@MOLECULE FDBD01076 100 104 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.3533 -3.8422 0.9107 O.2 1 UNK -0.2696 2 O1 3.7434 -1.9301 -2.1048 O.3 1 UNK -0.3847 3 O2 2.7655 2.9802 -1.5117 O.2 1 UNK -0.2738 4 O3 2.1246 4.3956 2.2953 O.2 1 UNK -0.2760 5 O4 6.4674 5.5262 0.5105 O.2 1 UNK -0.2685 6 N 6.4539 -1.8647 -0.6571 N.4 1 UNK 0.2460 7 N1 5.1522 -5.3402 -0.7800 N.am 1 UNK -0.3059 8 N2 4.1027 1.4097 -0.5648 N.am 1 UNK -0.3079 9 N3 5.8954 3.5085 -0.3177 N.am 1 UNK -0.2983 10 N4 3.5152 6.0050 1.5498 N.am 1 UNK -0.3293 11 N5 9.1780 5.1111 0.1300 N.ar 1 UNK -0.2421 12 C 8.6541 -3.7734 -0.5766 C.3 1 UNK -0.0278 13 C1 8.7765 -2.3319 -0.0345 C.3 1 UNK 0.0023 14 C2 7.5810 -3.8271 -1.6844 C.3 1 UNK 0.0023 15 C3 7.4046 -1.8414 0.4665 C.3 1 UNK -0.0279 16 C4 8.3102 -4.7762 0.5473 C.3 1 UNK -0.0496 17 C5 9.8311 -2.2160 1.0883 C.3 1 UNK -0.0451 18 C6 6.2467 -3.2235 -1.1943 C.3 1 UNK 0.0570 19 C7 9.1200 -4.5192 1.8367 C.3 1 UNK -0.0528 20 C8 10.3254 -3.5960 1.5699 C.3 1 UNK -0.0526 21 C9 5.1881 -1.2201 -0.2757 C.3 1 UNK -0.0027 22 C10 5.5414 -4.1616 -0.2525 C.2 1 UNK 0.2617 23 C11 4.4147 -0.8000 -1.5407 C.3 1 UNK 0.1133 24 C12 3.4023 0.3139 -1.2091 C.3 1 UNK 0.0580 25 C13 4.4765 -6.3234 0.0519 C.3 1 UNK 0.0264 26 C14 2.2974 -0.2155 -0.2738 C.3 1 UNK -0.0066 27 C15 3.1557 -5.7527 0.6045 C.3 1 UNK -0.0442 28 C16 5.3833 -6.7580 1.2200 C.3 1 UNK -0.0442 29 C17 4.1595 -7.5562 -0.8144 C.3 1 UNK -0.0442 30 C18 1.2004 0.8353 -0.1509 C.ar 1 UNK -0.0455 31 C19 3.6995 2.6754 -0.7877 C.2 1 UNK 0.2341 32 C20 4.4819 3.7473 -0.0887 C.3 1 UNK 0.1079 33 C21 0.2827 1.0083 -1.1902 C.ar 1 UNK -0.0585 34 C22 1.1167 1.6265 0.9976 C.ar 1 UNK -0.0585 35 C23 4.1950 3.6753 1.4231 C.3 1 UNK 0.0506 36 C24 -0.7030 1.9936 -1.0936 C.ar 1 UNK -0.0615 37 C25 0.1251 2.6057 1.0967 C.ar 1 UNK -0.0615 38 C26 -0.7785 2.7957 0.0479 C.ar 1 UNK -0.0617 39 C27 3.1869 4.7235 1.7936 C.2 1 UNK 0.2127 40 C28 6.7920 4.4540 0.0251 C.2 1 UNK 0.2630 41 C29 8.2602 4.1773 -0.1976 C.ar 1 UNK 0.1260 42 C30 8.6601 2.9534 -0.7412 C.ar 1 UNK -0.0306 43 C31 10.4974 4.8933 -0.0490 C.ar 1 UNK 0.0718 44 C32 10.0193 2.7017 -0.9374 C.ar 1 UNK -0.0504 45 C33 10.9483 3.6829 -0.5867 C.ar 1 UNK 0.0004 46 C34 11.4187 5.8822 0.3048 C.ar 1 UNK -0.0357 47 C35 12.3151 3.4604 -0.7704 C.ar 1 UNK -0.0526 48 C36 12.7861 5.6612 0.1210 C.ar 1 UNK -0.0597 49 C37 13.2342 4.4514 -0.4161 C.ar 1 UNK -0.0611 50 H 4.3914 -2.6226 -2.3085 H 1 UNK 0.2101 51 H1 6.8647 -1.3249 -1.4189 H 1 UNK 0.2042 52 H2 5.3257 -5.5353 -1.7293 H 1 UNK 0.1494 53 H3 4.8661 1.2294 0.0302 H 1 UNK 0.1491 54 H4 6.1966 2.6621 -0.7204 H 1 UNK 0.1498 55 H5 2.8847 6.7264 1.7765 H 1 UNK 0.1449 56 H6 4.3859 6.2216 1.1446 H 1 UNK 0.1449 57 H7 9.6024 -4.0552 -0.9842 H 1 UNK 0.0307 58 H8 9.1066 -1.7111 -0.8410 H 1 UNK 0.0355 59 H9 7.4207 -4.8466 -1.9668 H 1 UNK 0.0328 60 H10 7.9262 -3.2556 -2.5205 H 1 UNK 0.0328 61 H11 7.0554 -2.4851 1.2466 H 1 UNK 0.0817 62 H12 7.4916 -0.8458 0.8489 H 1 UNK 0.0817 63 H13 8.5219 -5.7661 0.2006 H 1 UNK 0.0268 64 H14 7.2738 -4.6559 0.7847 H 1 UNK 0.0268 65 H15 9.3962 -1.6975 1.9171 H 1 UNK 0.0270 66 H16 10.6726 -1.6853 0.6944 H 1 UNK 0.0270 67 H17 5.5839 -3.1078 -2.0263 H 1 UNK 0.0950 68 H18 9.4752 -5.4542 2.2168 H 1 UNK 0.0265 69 H19 8.4791 -4.0393 2.5465 H 1 UNK 0.0265 70 H20 10.8879 -3.4767 2.4723 H 1 UNK 0.0265 71 H21 10.9442 -4.0328 0.8141 H 1 UNK 0.0265 72 H22 5.3951 -0.3544 0.3181 H 1 UNK 0.0841 73 H23 4.5957 -1.9104 0.2878 H 1 UNK 0.0841 74 H24 5.1123 -0.4201 -2.2576 H 1 UNK 0.0666 75 H25 2.9440 0.6513 -2.1152 H 1 UNK 0.0529 76 H26 2.7115 -0.4155 0.6923 H 1 UNK 0.0332 77 H27 1.8875 -1.1184 -0.6759 H 1 UNK 0.0332 78 H28 3.3632 -4.8945 1.2089 H 1 UNK 0.0250 79 H29 2.6661 -6.4967 1.1975 H 1 UNK 0.0250 80 H30 2.5208 -5.4707 -0.2093 H 1 UNK 0.0250 81 H31 5.6108 -5.9088 1.8300 H 1 UNK 0.0250 82 H32 6.2906 -7.1720 0.8323 H 1 UNK 0.0250 83 H33 4.8780 -7.4949 1.8087 H 1 UNK 0.0250 84 H34 3.5298 -7.2668 -1.6297 H 1 UNK 0.0250 85 H35 3.6579 -8.2907 -0.2196 H 1 UNK 0.0250 86 H36 5.0705 -7.9678 -1.1960 H 1 UNK 0.0250 87 H37 4.2051 4.7115 -0.4611 H 1 UNK 0.0599 88 H38 0.3330 0.4087 -2.0286 H 1 UNK 0.0620 89 H39 1.7858 1.4879 1.7710 H 1 UNK 0.0620 90 H40 5.1012 3.8448 1.9662 H 1 UNK 0.0381 91 H41 3.8080 2.7078 1.6661 H 1 UNK 0.0381 92 H42 -1.3750 2.1289 -1.8650 H 1 UNK 0.0618 93 H43 0.0599 3.1893 1.9454 H 1 UNK 0.0618 94 H44 -1.5018 3.5286 0.1165 H 1 UNK 0.0618 95 H45 7.9569 2.2420 -0.9953 H 1 UNK 0.0641 96 H46 10.3328 1.8029 -1.3361 H 1 UNK 0.0625 97 H47 11.0893 6.7760 0.7019 H 1 UNK 0.0639 98 H48 12.6451 2.5665 -1.1667 H 1 UNK 0.0624 99 H49 13.4660 6.3923 0.3822 H 1 UNK 0.0618 100 H50 14.2445 4.2898 -0.5511 H 1 UNK 0.0618 @BOND 1 22 1 2 2 31 3 2 3 39 4 2 4 40 5 2 5 6 15 1 6 6 18 1 7 21 6 1 8 22 7 am 9 7 25 1 10 31 8 am 11 40 9 am 12 39 10 am 13 41 11 ar 14 11 43 ar 15 13 12 1 16 14 12 1 17 12 16 1 18 15 13 1 19 13 17 1 20 18 14 1 21 16 19 1 22 17 20 1 23 18 22 1 24 20 19 1 25 23 2 1 26 23 21 1 27 24 23 1 28 8 24 1 29 24 26 1 30 25 27 1 31 25 28 1 32 25 29 1 33 26 30 1 34 30 33 ar 35 30 34 ar 36 9 32 1 37 32 31 1 38 32 35 1 39 33 36 ar 40 34 37 ar 41 35 39 1 42 36 38 ar 43 37 38 ar 44 40 41 1 45 41 42 ar 46 42 44 ar 47 43 45 ar 48 43 46 ar 49 44 45 ar 50 45 47 ar 51 46 48 ar 52 47 49 ar 53 48 49 ar 54 2 50 1 55 6 51 1 56 7 52 1 57 8 53 1 58 9 54 1 59 10 55 1 60 10 56 1 61 12 57 1 62 13 58 1 63 14 59 1 64 14 60 1 65 15 61 1 66 15 62 1 67 16 63 1 68 16 64 1 69 17 65 1 70 17 66 1 71 18 67 1 72 19 68 1 73 19 69 1 74 20 70 1 75 20 71 1 76 21 72 1 77 21 73 1 78 23 74 1 79 24 75 1 80 26 76 1 81 26 77 1 82 27 78 1 83 27 79 1 84 27 80 1 85 28 81 1 86 28 82 1 87 28 83 1 88 29 84 1 89 29 85 1 90 29 86 1 91 32 87 1 92 33 88 1 93 34 89 1 94 35 90 1 95 35 91 1 96 36 92 1 97 37 93 1 98 38 94 1 99 42 95 1 100 44 96 1 101 46 97 1 102 47 98 1 103 48 99 1 104 49 100 1