@MOLECULE FDBD00509 160 165 0 0 0 SMALL USER_CHARGES @ATOM 1 O 16.1413 -6.0996 0.8892 O.2 1 UNK -0.2735 2 O1 18.5961 -6.3353 -0.8828 O.2 1 UNK -0.2738 3 O2 14.3166 -5.0400 -1.0293 O.2 1 UNK -0.2738 4 O3 23.3449 -6.1793 -0.1060 O.2 1 UNK -0.2743 5 O4 10.5776 -2.9120 1.0977 O.2 1 UNK -0.2741 6 O5 0.5530 10.6915 1.7759 O.2 1 UNK -0.2738 7 O6 -2.0079 14.0596 0.6696 O.2 1 UNK -0.2758 8 O7 0.7566 6.4647 -0.0541 O.2 1 UNK -0.2738 9 O8 5.3479 5.3156 0.9177 O.2 1 UNK -0.2738 10 O9 9.8171 0.2174 1.4673 O.2 1 UNK -0.2738 11 O10 5.7633 1.6758 -0.6437 O.2 1 UNK -0.2737 12 O11 4.3929 0.7405 2.3489 O.3 1 UNK -0.3927 13 O12 11.5702 6.0217 0.0445 O.3 1 UNK -0.5068 14 N 17.0922 -8.0926 0.4258 N.am 1 UNK -0.2884 15 N1 13.6301 -6.8458 0.1614 N.am 1 UNK -0.3025 16 N2 20.3287 -6.3909 0.5734 N.am 1 UNK -0.3052 17 N3 12.3427 -3.4480 -0.2218 N.am 1 UNK -0.3027 18 N4 12.5127 -9.5554 -0.6342 N.pl3 1 UNK -0.1138 19 N5 22.7674 -4.4558 1.2289 N.am 1 UNK -0.3280 20 N6 -1.7499 11.8715 1.2474 N.am 1 UNK -0.3040 21 N7 0.3143 9.0434 0.2410 N.am 1 UNK -0.3021 22 N8 10.3364 -0.6330 -0.5650 N.am 1 UNK -0.3052 23 N9 2.9733 6.5310 0.3942 N.am 1 UNK -0.3022 24 N10 4.4229 3.2479 1.0148 N.am 1 UNK -0.3006 25 N11 7.5387 1.3502 0.7238 N.am 1 UNK -0.3021 26 N12 12.4052 -9.9998 1.5583 N.pl3 1 UNK -0.2893 27 N13 14.1794 -10.7030 0.3760 N.pl3 1 UNK -0.2893 28 N14 2.7104 1.0997 -1.9292 N.ar 1 UNK -0.3604 29 N15 1.5288 11.5119 -1.1686 N.ar 1 UNK -0.3481 30 N16 2.6279 12.8723 0.0801 N.ar 1 UNK -0.2440 31 C 18.3565 -7.7176 1.0250 C.3 1 UNK 0.1023 32 C1 19.1133 -9.0604 1.0420 C.3 1 UNK -0.0243 33 C2 18.3233 -10.0518 0.1591 C.3 1 UNK -0.0350 34 C3 16.9524 -9.4162 -0.1442 C.3 1 UNK 0.0156 35 C4 16.0622 -7.2182 0.4066 C.2 1 UNK 0.2365 36 C5 14.7718 -7.6566 -0.2328 C.3 1 UNK 0.0997 37 C6 19.1024 -6.7505 0.1479 C.2 1 UNK 0.2340 38 C7 14.9092 -7.7865 -1.7637 C.3 1 UNK -0.0230 39 C8 13.5674 -8.2138 -2.3911 C.3 1 UNK -0.0165 40 C9 12.2615 -4.8556 0.1267 C.3 1 UNK 0.0996 41 C10 13.5013 -5.5866 -0.3033 C.2 1 UNK 0.2340 42 C11 11.0380 -5.4986 -0.5546 C.3 1 UNK -0.0236 43 C12 13.1835 -9.6297 -1.9198 C.3 1 UNK 0.1048 44 C13 21.1020 -5.4580 -0.2249 C.3 1 UNK 0.0879 45 C14 10.1265 -6.1479 0.5037 C.3 1 UNK -0.0446 46 C15 8.8326 -6.6355 -0.1733 C.3 1 UNK -0.0626 47 C16 10.8418 -7.3478 1.1530 C.3 1 UNK -0.0626 48 C17 22.5043 -5.3968 0.3048 C.2 1 UNK 0.2277 49 C18 11.4596 -2.5862 0.3190 C.2 1 UNK 0.2308 50 C19 -1.5136 10.5815 0.6297 C.3 1 UNK 0.0998 51 C20 -1.6039 10.8854 -0.8824 C.3 1 UNK -0.0177 52 C21 11.6063 -1.1488 -0.0873 C.3 1 UNK 0.0882 53 C22 -1.6643 12.4193 -1.0360 C.3 1 UNK 0.0261 54 C23 1.6815 8.5862 0.4236 C.3 1 UNK 0.1048 55 C24 3.0987 5.0964 0.2103 C.3 1 UNK 0.1034 56 C25 13.0351 -10.0863 0.4247 C.cat 1 UNK 0.3765 57 C26 -0.1208 10.1102 0.9400 C.2 1 UNK 0.2340 58 C27 2.9519 4.7209 -1.2765 C.3 1 UNK 0.0013 59 C28 -1.8258 12.8894 0.3771 C.2 1 UNK 0.2137 60 C29 2.5989 9.2839 -0.6012 C.3 1 UNK 0.0160 61 C30 1.7609 7.0975 0.2326 C.2 1 UNK 0.2343 62 C31 2.6220 3.2369 -1.3856 C.ar 1 UNK -0.0201 63 C32 8.2533 0.5703 -0.2748 C.3 1 UNK 0.1034 64 C33 4.3984 4.5676 0.7462 C.2 1 UNK 0.2343 65 C34 9.5389 0.0336 0.2928 C.2 1 UNK 0.2341 66 C35 1.5557 2.5883 -0.7691 C.ar 1 UNK 0.0029 67 C36 5.6500 2.6492 1.5085 C.3 1 UNK 0.1226 68 C37 2.4400 10.7964 -0.4886 C.ar 1 UNK 0.0375 69 C38 8.5567 1.4347 -1.5164 C.3 1 UNK -0.0007 70 C39 1.6365 1.2510 -1.1325 C.ar 1 UNK 0.0467 71 C40 3.3348 2.2827 -2.1166 C.ar 1 UNK 0.0060 72 C41 6.3207 1.8463 0.4288 C.2 1 UNK 0.2362 73 C42 5.3371 1.7496 2.7196 C.3 1 UNK 0.0711 74 C43 0.5470 3.0705 0.0645 C.ar 1 UNK -0.0523 75 C44 9.3623 2.6646 -1.1117 C.ar 1 UNK -0.0449 76 C45 0.7016 0.3174 -0.6854 C.ar 1 UNK -0.0378 77 C46 3.1756 11.6638 0.3160 C.ar 1 UNK 0.0485 78 C47 -0.3963 2.1398 0.5156 C.ar 1 UNK -0.0611 79 C48 -0.3219 0.7908 0.1442 C.ar 1 UNK -0.0598 80 C49 1.6237 12.8077 -0.8173 C.ar 1 UNK 0.0935 81 C50 8.7017 3.8367 -0.7352 C.ar 1 UNK -0.0551 82 C51 10.7584 2.6156 -1.1166 C.ar 1 UNK -0.0551 83 C52 9.4401 4.9579 -0.3481 C.ar 1 UNK -0.0199 84 C53 11.4960 3.7372 -0.7289 C.ar 1 UNK -0.0199 85 C54 10.8363 4.9072 -0.3436 C.ar 1 UNK 0.1169 86 H 4.2016 0.1791 3.1164 H 1 UNK 0.2095 87 H1 11.1286 6.8067 0.3030 H 1 UNK 0.2921 88 H2 12.9501 -7.2172 0.7687 H 1 UNK 0.1495 89 H3 20.6942 -6.7549 1.4119 H 1 UNK 0.1492 90 H4 13.0341 -3.1278 -0.8452 H 1 UNK 0.1495 91 H5 23.6731 -4.3763 1.6065 H 1 UNK 0.1450 92 H6 22.0543 -3.8464 1.5278 H 1 UNK 0.1450 93 H7 -1.8462 11.9901 2.2200 H 1 UNK 0.1494 94 H8 -0.2867 8.5795 -0.3857 H 1 UNK 0.1495 95 H9 10.0620 -0.7680 -1.5008 H 1 UNK 0.1492 96 H10 3.7566 7.0781 0.6317 H 1 UNK 0.1495 97 H11 3.6190 2.6963 0.8781 H 1 UNK 0.1496 98 H12 7.9411 1.5142 1.6072 H 1 UNK 0.1495 99 H13 11.5386 -9.5351 1.6057 H 1 UNK 0.2546 100 H14 12.7947 -10.3989 2.3696 H 1 UNK 0.2546 101 H15 14.6644 -10.7740 -0.4778 H 1 UNK 0.2546 102 H16 14.5604 -11.0988 1.1929 H 1 UNK 0.2546 103 H17 3.0009 0.2447 -2.3214 H 1 UNK 0.1653 104 H18 0.8906 11.1453 -1.8225 H 1 UNK 0.1665 105 H19 18.2460 -7.2464 1.9793 H 1 UNK 0.0597 106 H20 19.1746 -9.4322 2.0434 H 1 UNK 0.0288 107 H21 20.1087 -8.9359 0.6698 H 1 UNK 0.0288 108 H22 18.1893 -10.9770 0.6797 H 1 UNK 0.0281 109 H23 18.8537 -10.2515 -0.7485 H 1 UNK 0.0281 110 H24 16.7727 -9.3672 -1.1979 H 1 UNK 0.0465 111 H25 16.1269 -9.9687 0.2536 H 1 UNK 0.0465 112 H26 14.5651 -8.6353 0.1471 H 1 UNK 0.0594 113 H27 15.6535 -8.5213 -1.9895 H 1 UNK 0.0289 114 H28 15.1938 -6.8375 -2.1677 H 1 UNK 0.0289 115 H29 13.6589 -8.2093 -3.4572 H 1 UNK 0.0298 116 H30 12.8060 -7.5269 -2.0857 H 1 UNK 0.0298 117 H31 12.1656 -4.9273 1.1900 H 1 UNK 0.0594 118 H32 11.3689 -6.2467 -1.2443 H 1 UNK 0.0290 119 H33 10.4883 -4.7426 -1.0754 H 1 UNK 0.0290 120 H34 12.5278 -10.0772 -2.6372 H 1 UNK 0.0693 121 H35 14.0694 -10.2218 -1.8222 H 1 UNK 0.0693 122 H36 20.6567 -4.4866 -0.1709 H 1 UNK 0.0558 123 H37 21.1174 -5.7846 -1.2437 H 1 UNK 0.0558 124 H38 9.8955 -5.4260 1.2590 H 1 UNK 0.0296 125 H39 9.0739 -7.3564 -0.9263 H 1 UNK 0.0232 126 H40 8.3303 -5.8045 -0.6229 H 1 UNK 0.0232 127 H41 8.1944 -7.0845 0.5588 H 1 UNK 0.0232 128 H42 11.0752 -8.0731 0.4017 H 1 UNK 0.0232 129 H43 10.2020 -7.7892 1.8883 H 1 UNK 0.0232 130 H44 11.7450 -7.0146 1.6199 H 1 UNK 0.0232 131 H45 -2.1984 9.8311 0.9657 H 1 UNK 0.0595 132 H46 -2.4859 10.4407 -1.2938 H 1 UNK 0.0292 133 H47 -0.7587 10.4844 -1.4018 H 1 UNK 0.0292 134 H48 11.9271 -0.5737 0.7561 H 1 UNK 0.0558 135 H49 12.3300 -1.0790 -0.8723 H 1 UNK 0.0558 136 H50 -2.4987 12.7136 -1.6376 H 1 UNK 0.0359 137 H51 -0.8046 12.8300 -1.5230 H 1 UNK 0.0359 138 H52 1.9989 8.8281 1.4164 H 1 UNK 0.0598 139 H53 2.3068 4.6419 0.7682 H 1 UNK 0.0598 140 H54 3.8691 4.9227 -1.7893 H 1 UNK 0.0337 141 H55 2.1669 5.2982 -1.7184 H 1 UNK 0.0337 142 H56 2.3314 8.9709 -1.5888 H 1 UNK 0.0351 143 H57 3.6165 9.0192 -0.4032 H 1 UNK 0.0351 144 H58 7.6312 -0.2513 -0.5627 H 1 UNK 0.0598 145 H59 6.3165 3.4302 1.8098 H 1 UNK 0.0618 146 H60 7.6364 1.7458 -1.9650 H 1 UNK 0.0336 147 H61 9.1246 0.8575 -2.2159 H 1 UNK 0.0336 148 H62 4.1767 2.4498 -2.6896 H 1 UNK 0.0810 149 H63 6.2392 1.2838 3.0574 H 1 UNK 0.0580 150 H64 4.9220 2.3479 3.5035 H 1 UNK 0.0580 151 H65 0.4984 4.0651 0.3356 H 1 UNK 0.0624 152 H66 0.7617 -0.6772 -0.9540 H 1 UNK 0.0638 153 H67 3.9591 11.4339 0.9471 H 1 UNK 0.0848 154 H68 -1.1611 2.4532 1.1335 H 1 UNK 0.0618 155 H69 -1.0371 0.1319 0.4897 H 1 UNK 0.0618 156 H70 1.0469 13.5903 -1.1634 H 1 UNK 0.1027 157 H71 7.6704 3.8743 -0.7430 H 1 UNK 0.0621 158 H72 11.2442 1.7524 -1.4061 H 1 UNK 0.0621 159 H73 8.9542 5.8234 -0.0655 H 1 UNK 0.0654 160 H74 12.5274 3.7015 -0.7271 H 1 UNK 0.0654 @BOND 1 35 1 2 2 37 2 2 3 41 3 2 4 48 4 2 5 49 5 2 6 57 6 2 7 59 7 2 8 61 8 2 9 64 9 2 10 65 10 2 11 72 11 2 12 73 12 1 13 85 13 1 14 14 31 1 15 14 34 1 16 35 14 am 17 15 36 1 18 41 15 am 19 37 16 am 20 16 44 1 21 17 40 1 22 49 17 am 23 43 18 1 24 18 56 2 25 48 19 am 26 50 20 1 27 20 59 am 28 54 21 1 29 21 57 am 30 22 52 1 31 65 22 am 32 55 23 1 33 23 61 am 34 24 64 am 35 67 24 1 36 63 25 1 37 25 72 am 38 56 26 1 39 56 27 1 40 28 70 ar 41 71 28 ar 42 68 29 ar 43 29 80 ar 44 77 30 ar 45 30 80 ar 46 31 32 1 47 31 37 1 48 33 32 1 49 34 33 1 50 36 35 1 51 36 38 1 52 38 39 1 53 39 43 1 54 40 41 1 55 40 42 1 56 42 45 1 57 44 48 1 58 45 46 1 59 45 47 1 60 52 49 1 61 50 51 1 62 57 50 1 63 51 53 1 64 53 59 1 65 54 60 1 66 61 54 1 67 55 58 1 68 64 55 1 69 58 62 1 70 60 68 1 71 62 66 ar 72 62 71 ar 73 63 65 1 74 69 63 1 75 66 70 ar 76 66 74 ar 77 72 67 1 78 67 73 1 79 68 77 ar 80 75 69 1 81 70 76 ar 82 74 78 ar 83 81 75 ar 84 75 82 ar 85 76 79 ar 86 78 79 ar 87 83 81 ar 88 82 84 ar 89 83 85 ar 90 84 85 ar 91 12 86 1 92 13 87 1 93 15 88 1 94 16 89 1 95 17 90 1 96 19 91 1 97 19 92 1 98 20 93 1 99 21 94 1 100 22 95 1 101 23 96 1 102 24 97 1 103 25 98 1 104 26 99 1 105 26 100 1 106 27 101 1 107 27 102 1 108 28 103 1 109 29 104 1 110 31 105 1 111 32 106 1 112 32 107 1 113 33 108 1 114 33 109 1 115 34 110 1 116 34 111 1 117 36 112 1 118 38 113 1 119 38 114 1 120 39 115 1 121 39 116 1 122 40 117 1 123 42 118 1 124 42 119 1 125 43 120 1 126 43 121 1 127 44 122 1 128 44 123 1 129 45 124 1 130 46 125 1 131 46 126 1 132 46 127 1 133 47 128 1 134 47 129 1 135 47 130 1 136 50 131 1 137 51 132 1 138 51 133 1 139 52 134 1 140 52 135 1 141 53 136 1 142 53 137 1 143 54 138 1 144 55 139 1 145 58 140 1 146 58 141 1 147 60 142 1 148 60 143 1 149 63 144 1 150 67 145 1 151 69 146 1 152 69 147 1 153 71 148 1 154 73 149 1 155 73 150 1 156 74 151 1 157 76 152 1 158 77 153 1 159 78 154 1 160 79 155 1 161 80 156 1 162 81 157 1 163 82 158 1 164 83 159 1 165 84 160 1