C2 6.1166 -4.0836 -0.0238 C.3 1 UNK 0.0874 17 C3 7.6480 -3.9129 -0.1102 C.3 1 UNK -0.0162 18 C4 7.3339 -1.9250 -1.6529 C.3 1 UNK 0.2402 19 C5 4.1162 -2.5722 0.1157 C.3 1 UNK 0.0872 20 C6 3.4059 -1.3501 -0.5077 C.3 1 UNK -0.0212 21 C7 1.9584 -1.2363 0.0062 C.3 1 UNK -0.0378 22 C8 9.5532 -3.2387 -1.6403 C.3 1 UNK -0.0570 23 C9 8.2579 -0.7788 -1.3552 C.2 1 UNK 0.2760 24 C10 7.2525 -0.2216 2.8566 C.3 1 UNK -0.0201 25 C11 7.7594 2.0103 -1.4856 C.3 1 UNK 0.1233 26 C12 8.1676 0.8884 2.3032 C.3 1 UNK -0.0189 27 C13 7.6517 -1.5937 2.2814 C.3 1 UNK -0.0453 28 C14 9.6424 0.5881 2.6446 C.3 1 UNK 0.0750 29 C15 1.3214 0.0694 -0.5056 C.3 1 UNK -0.0293 30 C16 8.8594 0.0419 -2.4193 C.2 1 UNK 0.2883 31 C17 9.1134 -1.8953 2.6638 C.3 1 UNK -0.0337 32 C18 10.0416 -0.8002 2.1007 C.3 1 UNK 0.0601 33 C19 7.6883 3.5192 -1.7984 C.3 1 UNK -0.0238 34 C20 9.3379 2.1500 -3.4809 C.3 1 UNK 0.0159 35 C21 5.9864 1.5524 0.6618 C.3 1 UNK 0.1288 36 C22 5.6136 3.0316 0.9035 C.3 1 UNK 0.0236 37 C23 7.3348 3.7452 -3.2833 C.3 1 UNK -0.0494 38 C24 8.3307 3.0440 -4.2340 C.3 1 UNK -0.0370 39 C25 1.1313 -2.4397 -0.4838 C.3 1 UNK -0.0620 40 C26 5.7829 0.0138 2.6406 C.2 1 UNK -0.0784 41 C27 5.2194 0.7715 1.6941 C.2 1 UNK -0.0360 42 C28 4.5128 3.5407 -0.0511 C.3 1 UNK 0.0681 43 C29 6.3841 1.3925 -1.6603 C.2 1 UNK 0.3284 44 C30 0.4915 0.7049 0.5756 C.2 1 UNK -0.0756 45 C31 4.3578 -5.6284 -0.2435 C.3 1 UNK 0.0369 46 C32 3.3797 -2.2463 2.3301 C.3 1 UNK 0.0369 47 C33 3.5693 4.5018 0.6927 C.3 1 UNK 0.0328 48 C34 1.6269 2.8912 0.2530 C.3 1 UNK 0.0356 49 C35 6.8390 3.9613 0.9858 C.3 1 UNK -0.0564 50 C36 0.6313 1.9869 0.9233 C.2 1 UNK -0.0749 51 C37 3.7228 0.8750 1.6328 C.3 1 UNK -0.0403 52 C38 2.4235 3.7007 1.2398 C.2 1 UNK 0.1425 53 C39 -0.5205 -0.1708 1.2568 C.3 1 UNK -0.0438 54 C40 0.9111 3.8206 -0.7445 C.3 1 UNK -0.0429 55 C41 10.2272 2.8638 2.6288 C.3 1 UNK 0.0369 56 C42 0.6294 3.0524 -2.0491 C.3 1 UNK -0.0644 57 H 6.2808 -2.5687 -3.1993 H 1 UNK 0.2132 58 H1 5.6474 3.5734 -1.6693 H 1 UNK 0.2098 59 H2 5.0945 -3.2062 -1.7109 H 1 UNK 0.0649 60 H3 7.6576 -3.9306 -2.2549 H 1 UNK 0.0355 61 H4 5.8273 -4.0455 1.0056 H 1 UNK 0.0623 62 H5 7.9793 -3.2660 0.6751 H 1 UNK 0.0295 63 H6 8.1188 -4.8684 -0.0091 H 1 UNK 0.0295 64 H7 3.4283 -3.3918 0.1180 H 1 UNK 0.0623 65 H8 3.3926 -1.4577 -1.5722 H 1 UNK 0.0294 66 H9 3.9389 -0.4652 -0.2288 H 1 UNK 0.0294 67 H10 1.9701 -1.2281 1.0761 H 1 UNK 0.0302 68 H11 9.9718 -2.6165 -0.8771 H 1 UNK 0.0234 69 H12 9.7900 -2.8324 -2.6014 H 1 UNK 0.0234 70 H13 9.9605 -4.2249 -1.5598 H 1 UNK 0.0234 71 H14 7.4028 -0.2046 3.9159 H 1 UNK 0.0344 72 H15 8.1018 1.8649 -0.4824 H 1 UNK 0.0616 73 H16 7.8885 1.8253 2.7383 H 1 UNK 0.0296 74 H17 8.0587 0.9306 1.2396 H 1 UNK 0.0296 75 H18 7.5564 -1.5769 1.2158 H 1 UNK 0.0271 76 H19 7.0110 -2.3520 2.6807 H 1 UNK 0.0271 77 H20 9.7574 0.6011 3.7083 H 1 UNK 0.0610 78 H21 0.6975 -0.1486 -1.3471 H 1 UNK 0.0312 79 H22 2.0988 0.7470 -0.7909 H 1 UNK 0.0312 80 H23 9.3975 -2.8438 2.2582 H 1 UNK 0.0280 81 H24 9.2008 -1.9162 3.7300 H 1 UNK 0.0280 82 H25 9.9485 -0.7806 1.0349 H 1 UNK 0.0491 83 H26 8.6372 3.9675 -1.5898 H 1 UNK 0.0288 84 H27 6.9293 3.9643 -1.1895 H 1 UNK 0.0288 85 H28 9.7987 1.4779 -4.1743 H 1 UNK 0.0465 86 H29 10.0774 2.7731 -3.0228 H 1 UNK 0.0465 87 H30 7.0472 1.4264 0.7234 H 1 UNK 0.0785 88 H31 5.1759 3.0645 1.8793 H 1 UNK 0.0362 89 H32 7.3481 4.7960 -3.4845 H 1 UNK 0.0266 90 H33 6.3652 3.3274 -3.4572 H 1 UNK 0.0266 91 H34 7.7794 2.4364 -4.9208 H 1 UNK 0.0280 92 H35 8.8870 3.8049 -4.7404 H 1 UNK 0.0280 93 H36 1.1174 -2.4510 -1.5536 H 1 UNK 0.0233 94 H37 0.1302 -2.3583 -0.1150 H 1 UNK 0.0233 95 H38 1.5717 -3.3457 -0.1232 H 1 UNK 0.0233 96 H39 5.1399 -0.4608 3.2935 H 1 UNK 0.0575 97 H40 3.9641 2.6860 -0.3877 H 1 UNK 0.0601 98 H41 4.0870 -6.5880 -0.6318 H 1 UNK 0.0524 99 H42 3.7471 -4.8753 -0.6960 H 1 UNK 0.0524 100 H43 4.2105 -5.6179 0.8163 H 1 UNK 0.0524 101 H44 3.7017 -2.0472 3.3309 H 1 UNK 0.0524 102 H45 2.8608 -3.1816 2.3018 H 1 UNK 0.0524 103 H46 2.7251 -1.4652 2.0040 H 1 UNK 0.0524 104 H47 3.2018 5.2450 0.0163 H 1 UNK 0.0367 105 H48 4.0913 4.9924 1.4875 H 1 UNK 0.0367 106 H49 2.3187 2.2666 -0.2725 H 1 UNK 0.0420 107 H50 7.3355 3.9818 0.0382 H 1 UNK 0.0234 108 H51 7.5126 3.5981 1.7336 H 1 UNK 0.0234 109 H52 6.5201 4.9498 1.2428 H 1 UNK 0.0234 110 H53 0.0370 2.3684 1.6758 H 1 UNK 0.0578 111 H54 3.4425 1.5157 0.8230 H 1 UNK 0.0276 112 H55 3.3554 1.2806 2.5522 H 1 UNK 0.0276 113 H56 3.3040 -0.0976 1.4795 H 1 UNK 0.0276 114 H57 -0.4784 -1.1554 0.8399 H 1 UNK 0.0274 115 H58 -1.4994 0.2362 1.1120 H 1 UNK 0.0274 116 H59 -0.3048 -0.2173 2.3038 H 1 UNK 0.0274 117 H60 1.5334 4.6652 -0.9550 H 1 UNK 0.0272 118 H61 -0.0126 4.1555 -0.3208 H 1 UNK 0.0272 119 H62 10.8648 3.5946 2.1768 H 1 UNK 0.0524 120 H63 10.4175 2.8265 3.6811 H 1 UNK 0.0524 121 H64 9.2045 3.1297 2.4605 H 1 UNK 0.0524 122 H65 1.5533 2.7177 -2.4725 H 1 UNK 0.0230 123 H66 0.1323 3.6978 -2.7428 H 1 UNK 0.0230 124 H67 0.0069 2.2080 -1.8385 H 1 UNK 0.0230 @BOND 1 2 14 1 2 18 2 1 3 3 45 1 4 4 46 1 5 35 6 1 6 6 43 1 7 23 7 2 8 8 55 1 9 30 9 2 10 43 11 2 11 52 12 2 12 25 13 1 13 13 30 am 14 13 34 1 15 14 16 1 16 14 19 1 17 15 17 1 18 18 15 1 19 15 22 1 20 16 3 1 21 17 16 1 22 18 5 1 23 23 18 1 24 19 4 1 25 19 20 1 26 20 21 1 27 21 29 1 28 21 39 1 29 30 23 1 30 24 26 1 31 24 27 1 32 40 24 1 33 25 33 1 34 43 25 1 35 26 28 1 36 27 31 1 37 28 8 1 38 28 32 1 39 29 44 1 40 31 32 1 41 32 1 1 42 33 37 1 43 34 38 1 44 36 35 1 45 35 41 1 46 42 36 1 47 36 49 1 48 37 38 1 49 41 40 2 50 41 51 1 51 42 10 1 52 47 42 1 53 44 50 2 54 44 53 1 55 47 52 1 56 50 48 1 57 48 52 1 58 48 54 1 59 54 56 1 60 5 57 1 61 10 58 1 62 14 59 1 63 15 60 1 64 16 61 1 65 17 62 1 66 17 63 1 67 19 64 1 68 20 65 1 69 20 66 1 70 21 67 1 71 22 68 1 72 22 69 1 73 22 70 1 74 24 71 1 75 25 72 1 76 26 73 1 77 26 74 1 78 27 75 1 79 27 76 1 80 28 77 1 81 29 78 1 82 29 79 1 83 31 80 1 84 31 81 1 85 32 82 1 86 33 83 1 87 33 84 1 88 34 85 1 89 34 86 1 90 35 87 1 91 36 88 1 92 37 89 1 93 37 90 1 94 38 91 1 95 38 92 1 96 39 93 1 97 39 94 1 98 39 95 1 99 40 96 1 100 42 97 1 101 45 98 1 102 45 99 1 103 45 100 1 104 46 101 1 105 46 102 1 106 46 103 1 107 47 104 1 108 47 105 1 109 48 106 1 110 49 107 1 111 49 108 1 112 49 109 1 113 50 110 1 114 51 111 1 115 51 112 1 116 51 113 1 117 53 114 1 118 53 115 1 119 53 116 1 120 54 117 1 121 54 118 1 122 55 119 1 123 55 120 1 124 55 121 1 125 56 122 1 126 56 123 1 127 56 124 1