@MOLECULE FDBD02018 123 128 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8593 -4.0478 0.6577 C.3 1 UNK -0.0619 2 C1 0.4888 -3.3272 0.7206 C.3 1 UNK -0.0185 3 C2 1.3085 -3.6691 -0.5253 C.3 1 UNK 0.1028 4 C3 1.5513 -5.1829 -0.5798 C.3 1 UNK -0.0156 5 C4 0.5543 -5.8195 -1.5513 C.3 1 UNK -0.0474 6 C5 1.3032 -6.3781 -2.7610 C.3 1 UNK -0.0257 7 C6 0.3292 -6.6292 -3.9127 C.3 1 UNK 0.0712 8 C7 0.5754 -5.5902 -5.0183 C.3 1 UNK 0.0453 9 C8 -0.4242 -5.8015 -6.1572 C.3 1 UNK -0.0530 10 C9 0.3888 -4.2222 -4.4261 C.2 1 UNK 0.1645 11 O 1.3111 -3.7132 -3.8242 O.2 1 UNK -0.2920 12 C10 -0.8635 -3.4852 -4.5508 C.2 1 UNK -0.0044 13 C11 -1.6610 -3.5226 -5.6082 C.2 1 UNK -0.0736 14 C12 -2.8693 -2.6539 -5.4144 C.3 1 UNK -0.0157 15 C13 -2.7009 -1.9730 -4.0354 C.3 1 UNK -0.0271 16 C14 -3.8388 -2.4184 -3.1075 C.3 1 UNK -0.0488 17 C15 -5.2113 -2.0299 -3.6607 C.3 1 UNK -0.0496 18 C16 -5.3074 -2.4917 -5.1019 C.3 1 UNK -0.0352 19 C17 -6.5409 -3.3365 -5.4320 C.3 1 UNK -0.0234 20 C18 -6.0860 -4.2477 -6.5942 C.3 1 UNK 0.0623 21 C19 -4.5468 -4.1416 -6.6749 C.3 1 UNK -0.0229 22 C20 -4.1394 -3.4879 -5.3518 C.3 1 UNK -0.0292 23 O1 -6.6713 -3.8038 -7.8199 O.3 1 UNK -0.3454 24 C21 -7.9208 -4.4260 -8.1262 C.3 1 UNK 0.1883 25 C22 -8.5124 -3.7899 -9.3867 C.3 1 UNK 0.1374 26 C23 -7.5676 -4.0388 -10.5665 C.3 1 UNK 0.1179 27 C24 -7.3508 -5.5470 -10.7234 C.3 1 UNK 0.1128 28 C25 -6.8040 -6.1152 -9.4112 C.3 1 UNK 0.0876 29 C26 -6.6409 -7.6310 -9.5403 C.3 1 UNK -0.0361 30 O2 -7.7155 -5.8224 -8.3500 O.3 1 UNK -0.3431 31 O3 -6.4151 -5.7879 -11.7762 O.3 1 UNK -0.3746 32 C27 -7.0211 -6.0814 -13.0366 C.3 1 UNK 0.0370 33 O4 -8.1458 -3.5103 -11.7617 O.3 1 UNK -0.3714 34 C28 -7.7983 -2.1491 -12.0229 C.3 1 UNK 0.0454 35 C29 -8.4693 -1.6911 -13.3194 C.3 1 UNK -0.0416 36 O5 -9.7872 -4.3736 -9.6629 O.3 1 UNK -0.3721 37 C30 -10.8828 -3.6971 -9.0432 C.3 1 UNK 0.0371 38 C31 -1.3937 -2.5607 -3.4884 C.3 1 UNK 0.0006 39 C32 -0.3644 -1.4882 -3.1441 C.3 1 UNK 0.0521 40 C33 0.4308 -1.9489 -1.9443 C.2 1 UNK 0.3079 41 O6 0.9292 -1.1396 -1.1983 O.2 1 UNK -0.2508 42 O7 0.5806 -3.2599 -1.7125 O.3 1 UNK -0.4613 43 O8 0.5368 -7.9428 -4.4357 O.3 1 UNK -0.3474 44 C34 -0.2545 -8.9514 -3.8045 C.3 1 UNK 0.1603 45 C35 -0.0452 -10.2877 -4.5216 C.3 1 UNK 0.0036 46 C36 -0.8492 -11.3755 -3.8028 C.3 1 UNK -0.0027 47 C37 -0.4156 -11.4294 -2.3347 C.3 1 UNK 0.0054 48 C38 -0.6106 -10.0490 -1.7020 C.3 1 UNK 0.1013 49 C39 -0.1238 -10.0790 -0.2518 C.3 1 UNK -0.0333 50 O9 0.1391 -9.0793 -2.4367 O.3 1 UNK -0.3428 51 N -1.2311 -12.4189 -1.6179 N.4 1 UNK 0.2349 52 C40 -2.6640 -12.1670 -1.8216 C.3 1 UNK -0.0430 53 C41 -0.8745 -13.7860 -2.0205 C.3 1 UNK -0.0430 54 H -1.4325 -3.8087 1.5290 H 1 UNK 0.0231 55 H1 -0.6972 -5.1046 0.6163 H 1 UNK 0.0231 56 H2 -1.3910 -3.7340 -0.2162 H 1 UNK 0.0231 57 H3 1.0205 -3.6410 1.5945 H 1 UNK 0.0298 58 H4 0.3267 -2.2704 0.7619 H 1 UNK 0.0298 59 H5 2.2463 -3.1555 -0.4835 H 1 UNK 0.0733 60 H6 1.4174 -5.6019 0.3956 H 1 UNK 0.0301 61 H7 2.5497 -5.3744 -0.9135 H 1 UNK 0.0301 62 H8 -0.1473 -5.0802 -1.8770 H 1 UNK 0.0267 63 H9 0.0342 -6.6135 -1.0574 H 1 UNK 0.0267 64 H10 1.7758 -7.2991 -2.4902 H 1 UNK 0.0290 65 H11 2.0403 -5.6687 -3.0744 H 1 UNK 0.0290 66 H12 -0.6768 -6.5448 -3.5582 H 1 UNK 0.0604 67 H13 1.5665 -5.6922 -5.4084 H 1 UNK 0.0403 68 H14 -1.4206 -5.7021 -5.7802 H 1 UNK 0.0237 69 H15 -0.2945 -6.7807 -6.5685 H 1 UNK 0.0237 70 H16 -0.2565 -5.0695 -6.9194 H 1 UNK 0.0237 71 H17 -1.4749 -4.0786 -6.4574 H 1 UNK 0.0579 72 H18 -2.9488 -1.9603 -6.2253 H 1 UNK 0.0349 73 H19 -2.7025 -0.9051 -4.1025 H 1 UNK 0.0312 74 H20 -3.7073 -1.9553 -2.1519 H 1 UNK 0.0268 75 H21 -3.8033 -3.4848 -3.0275 H 1 UNK 0.0268 76 H22 -5.3295 -0.9674 -3.6151 H 1 UNK 0.0268 77 H23 -5.9812 -2.4925 -3.0792 H 1 UNK 0.0268 78 H24 -5.3162 -1.5933 -5.6829 H 1 UNK 0.0304 79 H25 -7.3556 -2.7133 -5.7366 H 1 UNK 0.0293 80 H26 -6.8886 -3.8957 -4.5886 H 1 UNK 0.0293 81 H27 -6.3913 -5.2599 -6.4293 H 1 UNK 0.0597 82 H28 -4.2523 -3.5330 -7.5042 H 1 UNK 0.0293 83 H29 -4.0798 -5.0933 -6.8200 H 1 UNK 0.0293 84 H30 -3.9593 -4.2422 -4.6146 H 1 UNK 0.0310 85 H31 -8.5962 -4.2910 -7.3074 H 1 UNK 0.0938 86 H32 -8.6310 -2.7371 -9.2372 H 1 UNK 0.0674 87 H33 -6.6295 -3.5566 -10.3867 H 1 UNK 0.0650 88 H34 -8.2797 -6.0218 -10.9612 H 1 UNK 0.0649 89 H35 -5.8538 -5.6716 -9.1983 H 1 UNK 0.0621 90 H36 -7.5908 -8.0751 -9.7532 H 1 UNK 0.0255 91 H37 -6.2591 -8.0281 -8.6230 H 1 UNK 0.0255 92 H38 -5.9587 -7.8499 -10.3350 H 1 UNK 0.0255 93 H39 -6.2588 -6.2486 -13.7686 H 1 UNK 0.0524 94 H40 -7.6317 -5.2566 -13.3395 H 1 UNK 0.0524 95 H41 -7.6266 -6.9589 -12.9455 H 1 UNK 0.0524 96 H42 -6.7362 -2.0648 -12.1219 H 1 UNK 0.0557 97 H43 -8.1309 -1.5344 -11.2127 H 1 UNK 0.0557 98 H44 -8.1367 -2.3058 -14.1296 H 1 UNK 0.0252 99 H45 -8.2091 -0.6718 -13.5149 H 1 UNK 0.0252 100 H46 -9.5314 -1.7754 -13.2204 H 1 UNK 0.0252 101 H47 -11.7970 -4.1920 -9.2968 H 1 UNK 0.0524 102 H48 -10.9178 -2.6847 -9.3878 H 1 UNK 0.0524 103 H49 -10.7540 -3.7081 -7.9810 H 1 UNK 0.0524 104 H50 -1.5852 -3.0775 -2.5713 H 1 UNK 0.0358 105 H51 -0.8637 -0.5701 -2.9144 H 1 UNK 0.0384 106 H52 0.2893 -1.3291 -3.9761 H 1 UNK 0.0384 107 H53 -1.2875 -8.6771 -3.8548 H 1 UNK 0.0910 108 H54 0.9939 -10.5425 -4.5078 H 1 UNK 0.0316 109 H55 -0.3756 -10.2072 -5.5361 H 1 UNK 0.0316 110 H56 -0.6654 -12.3224 -4.2660 H 1 UNK 0.0322 111 H57 -1.8938 -11.1516 -3.8628 H 1 UNK 0.0322 112 H58 0.6150 -11.7104 -2.2736 H 1 UNK 0.0877 113 H59 -1.6484 -9.7894 -1.7239 H 1 UNK 0.0651 114 H60 0.9140 -10.3386 -0.2292 H 1 UNK 0.0257 115 H61 -0.6852 -10.8054 0.2979 H 1 UNK 0.0257 116 H62 -0.2598 -9.1141 0.1901 H 1 UNK 0.0257 117 H63 -1.0347 -12.3243 -0.6215 H 1 UNK 0.2031 118 H64 -2.8982 -12.2600 -2.8615 H 1 UNK 0.0778 119 H65 -2.9031 -11.1785 -1.4892 H 1 UNK 0.0778 120 H66 -3.2343 -12.8790 -1.2625 H 1 UNK 0.0778 121 H67 -1.0711 -13.9131 -3.0646 H 1 UNK 0.0778 122 H68 -1.4576 -14.4865 -1.4599 H 1 UNK 0.0778 123 H69 0.1649 -13.9542 -1.8302 H 1 UNK 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 42 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 43 1 10 8 9 1 11 8 10 1 12 10 11 2 13 10 12 1 14 12 38 1 15 12 13 2 16 13 14 1 17 14 22 1 18 14 15 1 19 15 16 1 20 15 38 1 21 16 17 1 22 17 18 1 23 18 22 1 24 18 19 1 25 19 20 1 26 20 21 1 27 20 23 1 28 21 22 1 29 23 24 1 30 24 30 1 31 24 25 1 32 25 26 1 33 25 36 1 34 26 27 1 35 26 33 1 36 27 28 1 37 27 31 1 38 28 29 1 39 28 30 1 40 31 32 1 41 33 34 1 42 34 35 1 43 36 37 1 44 38 39 1 45 39 40 1 46 40 41 2 47 40 42 1 48 43 44 1 49 44 50 1 50 44 45 1 51 45 46 1 52 46 47 1 53 47 48 1 54 47 51 1 55 48 49 1 56 48 50 1 57 51 52 1 58 51 53 1 59 1 54 1 60 1 55 1 61 1 56 1 62 2 57 1 63 2 58 1 64 3 59 1 65 4 60 1 66 4 61 1 67 5 62 1 68 5 63 1 69 6 64 1 70 6 65 1 71 7 66 1 72 8 67 1 73 9 68 1 74 9 69 1 75 9 70 1 76 13 71 1 77 14 72 1 78 15 73 1 79 16 74 1 80 16 75 1 81 17 76 1 82 17 77 1 83 18 78 1 84 19 79 1 85 19 80 1 86 20 81 1 87 21 82 1 88 21 83 1 89 22 84 1 90 24 85 1 91 25 86 1 92 26 87 1 93 27 88 1 94 28 89 1 95 29 90 1 96 29 91 1 97 29 92 1 98 32 93 1 99 32 94 1 100 32 95 1 101 34 96 1 102 34 97 1 103 35 98 1 104 35 99 1 105 35 100 1 106 37 101 1 107 37 102 1 108 37 103 1 109 38 104 1 110 39 105 1 111 39 106 1 112 44 107 1 113 45 108 1 114 45 109 1 115 46 110 1 116 46 111 1 117 47 112 1 118 48 113 1 119 49 114 1 120 49 115 1 121 49 116 1 122 51 117 1 123 52 118 1 124 52 119 1 125 52 120 1 126 53 121 1 127 53 122 1 128 53 123 1