@MOLECULE FDBD02967 168 171 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.9525 2.0831 3.8050 C.3 1 UNK -0.0556 2 C1 2.6891 0.5820 3.6702 C.3 1 UNK 0.0120 3 C2 2.9755 0.1419 2.2636 C.2 1 UNK -0.0777 4 C3 2.3471 0.6655 1.2024 C.2 1 UNK -0.0653 5 C4 2.7221 0.1762 -0.0697 C.2 1 UNK -0.0620 6 C5 2.3578 0.7379 -1.2490 C.2 1 UNK -0.0618 7 C6 2.8943 0.1572 -2.4055 C.2 1 UNK -0.0618 8 C7 3.0317 0.7760 -3.5975 C.2 1 UNK -0.0618 9 C8 3.7306 0.1111 -4.6075 C.2 1 UNK -0.0618 10 C9 4.5603 0.7444 -5.4595 C.2 1 UNK -0.0618 11 C10 5.4149 0.0421 -6.3159 C.2 1 UNK -0.0618 12 C11 6.6285 0.5706 -6.6002 C.2 1 UNK -0.0618 13 C12 7.6316 -0.1119 -7.3036 C.2 1 UNK -0.0618 14 C13 8.9040 0.3315 -7.1609 C.2 1 UNK -0.0620 15 C14 10.0263 -0.3233 -7.7205 C.2 1 UNK -0.0633 16 C15 11.2413 0.1056 -7.3511 C.2 1 UNK -0.0555 17 C16 12.5014 -0.5453 -7.8620 C.3 1 UNK 0.0826 18 C17 13.7020 0.1190 -7.2000 C.3 1 UNK 0.0043 19 C18 14.6483 -0.8767 -6.5270 C.3 1 UNK 0.0748 20 C19 15.8923 -1.0702 -7.3940 C.3 1 UNK 0.0511 21 C20 16.9095 -1.9505 -6.6670 C.3 1 UNK 0.0704 22 C21 17.2232 -1.3691 -5.2895 C.3 1 UNK 0.0280 23 C22 15.9301 -1.1425 -4.5006 C.3 1 UNK 0.1723 24 C23 16.2832 -0.4190 -3.2001 C.3 1 UNK 0.0274 25 C24 15.4451 -0.9598 -2.0361 C.3 1 UNK 0.0625 26 C25 15.8857 -0.2754 -0.7425 C.3 1 UNK -0.0005 27 C26 15.3457 -1.0261 0.4716 C.3 1 UNK 0.0599 28 C27 14.6474 -0.0368 1.4115 C.3 1 UNK -0.0006 29 C28 14.5084 -0.6343 2.8112 C.3 1 UNK 0.0599 30 C29 13.1539 -0.2328 3.3962 C.3 1 UNK -0.0006 31 C30 13.0561 -0.6979 4.8513 C.3 1 UNK 0.0599 32 C31 11.9815 0.1105 5.5793 C.3 1 UNK -0.0006 33 C32 10.6180 -0.5683 5.4219 C.3 1 UNK 0.0599 34 C33 9.5559 0.2441 6.1695 C.3 1 UNK -0.0001 35 C34 8.1876 -0.4252 6.0401 C.3 1 UNK 0.0676 36 C35 7.3488 0.3026 4.9893 C.3 1 UNK 0.0710 37 C36 5.9696 -0.2975 4.9169 C.2 1 UNK 0.3098 38 O 5.8302 -1.4931 5.0220 O.2 1 UNK -0.2507 39 O1 4.8916 0.4823 4.7326 O.3 1 UNK -0.4604 40 C37 3.6027 -0.1805 4.6342 C.3 1 UNK 0.1115 41 C38 2.9466 -0.2316 6.0159 C.3 1 UNK -0.0060 42 C39 1.6615 -1.0584 5.9399 C.3 1 UNK -0.0590 43 C40 3.9098 -0.8768 7.0143 C.3 1 UNK -0.0447 44 C41 3.3055 -0.8155 8.4186 C.3 1 UNK -0.0261 45 C42 4.2687 -1.4607 9.4169 C.3 1 UNK 0.0622 46 C43 3.7230 -1.2891 10.8360 C.3 1 UNK 0.0365 47 C44 4.7285 -1.8147 11.8279 C.2 1 UNK 0.1656 48 O2 5.7784 -2.2808 11.4381 O.2 1 UNK -0.2920 49 C45 4.4374 -1.7626 13.2653 C.ar 1 UNK 0.0176 50 C46 3.2229 -1.2300 13.7173 C.ar 1 UNK -0.0495 51 C47 2.9560 -1.1839 15.0557 C.ar 1 UNK -0.0402 52 C48 3.8891 -1.6655 15.9711 C.ar 1 UNK 0.0269 53 C49 5.0980 -2.1959 15.5260 C.ar 1 UNK -0.0402 54 C50 5.3708 -2.2507 14.1892 C.ar 1 UNK -0.0495 55 N 3.6136 -1.6163 17.3315 N.pl3 1 UNK -0.3469 56 C51 4.5934 -2.1221 18.2961 C.3 1 UNK -0.0024 57 O3 4.3988 -2.8529 9.1218 O.3 1 UNK -0.3914 58 O4 8.3520 -1.7921 5.6615 O.3 1 UNK -0.3912 59 O5 10.2750 -0.6342 4.0363 O.3 1 UNK -0.3916 60 O6 12.7266 -2.0875 4.8894 O.3 1 UNK -0.3916 61 O7 14.5963 -2.0580 2.7459 O.3 1 UNK -0.3916 62 O8 14.4150 -2.0246 0.0530 O.3 1 UNK -0.3916 63 O9 14.0653 -0.6745 -2.2778 O.3 1 UNK -0.3915 64 O10 15.3200 -2.3937 -4.2095 O.3 1 UNK -0.3643 65 O11 15.0441 -0.3285 -5.2629 O.3 1 UNK -0.3446 66 O12 16.3932 -3.2755 -6.5361 O.3 1 UNK -0.3909 67 C52 15.5153 -1.7327 -8.6949 C.2 1 UNK 0.0497 68 O13 14.3631 -2.0243 -8.9127 O.co2 1 UNK -0.5494 69 O14 16.4596 -1.9986 -9.6110 O.co2 1 UNK -0.5494 70 O15 12.4555 -1.9418 -7.5740 O.3 1 UNK -0.3411 71 C53 11.4823 -2.3008 -6.5912 C.3 1 UNK 0.1913 72 C54 11.4570 -3.8230 -6.4300 C.3 1 UNK 0.1506 73 C55 10.4553 -4.1960 -5.3328 C.3 1 UNK 0.0359 74 C56 10.8456 -3.4805 -4.0358 C.3 1 UNK 0.1258 75 C57 10.8944 -1.9715 -4.2895 C.3 1 UNK 0.0902 76 C58 11.3417 -1.2540 -3.0143 C.3 1 UNK -0.0359 77 O16 11.8216 -1.6964 -5.3415 O.3 1 UNK -0.3428 78 O17 9.8776 -3.7647 -3.0238 O.3 1 UNK -0.3835 79 N1 10.4778 -5.6493 -5.1202 N.4 1 UNK 0.2246 80 O18 12.7592 -4.2865 -6.0671 O.3 1 UNK -0.3812 81 H 2.7473 2.3925 4.8085 H 1 UNK 0.0237 82 H1 2.3182 2.6186 3.1299 H 1 UNK 0.0237 83 H2 3.9763 2.2880 3.5709 H 1 UNK 0.0237 84 H3 1.6649 0.3791 3.9043 H 1 UNK 0.0376 85 H4 3.6838 -0.5924 2.1081 H 1 UNK 0.0576 86 H5 1.6226 1.3926 1.3088 H 1 UNK 0.0615 87 H6 3.3149 -0.6679 -0.1033 H 1 UNK 0.0617 88 H7 1.7205 1.5484 -1.2921 H 1 UNK 0.0618 89 H8 3.2101 -0.8232 -2.3410 H 1 UNK 0.0618 90 H9 2.6317 1.7137 -3.7578 H 1 UNK 0.0618 91 H10 3.6062 -0.9087 -4.7054 H 1 UNK 0.0618 92 H11 4.5655 1.7762 -5.4809 H 1 UNK 0.0618 93 H12 5.1259 -0.8611 -6.7230 H 1 UNK 0.0618 94 H13 6.8270 1.5316 -6.2807 H 1 UNK 0.0618 95 H14 7.4094 -0.9198 -7.9060 H 1 UNK 0.0618 96 H15 9.0629 1.1927 -6.6149 H 1 UNK 0.0617 97 H16 9.9137 -1.1021 -8.3882 H 1 UNK 0.0615 98 H17 11.3161 0.9025 -6.6997 H 1 UNK 0.0598 99 H18 12.5883 -0.4246 -8.9216 H 1 UNK 0.0642 100 H19 13.3457 0.8035 -6.4587 H 1 UNK 0.0319 101 H20 14.2565 0.6126 -7.9706 H 1 UNK 0.0319 102 H21 14.1585 -1.8191 -6.3967 H 1 UNK 0.0605 103 H22 16.3230 -0.1102 -7.5883 H 1 UNK 0.0411 104 H23 17.8142 -1.9818 -7.2374 H 1 UNK 0.0602 105 H24 17.7324 -0.4355 -5.4081 H 1 UNK 0.0342 106 H25 17.8414 -2.0586 -4.7535 H 1 UNK 0.0342 107 H26 16.0900 0.6270 -3.3162 H 1 UNK 0.0342 108 H27 17.3184 -0.5829 -2.9847 H 1 UNK 0.0342 109 H28 15.5827 -2.0174 -1.9494 H 1 UNK 0.0596 110 H29 15.5131 0.7275 -0.7304 H 1 UNK 0.0315 111 H30 16.9548 -0.2729 -0.6998 H 1 UNK 0.0315 112 H31 16.1578 -1.4980 0.9841 H 1 UNK 0.0595 113 H32 13.6747 0.1878 1.0265 H 1 UNK 0.0315 114 H33 15.2351 0.8552 1.4731 H 1 UNK 0.0315 115 H34 15.2966 -0.2651 3.4336 H 1 UNK 0.0595 116 H35 12.3719 -0.6878 2.8250 H 1 UNK 0.0315 117 H36 13.0561 0.8321 3.3595 H 1 UNK 0.0315 118 H37 13.9977 -0.5461 5.3363 H 1 UNK 0.0595 119 H38 11.9369 1.0955 5.1637 H 1 UNK 0.0315 120 H39 12.2281 0.1658 6.6190 H 1 UNK 0.0315 121 H40 10.6637 -1.5579 5.8262 H 1 UNK 0.0595 122 H41 9.5078 1.2290 5.7541 H 1 UNK 0.0315 123 H42 9.8218 0.2954 7.2047 H 1 UNK 0.0315 124 H43 7.6856 -0.3779 6.9839 H 1 UNK 0.0599 125 H44 7.8235 0.2134 4.0345 H 1 UNK 0.0403 126 H45 7.2666 1.3340 5.2618 H 1 UNK 0.0403 127 H46 3.7516 -1.1741 4.2661 H 1 UNK 0.0742 128 H47 2.7130 0.7621 6.3368 H 1 UNK 0.0334 129 H48 1.8951 -2.0520 5.6190 H 1 UNK 0.0234 130 H49 0.9879 -0.6072 5.2417 H 1 UNK 0.0234 131 H50 1.2028 -1.0942 6.9059 H 1 UNK 0.0234 132 H51 4.8408 -0.3496 7.0033 H 1 UNK 0.0270 133 H52 4.0750 -1.8981 6.7414 H 1 UNK 0.0270 134 H53 2.3745 -1.3427 8.4296 H 1 UNK 0.0290 135 H54 3.1403 0.2058 8.6915 H 1 UNK 0.0290 136 H55 5.2266 -0.9895 9.3436 H 1 UNK 0.0597 137 H56 2.8071 -1.8335 10.9342 H 1 UNK 0.0370 138 H57 3.5434 -0.2515 11.0260 H 1 UNK 0.0370 139 H58 2.5311 -0.8731 13.0398 H 1 UNK 0.0625 140 H59 2.0617 -0.7917 15.3895 H 1 UNK 0.0636 141 H60 5.7883 -2.5479 16.2076 H 1 UNK 0.0636 142 H61 6.2632 -2.6510 13.8599 H 1 UNK 0.0625 143 H62 2.7599 -1.2415 17.6476 H 1 UNK 0.1457 144 H63 5.4526 -2.4876 17.7734 H 1 UNK 0.0425 145 H64 4.1569 -2.9167 18.8645 H 1 UNK 0.0425 146 H65 4.8863 -1.3314 18.9549 H 1 UNK 0.0425 147 H66 3.5304 -3.2800 9.1882 H 1 UNK 0.2098 148 H67 8.8069 -1.8382 4.8060 H 1 UNK 0.2098 149 H68 10.2337 0.2632 3.6704 H 1 UNK 0.2098 150 H69 11.8733 -2.2296 4.4506 H 1 UNK 0.2098 151 H70 13.8844 -2.4004 2.1830 H 1 UNK 0.2098 152 H71 13.6759 -1.6028 -0.4126 H 1 UNK 0.2098 153 H72 13.9423 0.2845 -2.3562 H 1 UNK 0.2098 154 H73 15.9319 -2.9389 -3.6907 H 1 UNK 0.2128 155 H74 15.5725 -3.2531 -6.0195 H 1 UNK 0.2098 156 H75 10.5178 -1.9585 -6.9035 H 1 UNK 0.0939 157 H76 11.1648 -4.2782 -7.3532 H 1 UNK 0.0702 158 H77 9.4701 -3.8988 -5.6261 H 1 UNK 0.0904 159 H78 11.8064 -3.8217 -3.7112 H 1 UNK 0.0677 160 H79 9.9220 -1.6248 -4.5707 H 1 UNK 0.0622 161 H80 12.3141 -1.6003 -2.7326 H 1 UNK 0.0255 162 H81 10.6475 -1.4605 -2.2267 H 1 UNK 0.0255 163 H82 11.3763 -0.1994 -3.1919 H 1 UNK 0.0255 164 H83 9.0052 -3.4565 -3.3152 H 1 UNK 0.2102 165 H84 11.4153 -5.9375 -4.8403 H 1 UNK 0.1999 166 H85 10.2206 -6.1236 -5.9858 H 1 UNK 0.1999 167 H86 9.8131 -5.8960 -4.3869 H 1 UNK 0.1999 168 H87 13.0271 -3.8755 -5.2303 H 1 UNK 0.2103 @BOND 1 1 2 1 2 2 40 1 3 2 3 1 4 3 4 2 5 4 5 1 6 5 6 2 7 6 7 1 8 7 8 2 9 8 9 1 10 9 10 2 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 2 15 14 15 1 16 15 16 2 17 16 17 1 18 17 18 1 19 17 70 1 20 18 19 1 21 19 65 1 22 19 20 1 23 20 21 1 24 20 67 1 25 21 22 1 26 21 66 1 27 22 23 1 28 23 24 1 29 23 64 1 30 23 65 1 31 24 25 1 32 25 26 1 33 25 63 1 34 26 27 1 35 27 28 1 36 27 62 1 37 28 29 1 38 29 30 1 39 29 61 1 40 30 31 1 41 31 32 1 42 31 60 1 43 32 33 1 44 33 34 1 45 33 59 1 46 34 35 1 47 35 36 1 48 35 58 1 49 36 37 1 50 37 38 2 51 37 39 1 52 39 40 1 53 40 41 1 54 41 42 1 55 41 43 1 56 43 44 1 57 44 45 1 58 45 46 1 59 45 57 1 60 46 47 1 61 47 48 2 62 47 49 1 63 49 54 ar 64 49 50 ar 65 50 51 ar 66 51 52 ar 67 52 53 ar 68 52 55 1 69 53 54 ar 70 55 56 1 71 67 68 ar 72 67 69 ar 73 70 71 1 74 71 77 1 75 71 72 1 76 72 73 1 77 72 80 1 78 73 74 1 79 73 79 1 80 74 75 1 81 74 78 1 82 75 76 1 83 75 77 1 84 1 81 1 85 1 82 1 86 1 83 1 87 2 84 1 88 3 85 1 89 4 86 1 90 5 87 1 91 6 88 1 92 7 89 1 93 8 90 1 94 9 91 1 95 10 92 1 96 11 93 1 97 12 94 1 98 13 95 1 99 14 96 1 100 15 97 1 101 16 98 1 102 17 99 1 103 18 100 1 104 18 101 1 105 19 102 1 106 20 103 1 107 21 104 1 108 22 105 1 109 22 106 1 110 24 107 1 111 24 108 1 112 25 109 1 113 26 110 1 114 26 111 1 115 27 112 1 116 28 113 1 117 28 114 1 118 29 115 1 119 30 116 1 120 30 117 1 121 31 118 1 122 32 119 1 123 32 120 1 124 33 121 1 125 34 122 1 126 34 123 1 127 35 124 1 128 36 125 1 129 36 126 1 130 40 127 1 131 41 128 1 132 42 129 1 133 42 130 1 134 42 131 1 135 43 132 1 136 43 133 1 137 44 134 1 138 44 135 1 139 45 136 1 140 46 137 1 141 46 138 1 142 50 139 1 143 51 140 1 144 53 141 1 145 54 142 1 146 55 143 1 147 56 144 1 148 56 145 1 149 56 146 1 150 57 147 1 151 58 148 1 152 59 149 1 153 60 150 1 154 61 151 1 155 62 152 1 156 63 153 1 157 64 154 1 158 66 155 1 159 71 156 1 160 72 157 1 161 73 158 1 162 74 159 1 163 75 160 1 164 76 161 1 165 76 162 1 166 76 163 1 167 78 164 1 168 79 165 1 169 79 166 1 170 79 167 1 171 80 168 1