@MOLECULE FDBD00390 168 171 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.1510 6.1734 1.6562 C.3 1 UNK 0.1173 2 C1 -2.6545 6.0608 1.9787 C.3 1 UNK 0.0738 3 N -3.3892 5.5818 0.8218 N.am 1 UNK -0.2709 4 C2 -0.5391 4.7606 1.6002 C.3 1 UNK 0.0072 5 C3 -3.7053 4.2763 0.7301 C.2 1 UNK 0.2401 6 C4 0.9289 4.8209 1.1367 C.3 1 UNK 0.1020 7 C5 1.5305 3.4485 1.2338 C.2 1 UNK 0.2341 8 O 3.9310 0.7287 0.6262 O.3 1 UNK -0.3897 9 C6 2.9103 1.1353 -0.2870 C.3 1 UNK 0.0792 10 C7 1.5523 1.1720 0.4484 C.3 1 UNK 0.1254 11 C8 2.9022 0.2182 -1.5264 C.3 1 UNK -0.0367 12 O1 -3.4131 3.4429 1.5730 O.2 1 UNK -0.2735 13 N1 -3.1956 7.3477 2.4494 N.4 1 UNK 0.2483 14 O2 -0.9620 6.8404 0.4040 O.3 1 UNK -0.3843 15 N2 1.0067 2.5160 0.4158 N.am 1 UNK -0.3003 16 O3 2.4422 3.2283 2.0154 O.2 1 UNK -0.2738 17 C9 0.5430 0.1674 -0.0418 C.2 1 UNK 0.2391 18 O4 -0.4445 0.5633 -0.6406 O.2 1 UNK -0.2734 19 N3 0.7678 -1.1413 0.2049 N.am 1 UNK -0.2858 20 N4 1.6809 5.7755 1.9336 N.am 1 UNK -0.3039 21 C10 -3.2295 8.3817 1.4010 C.3 1 UNK 0.0092 22 C11 -4.4461 8.1807 0.4757 C.3 1 UNK 0.0057 23 N5 -5.6611 7.9766 1.2779 N.4 1 UNK 0.2223 24 C12 -4.4692 3.8851 -0.5037 C.3 1 UNK 0.1281 25 C13 -5.7337 4.7606 -0.6090 C.3 1 UNK 0.0836 26 C14 -6.8940 3.9430 -0.0008 C.3 1 UNK -0.0087 27 C15 -6.4638 2.4640 -0.0321 C.3 1 UNK 0.0180 28 N6 -5.0590 2.5696 -0.3657 N.am 1 UNK -0.2857 29 O5 -6.0127 5.0025 -1.9902 O.3 1 UNK -0.3894 30 C16 -0.1810 -2.1407 -0.2393 C.3 1 UNK 0.1047 31 C17 0.5742 -3.4491 0.0688 C.3 1 UNK 0.0018 32 C18 2.0002 -3.0633 0.5201 C.3 1 UNK 0.0731 33 C19 1.9578 -1.5728 0.9055 C.3 1 UNK 0.0416 34 O6 2.8902 -3.2253 -0.5871 O.3 1 UNK -0.3902 35 C20 -1.4336 -2.0889 0.5900 C.2 1 UNK 0.2343 36 O7 -1.5743 -1.2271 1.4435 O.2 1 UNK -0.2738 37 N7 -2.3581 -3.0317 0.3270 N.am 1 UNK -0.3003 38 C21 -4.3097 1.4636 -0.5615 C.2 1 UNK 0.2391 39 C22 -4.9848 0.1208 -0.4788 C.3 1 UNK 0.1259 40 O8 -3.1144 1.5108 -0.8039 O.2 1 UNK -0.2734 41 N8 -4.1100 -0.8443 0.1626 N.am 1 UNK -0.3003 42 C23 -4.5814 -2.0747 0.4472 C.2 1 UNK 0.2367 43 C24 -3.6003 -3.0253 1.0784 C.3 1 UNK 0.1282 44 O9 -5.7268 -2.4286 0.2153 O.2 1 UNK -0.2737 45 C25 -4.1555 -4.4583 1.2158 C.3 1 UNK 0.1119 46 C26 -4.4298 -5.0826 -0.1687 C.3 1 UNK 0.1082 47 C27 -5.2404 -6.3648 -0.0087 C.ar 1 UNK -0.0164 48 O10 -3.2298 -5.2643 1.9507 O.3 1 UNK -0.3865 49 O11 -3.2058 -5.3560 -0.8578 O.3 1 UNK -0.3845 50 C28 -6.5925 -6.3756 -0.3597 C.ar 1 UNK -0.0526 51 C29 -7.3423 -7.5459 -0.2152 C.ar 1 UNK -0.0198 52 C30 -6.7396 -8.7050 0.2802 C.ar 1 UNK 0.1169 53 C31 -5.3871 -8.6953 0.6305 C.ar 1 UNK -0.0198 54 C32 -4.6374 -7.5255 0.4847 C.ar 1 UNK -0.0526 55 O12 -7.4859 -9.8686 0.4245 O.3 1 UNK -0.5068 56 C33 -5.3717 -0.3696 -1.8909 C.3 1 UNK 0.0868 57 C34 -6.3800 0.5869 -2.5559 C.3 1 UNK 0.0156 58 C35 -7.7613 0.4273 -1.8941 C.3 1 UNK -0.0329 59 N9 -8.6064 1.5770 -2.2470 N.4 1 UNK 0.2186 60 O13 -4.2048 -0.4909 -2.7093 O.3 1 UNK -0.3893 61 C36 5.4059 3.0081 -3.3206 C.3 1 UNK -0.0530 62 C37 5.0802 4.4775 -2.9912 C.3 1 UNK -0.0531 63 C38 5.9378 -1.5735 -1.3483 C.3 1 UNK -0.0479 64 C39 6.1270 -0.0682 -1.0766 C.3 1 UNK -0.0436 65 C40 5.8276 0.7273 -2.3606 C.3 1 UNK -0.0505 66 C41 5.6543 2.2193 -2.0216 C.3 1 UNK -0.0528 67 C42 3.5755 4.6397 -2.6983 C.3 1 UNK -0.0530 68 C43 3.2226 4.0225 -1.3311 C.3 1 UNK -0.0526 69 C44 5.0908 -1.9720 0.9968 C.3 1 UNK -0.0533 70 C45 6.1374 -2.3888 -0.0552 C.3 1 UNK -0.0439 71 C46 3.8350 4.8593 -0.1916 C.3 1 UNK -0.0448 72 C47 3.0744 6.1929 -0.0599 C.3 1 UNK 0.0240 73 C48 5.3540 -2.6980 2.3293 C.3 1 UNK -0.0650 74 C49 2.7120 6.4449 1.3782 C.2 1 UNK 0.2136 75 C50 7.5687 0.2139 -0.6121 C.3 1 UNK -0.0624 76 C51 5.9897 -3.8880 -0.3773 C.3 1 UNK -0.0624 77 O14 3.3608 7.2624 2.0096 O.2 1 UNK -0.2758 78 H -0.6656 6.7438 2.4204 H 1 UNK 0.0669 79 H1 -2.7718 5.3502 2.7700 H 1 UNK 0.1104 80 H2 -3.6544 6.2073 0.1093 H 1 UNK 0.1541 81 H3 -1.1000 4.1619 0.9133 H 1 UNK 0.0315 82 H4 -0.5731 4.3319 2.5800 H 1 UNK 0.0315 83 H5 0.9676 5.1506 0.1195 H 1 UNK 0.0595 84 H6 3.9244 1.3137 1.3999 H 1 UNK 0.2099 85 H7 3.1066 2.1237 -0.6467 H 1 UNK 0.0614 86 H8 1.7571 0.8834 1.4582 H 1 UNK 0.0621 87 H9 2.7091 -0.7896 -1.2231 H 1 UNK 0.0255 88 H10 3.8537 0.2681 -2.0132 H 1 UNK 0.0255 89 H11 2.1381 0.5397 -2.2030 H 1 UNK 0.0255 90 H12 -2.6131 7.6830 3.2166 H 1 UNK 0.2036 91 H13 -4.1583 7.1823 2.7430 H 1 UNK 0.2036 92 H14 -1.3969 6.3349 -0.3005 H 1 UNK 0.2101 93 H15 0.2670 2.7420 -0.1933 H 1 UNK 0.1496 94 H16 1.4389 5.9330 2.8748 H 1 UNK 0.1494 95 H17 -2.3329 8.3223 0.8201 H 1 UNK 0.0868 96 H18 -3.3071 9.3416 1.8673 H 1 UNK 0.0868 97 H19 -4.2824 7.3235 -0.1434 H 1 UNK 0.0866 98 H20 -4.5705 9.0511 -0.1341 H 1 UNK 0.0866 99 H21 -5.5479 7.1477 1.8615 H 1 UNK 0.1996 100 H22 -6.4607 7.8491 0.6576 H 1 UNK 0.1996 101 H23 -5.8176 8.7914 1.8712 H 1 UNK 0.1996 102 H24 -3.7788 3.9620 -1.3176 H 1 UNK 0.0623 103 H25 -5.6067 5.6943 -0.1021 H 1 UNK 0.0617 104 H26 -7.7835 4.0798 -0.5796 H 1 UNK 0.0306 105 H27 -7.1028 4.2601 0.9996 H 1 UNK 0.0306 106 H28 -7.0013 1.9179 -0.7789 H 1 UNK 0.0465 107 H29 -6.6535 1.9388 0.8806 H 1 UNK 0.0465 108 H30 -6.1279 4.1561 -2.4499 H 1 UNK 0.2099 109 H31 -0.4815 -2.0213 -1.2593 H 1 UNK 0.0597 110 H32 0.6208 -4.0599 -0.8085 H 1 UNK 0.0313 111 H33 0.0726 -4.0039 0.8340 H 1 UNK 0.0313 112 H34 2.3292 -3.6694 1.3382 H 1 UNK 0.0610 113 H35 1.8602 -1.4428 1.9631 H 1 UNK 0.0490 114 H36 2.8419 -1.0260 0.6522 H 1 UNK 0.0490 115 H37 2.5894 -2.6748 -1.3270 H 1 UNK 0.2098 116 H38 -2.1944 -3.7142 -0.3634 H 1 UNK 0.1496 117 H39 -5.8742 0.2210 0.1076 H 1 UNK 0.0621 118 H40 -3.1824 -0.6027 0.3873 H 1 UNK 0.1496 119 H41 -3.4174 -2.6721 2.0717 H 1 UNK 0.0622 120 H42 -5.0844 -4.4144 1.7451 H 1 UNK 0.0646 121 H43 -4.9907 -4.3814 -0.7506 H 1 UNK 0.0670 122 H44 -2.3867 -5.3056 1.4728 H 1 UNK 0.2100 123 H45 -2.6813 -5.9912 -0.3456 H 1 UNK 0.2103 124 H46 -7.0375 -5.5194 -0.7257 H 1 UNK 0.0622 125 H47 -8.3412 -7.5541 -0.4744 H 1 UNK 0.0654 126 H48 -4.9423 -9.5515 0.9966 H 1 UNK 0.0654 127 H49 -3.6379 -7.5182 0.7414 H 1 UNK 0.0622 128 H50 -8.3930 -9.8756 0.1897 H 1 UNK 0.2921 129 H51 -5.8347 -1.3290 -1.7906 H 1 UNK 0.0618 130 H52 -6.4559 0.3553 -3.5978 H 1 UNK 0.0343 131 H53 -6.0439 1.5956 -2.4355 H 1 UNK 0.0343 132 H54 -7.6451 0.3823 -0.8314 H 1 UNK 0.0814 133 H55 -8.2216 -0.4747 -2.2398 H 1 UNK 0.0814 134 H56 -8.1667 2.4362 -1.9171 H 1 UNK 0.1994 135 H57 -9.5216 1.4735 -1.8088 H 1 UNK 0.1994 136 H58 -8.7173 1.6192 -3.2601 H 1 UNK 0.1994 137 H59 -3.7831 0.3777 -2.8019 H 1 UNK 0.2099 138 H60 6.2828 2.9682 -3.9325 H 1 UNK 0.0265 139 H61 4.5789 2.5737 -3.8424 H 1 UNK 0.0265 140 H62 5.3458 5.0933 -3.8249 H 1 UNK 0.0265 141 H63 5.6367 4.7717 -2.1260 H 1 UNK 0.0265 142 H64 6.6528 -1.8915 -2.0781 H 1 UNK 0.0270 143 H65 4.9433 -1.7363 -1.7081 H 1 UNK 0.0270 144 H66 5.4520 0.2340 -0.3033 H 1 UNK 0.0298 145 H67 4.9277 0.3574 -2.8059 H 1 UNK 0.0268 146 H68 6.6421 0.6129 -3.0450 H 1 UNK 0.0268 147 H69 4.8198 2.3421 -1.3632 H 1 UNK 0.0265 148 H70 6.5389 2.5843 -1.5429 H 1 UNK 0.0265 149 H71 3.0127 4.1466 -3.4631 H 1 UNK 0.0265 150 H72 3.3369 5.6826 -2.6793 H 1 UNK 0.0265 151 H73 3.6088 3.0257 -1.2837 H 1 UNK 0.0265 152 H74 2.1585 4.0095 -1.2198 H 1 UNK 0.0265 153 H75 4.1137 -2.2269 0.6429 H 1 UNK 0.0265 154 H76 5.1589 -0.9161 1.1563 H 1 UNK 0.0265 155 H77 7.1141 -2.2010 0.3394 H 1 UNK 0.0298 156 H78 4.8640 5.0567 -0.4087 H 1 UNK 0.0270 157 H79 3.7593 4.3160 0.7271 H 1 UNK 0.0270 158 H80 2.1810 6.1496 -0.6471 H 1 UNK 0.0358 159 H81 3.7013 6.9879 -0.4063 H 1 UNK 0.0358 160 H82 5.2877 -3.7553 2.1786 H 1 UNK 0.0230 161 H83 4.6249 -2.3942 3.0511 H 1 UNK 0.0230 162 H84 6.3323 -2.4489 2.6840 H 1 UNK 0.0230 163 H85 8.2547 -0.0841 -1.3773 H 1 UNK 0.0232 164 H86 7.7698 -0.3383 0.2821 H 1 UNK 0.0232 165 H87 7.6828 1.2600 -0.4185 H 1 UNK 0.0232 166 H88 5.0125 -4.0735 -0.7717 H 1 UNK 0.0232 167 H89 6.1282 -4.4601 0.5162 H 1 UNK 0.0232 168 H90 6.7258 -4.1717 -1.1002 H 1 UNK 0.0232 @BOND 1 1 2 1 2 4 1 1 3 1 14 1 4 2 3 1 5 2 13 1 6 3 5 am 7 5 12 2 8 6 4 1 9 6 7 1 10 20 6 1 11 7 15 am 12 7 16 2 13 9 8 1 14 10 9 1 15 9 11 1 16 15 10 1 17 10 17 1 18 13 21 1 19 17 18 2 20 17 19 am 21 19 33 1 22 74 20 am 23 21 22 1 24 22 23 1 25 5 24 1 26 24 25 1 27 24 28 1 28 25 26 1 29 25 29 1 30 27 26 1 31 28 27 1 32 28 38 am 33 19 30 1 34 30 31 1 35 30 35 1 36 31 32 1 37 33 32 1 38 32 34 1 39 35 36 2 40 35 37 am 41 38 40 2 42 38 39 1 43 39 41 1 44 39 56 1 45 42 41 am 46 42 44 2 47 37 43 1 48 43 42 1 49 43 45 1 50 45 46 1 51 45 48 1 52 46 47 1 53 46 49 1 54 47 50 ar 55 47 54 ar 56 50 51 ar 57 51 52 ar 58 53 52 ar 59 52 55 1 60 54 53 ar 61 56 57 1 62 56 60 1 63 57 58 1 64 58 59 1 65 62 61 1 66 61 66 1 67 64 63 1 68 65 64 1 69 64 75 1 70 66 65 1 71 67 62 1 72 68 67 1 73 70 69 1 74 63 70 1 75 70 76 1 76 71 68 1 77 72 71 1 78 69 73 1 79 74 72 1 80 74 77 2 81 1 78 1 82 2 79 1 83 3 80 1 84 4 81 1 85 4 82 1 86 6 83 1 87 8 84 1 88 9 85 1 89 10 86 1 90 11 87 1 91 11 88 1 92 11 89 1 93 13 90 1 94 13 91 1 95 14 92 1 96 15 93 1 97 20 94 1 98 21 95 1 99 21 96 1 100 22 97 1 101 22 98 1 102 23 99 1 103 23 100 1 104 23 101 1 105 24 102 1 106 25 103 1 107 26 104 1 108 26 105 1 109 27 106 1 110 27 107 1 111 29 108 1 112 30 109 1 113 31 110 1 114 31 111 1 115 32 112 1 116 33 113 1 117 33 114 1 118 34 115 1 119 37 116 1 120 39 117 1 121 41 118 1 122 43 119 1 123 45 120 1 124 46 121 1 125 48 122 1 126 49 123 1 127 50 124 1 128 51 125 1 129 53 126 1 130 54 127 1 131 55 128 1 132 56 129 1 133 57 130 1 134 57 131 1 135 58 132 1 136 58 133 1 137 59 134 1 138 59 135 1 139 59 136 1 140 60 137 1 141 61 138 1 142 61 139 1 143 62 140 1 144 62 141 1 145 63 142 1 146 63 143 1 147 64 144 1 148 65 145 1 149 65 146 1 150 66 147 1 151 66 148 1 152 67 149 1 153 67 150 1 154 68 151 1 155 68 152 1 156 69 153 1 157 69 154 1 158 70 155 1 159 71 156 1 160 71 157 1 161 72 158 1 162 72 159 1 163 73 160 1 164 73 161 1 165 73 162 1 166 75 163 1 167 75 164 1 168 75 165 1 169 76 166 1 170 76 167 1 171 76 168 1