@MOLECULE FDBD00072 102 104 0 0 0 SMALL USER_CHARGES @ATOM 1 S 7.3064 2.1030 0.6651 S.3 1 UNK -0.1641 2 O 3.9692 -2.0151 2.1852 O.2 1 UNK -0.2738 3 O1 3.0481 -0.2071 0.1597 O.2 1 UNK -0.2738 4 O2 3.3273 4.4031 1.6515 O.2 1 UNK -0.2738 5 O3 6.3179 -4.2661 -0.6550 O.2 1 UNK -0.2757 6 O4 0.2451 2.7742 -0.8992 O.co2 1 UNK -0.5497 7 O5 6.1745 6.1612 2.0730 O.2 1 UNK -0.2740 8 O6 1.4204 4.6021 -1.3825 O.co2 1 UNK -0.5497 9 O7 11.4149 -7.9159 -0.3396 O.3 1 UNK -0.4501 10 O8 10.9969 -6.0656 -1.5706 O.2 1 UNK -0.2265 11 N 5.0884 -1.9742 0.2106 N.am 1 UNK -0.3024 12 N1 5.2866 -4.8533 1.2804 N.am 1 UNK -0.3036 13 N2 4.3653 1.6314 0.2508 N.am 1 UNK -0.3021 14 N3 3.5775 -7.9439 -1.0969 N.ar 1 UNK -0.3604 15 N4 4.5245 4.5272 -0.2679 N.am 1 UNK -0.3022 16 N5 9.5251 -6.8061 -0.0007 N.am 1 UNK -0.2807 17 N6 7.3386 5.2668 0.3628 N.am 1 UNK -0.3278 18 C 4.1052 -4.0472 1.0115 C.3 1 UNK 0.1034 19 C1 3.4705 -4.3314 -0.3651 C.3 1 UNK 0.0013 20 C2 5.3907 -0.5544 0.3051 C.3 1 UNK 0.1002 21 C3 3.2668 -5.8328 -0.5316 C.ar 1 UNK -0.0201 22 C4 4.3857 -2.5830 1.1884 C.2 1 UNK 0.2343 23 C5 6.1957 -0.2367 1.5811 C.3 1 UNK -0.0169 24 C6 2.1877 -6.5717 -0.0553 C.ar 1 UNK 0.0029 25 C7 4.1557 0.3015 0.2310 C.2 1 UNK 0.2340 26 C8 3.2305 2.5339 0.2236 C.3 1 UNK 0.1045 27 C9 2.4130 -7.8908 -0.4244 C.ar 1 UNK 0.0467 28 C10 4.1303 -6.7150 -1.1878 C.ar 1 UNK 0.0060 29 C11 7.5557 0.3842 1.2084 C.3 1 UNK -0.0044 30 C12 2.5874 2.5508 -1.1772 C.3 1 UNK 0.0138 31 C13 1.0536 -6.1846 0.6589 C.ar 1 UNK -0.0523 32 C14 3.7015 3.9082 0.6007 C.2 1 UNK 0.2343 33 C15 4.9989 5.8601 0.0513 C.3 1 UNK 0.1031 34 C16 6.3054 -4.8856 0.3971 C.2 1 UNK 0.2151 35 C17 1.5107 -8.9028 -0.0955 C.ar 1 UNK -0.0378 36 C18 7.4671 -5.7585 0.7829 C.3 1 UNK 0.0396 37 C19 5.3007 6.6370 -1.2439 C.3 1 UNK -0.0007 38 C20 0.1431 -7.1943 0.9907 C.ar 1 UNK -0.0611 39 C21 0.3687 -8.5276 0.6220 C.ar 1 UNK -0.0598 40 C22 8.5900 -5.7302 -0.2722 C.3 1 UNK 0.0230 41 C23 5.5562 8.1020 -0.9084 C.ar 1 UNK -0.0451 42 C24 1.3285 3.3676 -1.1462 C.2 1 UNK 0.0440 43 C25 6.2231 5.7743 0.9174 C.2 1 UNK 0.2311 44 C26 4.4818 8.9856 -0.7784 C.ar 1 UNK -0.0585 45 C27 6.8644 8.5595 -0.7311 C.ar 1 UNK -0.0585 46 C28 6.5141 2.7587 2.1642 C.3 1 UNK -0.0181 47 C29 4.7155 10.3263 -0.4621 C.ar 1 UNK -0.0615 48 C30 7.0973 9.9000 -0.4128 C.ar 1 UNK -0.0615 49 C31 13.6335 -6.9005 -0.5946 C.3 1 UNK -0.0123 50 C32 10.6712 -6.8649 -0.7054 C.2 1 UNK 0.4003 51 C33 6.0231 10.7835 -0.2781 C.ar 1 UNK -0.0617 52 C34 12.6534 -7.9951 -1.0622 C.3 1 UNK 0.0964 53 C35 14.9001 -6.9402 -1.4693 C.3 1 UNK -0.0596 54 C36 14.0168 -7.1397 0.8778 C.3 1 UNK -0.0596 55 H 5.3970 -2.4917 -0.5680 H 1 UNK 0.1495 56 H1 5.3425 -5.3779 2.1116 H 1 UNK 0.1495 57 H2 5.2822 1.9885 0.2835 H 1 UNK 0.1495 58 H3 3.9718 -8.7648 -1.4708 H 1 UNK 0.1653 59 H4 4.7985 4.0835 -1.1029 H 1 UNK 0.1495 60 H5 9.3251 -7.4816 0.6870 H 1 UNK 0.1520 61 H6 8.1633 5.1927 0.8954 H 1 UNK 0.1450 62 H7 7.3303 4.9694 -0.5757 H 1 UNK 0.1450 63 H8 3.3793 -4.3404 1.7409 H 1 UNK 0.0598 64 H9 4.1180 -3.9717 -1.1373 H 1 UNK 0.0337 65 H10 2.5254 -3.8342 -0.4311 H 1 UNK 0.0337 66 H11 5.9945 -0.3148 -0.5452 H 1 UNK 0.0595 67 H12 6.3579 -1.1400 2.1312 H 1 UNK 0.0296 68 H13 5.6448 0.4595 2.1784 H 1 UNK 0.0296 69 H14 2.4895 2.2019 0.9205 H 1 UNK 0.0598 70 H15 5.0195 -6.4735 -1.6525 H 1 UNK 0.0810 71 H16 8.2008 0.3695 2.0619 H 1 UNK 0.0377 72 H17 8.0013 -0.1802 0.4161 H 1 UNK 0.0377 73 H18 2.3544 1.5494 -1.4737 H 1 UNK 0.0348 74 H19 3.2727 2.9824 -1.8765 H 1 UNK 0.0348 75 H20 0.8938 -5.2016 0.9294 H 1 UNK 0.0624 76 H21 4.2380 6.3849 0.5903 H 1 UNK 0.0598 77 H22 1.6776 -9.8838 -0.3688 H 1 UNK 0.0638 78 H23 7.1210 -6.7652 0.8913 H 1 UNK 0.0374 79 H24 7.8690 -5.3847 1.7014 H 1 UNK 0.0374 80 H25 4.4644 6.5634 -1.9073 H 1 UNK 0.0336 81 H26 6.1670 6.2223 -1.7156 H 1 UNK 0.0336 82 H27 -0.7110 -6.9525 1.5171 H 1 UNK 0.0618 83 H28 -0.3218 -9.2481 0.8851 H 1 UNK 0.0618 84 H29 8.1686 -5.8594 -1.2472 H 1 UNK 0.0468 85 H30 9.1001 -4.7906 -0.2301 H 1 UNK 0.0468 86 H31 3.5162 8.6482 -0.9159 H 1 UNK 0.0620 87 H32 7.6579 7.9080 -0.8351 H 1 UNK 0.0620 88 H33 6.2874 3.7949 2.0237 H 1 UNK 0.0340 89 H34 7.1782 2.6485 2.9959 H 1 UNK 0.0340 90 H35 5.6104 2.2186 2.3553 H 1 UNK 0.0340 91 H36 3.9222 10.9791 -0.3643 H 1 UNK 0.0618 92 H37 8.0630 10.2377 -0.2771 H 1 UNK 0.0618 93 H38 13.1651 -5.9428 -0.6856 H 1 UNK 0.0328 94 H39 6.1954 11.7734 -0.0428 H 1 UNK 0.0618 95 H40 12.4585 -7.8681 -2.1066 H 1 UNK 0.0700 96 H41 13.0960 -8.9518 -0.8786 H 1 UNK 0.0700 97 H42 15.3673 -7.8984 -1.3772 H 1 UNK 0.0233 98 H43 15.5801 -6.1794 -1.1471 H 1 UNK 0.0233 99 H44 14.6331 -6.7703 -2.4914 H 1 UNK 0.0233 100 H45 14.4857 -8.0967 0.9733 H 1 UNK 0.0233 101 H46 13.1360 -7.1119 1.4847 H 1 UNK 0.0233 102 H47 14.6950 -6.3766 1.1983 H 1 UNK 0.0233 @BOND 1 29 1 1 2 1 46 1 3 22 2 2 4 25 3 2 5 32 4 2 6 34 5 2 7 42 6 ar 8 43 7 2 9 42 8 ar 10 50 9 1 11 9 52 1 12 50 10 2 13 22 11 am 14 34 12 am 15 25 13 am 16 14 27 ar 17 28 14 ar 18 32 15 am 19 40 16 1 20 16 50 am 21 43 17 am 22 12 18 1 23 18 19 1 24 18 22 1 25 19 21 1 26 11 20 1 27 20 23 1 28 20 25 1 29 21 24 ar 30 21 28 ar 31 23 29 1 32 24 27 ar 33 24 31 ar 34 13 26 1 35 26 30 1 36 26 32 1 37 27 35 ar 38 30 42 1 39 31 38 ar 40 15 33 1 41 33 37 1 42 33 43 1 43 36 34 1 44 35 39 ar 45 36 40 1 46 37 41 1 47 38 39 ar 48 41 44 ar 49 41 45 ar 50 44 47 ar 51 45 48 ar 52 47 51 ar 53 48 51 ar 54 52 49 1 55 49 53 1 56 49 54 1 57 11 55 1 58 12 56 1 59 13 57 1 60 14 58 1 61 15 59 1 62 16 60 1 63 17 61 1 64 17 62 1 65 18 63 1 66 19 64 1 67 19 65 1 68 20 66 1 69 23 67 1 70 23 68 1 71 26 69 1 72 28 70 1 73 29 71 1 74 29 72 1 75 30 73 1 76 30 74 1 77 31 75 1 78 33 76 1 79 35 77 1 80 36 78 1 81 36 79 1 82 37 80 1 83 37 81 1 84 38 82 1 85 39 83 1 86 40 84 1 87 40 85 1 88 44 86 1 89 45 87 1 90 46 88 1 91 46 89 1 92 46 90 1 93 47 91 1 94 48 92 1 95 49 93 1 96 51 94 1 97 52 95 1 98 52 96 1 99 53 97 1 100 53 98 1 101 53 99 1 102 54 100 1 103 54 101 1 104 54 102 1