@MOLECULE FDBD00108 86 89 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.9070 -2.4154 -0.2953 S.3 1 UNK -0.1233 2 O -2.6024 0.2994 -1.6346 O.2 1 UNK -0.2696 3 O1 1.1304 0.5919 3.1233 O.3 1 UNK -0.3846 4 O2 2.1813 2.2130 -0.8633 O.2 1 UNK -0.2702 5 O3 7.1928 1.9640 -2.6103 O.3 1 UNK -0.5065 6 N -1.7693 0.7783 0.8069 N.4 1 UNK 0.2460 7 N1 -4.2449 -1.2148 -0.9803 N.am 1 UNK -0.3059 8 N2 2.5648 0.4790 0.6272 N.am 1 UNK -0.3050 9 C -4.5316 1.7706 1.3930 C.3 1 UNK -0.0278 10 C1 -3.2814 2.6509 1.5735 C.3 1 UNK 0.0023 11 C2 -4.1587 0.2811 1.4953 C.3 1 UNK 0.0023 12 C3 -2.1417 2.1919 0.6446 C.3 1 UNK -0.0279 13 C4 -5.2991 2.0976 0.1005 C.3 1 UNK -0.0496 14 C5 -3.6084 4.1420 1.3891 C.3 1 UNK -0.0451 15 C6 -2.9149 -0.1328 0.6944 C.3 1 UNK 0.0570 16 C7 -5.6376 3.5824 0.0057 C.3 1 UNK -0.0528 17 C8 -4.3848 4.4436 0.1110 C.3 1 UNK -0.0526 18 C9 -1.0201 0.5495 2.0427 C.3 1 UNK -0.0027 19 C10 -3.2146 -0.3156 -0.7655 C.2 1 UNK 0.2617 20 C11 0.4748 0.8596 1.8816 C.3 1 UNK 0.1138 21 C12 1.1836 0.0656 0.7602 C.3 1 UNK 0.0636 22 C13 -4.7408 -1.5493 -2.2958 C.3 1 UNK 0.0264 23 C14 1.0964 -1.4470 1.0177 C.3 1 UNK 0.0194 24 C15 -5.8766 -2.5704 -2.1647 C.3 1 UNK -0.0442 25 C16 -5.2622 -0.2774 -2.9728 C.3 1 UNK -0.0442 26 C17 -3.6029 -2.1511 -3.1284 C.3 1 UNK -0.0442 27 C18 2.9470 1.5326 -0.1855 C.2 1 UNK 0.2448 28 C19 4.4047 1.8146 -0.2338 C.ar 1 UNK 0.0431 29 C20 1.6369 -4.0849 0.2856 C.ar 1 UNK 0.0079 30 C21 5.1143 1.7511 -1.4329 C.ar 1 UNK 0.0030 31 C22 5.0635 2.1483 0.9496 C.ar 1 UNK -0.0492 32 C23 0.9474 -4.3054 1.4779 C.ar 1 UNK -0.0483 33 C24 2.1162 -5.1665 -0.4532 C.ar 1 UNK -0.0483 34 C25 6.4826 2.0214 -1.4488 C.ar 1 UNK 0.1205 35 C26 4.4159 1.3943 -2.7067 C.3 1 UNK -0.0355 36 C27 6.4319 2.4185 0.9337 C.ar 1 UNK -0.0576 37 C28 0.7370 -5.6076 1.9313 C.ar 1 UNK -0.0607 38 C29 1.9057 -6.4688 0.0003 C.ar 1 UNK -0.0607 39 C30 7.1415 2.3549 -0.2654 C.ar 1 UNK -0.0199 40 C31 1.2163 -6.6893 1.1925 C.ar 1 UNK -0.0617 41 H 0.6921 1.0863 3.8335 H 1 UNK 0.2101 42 H1 6.7623 1.7412 -3.4122 H 1 UNK 0.2921 43 H2 -1.1502 0.5598 0.0263 H 1 UNK 0.2042 44 H3 -4.6598 -1.6473 -0.1992 H 1 UNK 0.1494 45 H4 3.2565 -0.0062 1.1325 H 1 UNK 0.1494 46 H5 -5.2075 1.9940 2.1919 H 1 UNK 0.0307 47 H6 -2.9401 2.5311 2.5805 H 1 UNK 0.0355 48 H7 -4.9884 -0.2940 1.1407 H 1 UNK 0.0328 49 H8 -3.9258 0.1009 2.5240 H 1 UNK 0.0328 50 H9 -2.4514 2.3440 -0.3682 H 1 UNK 0.0817 51 H10 -1.2797 2.7705 0.9035 H 1 UNK 0.0817 52 H11 -6.2079 1.5330 0.0845 H 1 UNK 0.0268 53 H12 -4.6755 1.8438 -0.7311 H 1 UNK 0.0268 54 H13 -2.6893 4.6892 1.3636 H 1 UNK 0.0270 55 H14 -4.2312 4.4304 2.2100 H 1 UNK 0.0270 56 H15 -2.6381 -1.0620 1.1471 H 1 UNK 0.0950 57 H16 -6.3051 3.8393 0.8016 H 1 UNK 0.0265 58 H17 -6.0940 3.7648 -0.9448 H 1 UNK 0.0265 59 H18 -3.7562 4.2484 -0.7326 H 1 UNK 0.0265 60 H19 -4.6830 5.4710 0.1324 H 1 UNK 0.0265 61 H20 -1.1304 -0.4760 2.3275 H 1 UNK 0.0841 62 H21 -1.4126 1.2062 2.7907 H 1 UNK 0.0841 63 H22 0.5394 1.8894 1.5984 H 1 UNK 0.0666 64 H23 0.6798 0.2782 -0.1595 H 1 UNK 0.0534 65 H24 1.5719 -1.6658 1.9509 H 1 UNK 0.0399 66 H25 0.0616 -1.7185 1.0353 H 1 UNK 0.0399 67 H26 -6.6699 -2.1488 -1.5834 H 1 UNK 0.0250 68 H27 -5.5098 -3.4518 -1.6815 H 1 UNK 0.0250 69 H28 -6.2429 -2.8233 -3.1377 H 1 UNK 0.0250 70 H29 -6.0558 0.1383 -2.3878 H 1 UNK 0.0250 71 H30 -5.6270 -0.5172 -3.9497 H 1 UNK 0.0250 72 H31 -4.4678 0.4349 -3.0537 H 1 UNK 0.0250 73 H32 -3.2427 -3.0386 -2.6514 H 1 UNK 0.0250 74 H33 -2.8063 -1.4413 -3.2095 H 1 UNK 0.0250 75 H34 -3.9655 -2.3934 -4.1055 H 1 UNK 0.0250 76 H35 4.5385 2.1953 1.8369 H 1 UNK 0.0625 77 H36 0.5929 -3.5051 2.0246 H 1 UNK 0.0629 78 H37 2.6265 -5.0034 -1.3352 H 1 UNK 0.0629 79 H38 3.3788 1.2212 -2.5084 H 1 UNK 0.0279 80 H39 4.8533 0.5082 -3.1172 H 1 UNK 0.0279 81 H40 4.5161 2.1982 -3.4057 H 1 UNK 0.0279 82 H41 6.9193 2.6655 1.8092 H 1 UNK 0.0619 83 H42 0.2267 -5.7708 2.8134 H 1 UNK 0.0618 84 H43 2.2601 -7.2691 -0.5464 H 1 UNK 0.0618 85 H44 8.1539 2.5546 -0.2771 H 1 UNK 0.0654 86 H45 1.0608 -7.6528 1.5280 H 1 UNK 0.0618 @BOND 1 1 23 1 2 1 29 1 3 2 19 2 4 3 20 1 5 4 27 2 6 5 34 1 7 6 12 1 8 6 15 1 9 6 18 1 10 7 19 am 11 7 22 1 12 8 21 1 13 8 27 am 14 9 10 1 15 9 11 1 16 9 13 1 17 10 12 1 18 10 14 1 19 11 15 1 20 13 16 1 21 14 17 1 22 15 19 1 23 16 17 1 24 18 20 1 25 20 21 1 26 21 23 1 27 22 24 1 28 22 25 1 29 22 26 1 30 27 28 1 31 28 30 ar 32 28 31 ar 33 29 32 ar 34 29 33 ar 35 30 34 ar 36 30 35 1 37 31 36 ar 38 32 37 ar 39 33 38 ar 40 34 39 ar 41 36 39 ar 42 37 40 ar 43 38 40 ar 44 3 41 1 45 5 42 1 46 6 43 1 47 7 44 1 48 8 45 1 49 9 46 1 50 10 47 1 51 11 48 1 52 11 49 1 53 12 50 1 54 12 51 1 55 13 52 1 56 13 53 1 57 14 54 1 58 14 55 1 59 15 56 1 60 16 57 1 61 16 58 1 62 17 59 1 63 17 60 1 64 18 61 1 65 18 62 1 66 20 63 1 67 21 64 1 68 23 65 1 69 23 66 1 70 24 67 1 71 24 68 1 72 24 69 1 73 25 70 1 74 25 71 1 75 25 72 1 76 26 73 1 77 26 74 1 78 26 75 1 79 31 76 1 80 32 77 1 81 33 78 1 82 35 79 1 83 35 80 1 84 35 81 1 85 36 82 1 86 37 83 1 87 38 84 1 88 39 85 1 89 40 86 1