@MOLECULE FDBD00007 139 143 0 0 0 SMALL USER_CHARGES @ATOM 1 C 8.0755 1.1003 -0.2067 C.2 1 UNK 0.2345 2 C1 7.8467 -0.2463 -0.8322 C.3 1 UNK 0.1091 3 O 8.9500 1.2457 0.6329 O.2 1 UNK -0.2737 4 N 8.8809 -1.1784 -0.4182 N.am 1 UNK -0.3016 5 S 6.1363 -2.3341 -1.2855 S.3 1 UNK -0.0907 6 C2 6.4454 -0.7541 -0.4464 C.3 1 UNK 0.0309 7 N1 7.2723 2.0968 -0.6281 N.am 1 UNK -0.3062 8 C3 10.6144 -2.8158 -0.9100 C.3 1 UNK 0.1252 9 C4 9.4634 -1.9566 -1.3505 C.2 1 UNK 0.2365 10 O1 9.1191 -1.9812 -2.5210 O.2 1 UNK -0.2737 11 C5 11.6950 -1.9974 -0.1711 C.3 1 UNK 0.0792 12 N2 10.1749 -3.9416 -0.1039 N.am 1 UNK -0.3003 13 O2 11.1888 -1.5045 1.0727 O.3 1 UNK -0.3897 14 C6 12.1780 -0.8238 -1.0446 C.3 1 UNK -0.0367 15 C7 11.0464 -4.9467 0.1159 C.2 1 UNK 0.2340 16 O3 12.1770 -4.9600 -0.3458 O.2 1 UNK -0.2738 17 C8 10.5723 -6.0833 0.9802 C.3 1 UNK 0.0994 18 N3 9.4904 -6.7888 0.3144 N.am 1 UNK -0.3025 19 N4 11.7789 -11.4614 1.5480 N.4 1 UNK 0.2185 20 C9 11.3518 -10.0947 1.2172 C.3 1 UNK -0.0354 21 C10 11.7214 -7.0651 1.3028 C.3 1 UNK -0.0258 22 C11 12.5107 -9.3400 0.5389 C.3 1 UNK -0.0126 23 C12 12.0313 -7.9505 0.0782 C.3 1 UNK -0.0461 24 C13 9.2574 -10.1058 -1.2890 C.ar 1 UNK -0.0201 25 N5 10.9096 -11.5022 -1.7282 N.ar 1 UNK -0.3604 26 C14 10.4535 -10.2591 -1.9960 C.ar 1 UNK 0.0060 27 C15 9.0241 -11.2874 -0.5909 C.ar 1 UNK 0.0029 28 C16 8.9096 -7.8370 0.9329 C.2 1 UNK 0.2343 29 C17 8.3688 -8.8670 -1.2828 C.3 1 UNK 0.0013 30 C18 10.0748 -12.1435 -0.8899 C.ar 1 UNK 0.0467 31 C19 7.8790 -8.5983 0.1539 C.3 1 UNK 0.1034 32 O4 9.1857 -8.2005 2.0647 O.2 1 UNK -0.2738 33 N6 6.6046 -7.9076 0.1747 N.am 1 UNK -0.3022 34 C20 7.9877 -11.6589 0.2660 C.ar 1 UNK -0.0523 35 C21 10.1450 -13.4280 -0.3498 C.ar 1 UNK -0.0378 36 C22 8.0563 -12.9424 0.8197 C.ar 1 UNK -0.0611 37 C23 9.1135 -13.8109 0.5150 C.ar 1 UNK -0.0598 38 C24 5.5189 -8.5265 -0.3299 C.2 1 UNK 0.2343 39 C25 4.2274 -7.7655 -0.2381 C.3 1 UNK 0.1034 40 O5 5.5466 -9.6354 -0.8404 O.2 1 UNK -0.2738 41 C26 3.2189 -8.1914 -1.3219 C.3 1 UNK -0.0007 42 N7 4.4787 -6.3388 -0.2960 N.am 1 UNK -0.3021 43 C27 2.2583 -9.2102 -0.7215 C.ar 1 UNK -0.0451 44 C28 2.5933 -10.5665 -0.7123 C.ar 1 UNK -0.0585 45 C29 1.0432 -8.7844 -0.1790 C.ar 1 UNK -0.0585 46 C30 0.1675 -9.7153 0.3852 C.ar 1 UNK -0.0615 47 C31 1.7186 -11.4970 -0.1456 C.ar 1 UNK -0.0615 48 C32 0.5070 -11.0708 0.4049 C.ar 1 UNK -0.0617 49 C33 3.5575 -5.4992 0.2112 C.2 1 UNK 0.2348 50 C34 3.9133 -4.0417 0.1656 C.3 1 UNK 0.1093 51 O6 2.4933 -5.8640 0.6862 O.2 1 UNK -0.2737 52 N8 2.7744 -3.2071 0.5027 N.am 1 UNK -0.2986 53 S1 6.6084 -3.6925 0.1461 S.3 1 UNK -0.0907 54 C35 5.0827 -3.7719 1.1306 C.3 1 UNK 0.0309 55 C36 1.7800 -3.0716 -0.3967 C.2 1 UNK 0.2621 56 C37 0.6197 -2.2075 0.0012 C.3 1 UNK 0.0572 57 O7 1.7790 -3.6086 -1.4927 O.2 1 UNK -0.2696 58 C38 1.1001 -0.7640 0.2437 C.3 1 UNK 0.0241 59 N9 0.0015 -2.7434 1.2229 N.4 1 UNK 0.2276 60 C39 -0.1113 0.1470 0.4065 C.ar 1 UNK -0.0415 61 C40 -0.6402 0.3841 1.6778 C.ar 1 UNK -0.0584 62 C41 -0.6925 0.7431 -0.7156 C.ar 1 UNK -0.0584 63 C42 -1.8110 1.5674 -0.5678 C.ar 1 UNK -0.0615 64 C43 -1.7592 1.2077 1.8258 C.ar 1 UNK -0.0615 65 C44 -2.3452 1.7977 0.7027 C.ar 1 UNK -0.0617 66 C45 7.4256 3.4195 -0.0483 C.3 1 UNK 0.0718 67 C46 6.6530 4.4431 -0.9034 C.3 1 UNK 0.0649 68 O8 7.0766 5.7691 -0.5756 O.3 1 UNK -0.3931 69 C47 6.9160 3.4196 1.4091 C.3 1 UNK 0.0728 70 O9 7.1254 4.6975 2.0161 O.3 1 UNK -0.3902 71 C48 5.4214 3.0489 1.4667 C.3 1 UNK -0.0371 72 H 7.8980 -0.1621 -1.8976 H 1 UNK 0.0603 73 H1 9.1511 -1.2402 0.5265 H 1 UNK 0.1495 74 H2 5.7092 -0.0383 -0.7473 H 1 UNK 0.0407 75 H3 6.3901 -0.8911 0.6133 H 1 UNK 0.0407 76 H4 6.5912 1.9306 -1.3192 H 1 UNK 0.1492 77 H5 11.0580 -3.2093 -1.8007 H 1 UNK 0.0621 78 H6 12.5249 -2.6433 0.0263 H 1 UNK 0.0614 79 H7 9.2653 -3.9699 0.2717 H 1 UNK 0.1496 80 H8 10.4353 -0.9171 0.9051 H 1 UNK 0.2099 81 H9 11.3563 -0.1697 -1.2493 H 1 UNK 0.0255 82 H10 12.5704 -1.2023 -1.9653 H 1 UNK 0.0255 83 H11 12.9427 -0.2843 -0.5259 H 1 UNK 0.0255 84 H12 10.2202 -5.6737 1.9039 H 1 UNK 0.0594 85 H13 9.1851 -6.5050 -0.5775 H 1 UNK 0.1495 86 H14 11.0098 -11.9587 1.9969 H 1 UNK 0.1994 87 H15 12.5763 -11.4241 2.1830 H 1 UNK 0.1994 88 H16 12.0471 -11.9500 0.6937 H 1 UNK 0.1994 89 H17 11.0702 -9.5830 2.1137 H 1 UNK 0.0813 90 H18 10.5162 -10.1356 0.5501 H 1 UNK 0.0813 91 H19 11.4333 -7.6875 2.1241 H 1 UNK 0.0288 92 H20 12.5966 -6.5041 1.5562 H 1 UNK 0.0288 93 H21 12.8495 -9.8978 -0.3090 H 1 UNK 0.0317 94 H22 13.3124 -9.2228 1.2378 H 1 UNK 0.0317 95 H23 12.7975 -7.4881 -0.5083 H 1 UNK 0.0268 96 H24 11.1429 -8.0624 -0.5075 H 1 UNK 0.0268 97 H25 11.7384 -11.8860 -2.0957 H 1 UNK 0.1653 98 H26 10.9020 -9.5574 -2.6055 H 1 UNK 0.0810 99 H27 7.5268 -9.0279 -1.9232 H 1 UNK 0.0337 100 H28 8.9263 -8.0243 -1.6348 H 1 UNK 0.0337 101 H29 7.7311 -9.5493 0.6215 H 1 UNK 0.0598 102 H30 6.5334 -7.0008 0.5514 H 1 UNK 0.1495 103 H31 7.2079 -11.0181 0.4812 H 1 UNK 0.0624 104 H32 10.9226 -14.0670 -0.5778 H 1 UNK 0.0638 105 H33 7.3141 -13.2555 1.4648 H 1 UNK 0.0618 106 H34 9.1316 -14.7524 0.9372 H 1 UNK 0.0618 107 H35 3.7830 -8.0013 0.7063 H 1 UNK 0.0598 108 H36 3.7405 -8.6306 -2.1465 H 1 UNK 0.0336 109 H37 2.6750 -7.3380 -1.6695 H 1 UNK 0.0336 110 H38 5.3071 -5.9911 -0.6985 H 1 UNK 0.1495 111 H39 3.4860 -10.8808 -1.1237 H 1 UNK 0.0620 112 H40 0.7928 -7.7834 -0.1950 H 1 UNK 0.0620 113 H41 -0.7298 -9.4021 0.7873 H 1 UNK 0.0618 114 H42 1.9672 -12.4985 -0.1336 H 1 UNK 0.0618 115 H43 -0.1377 -11.7576 0.8264 H 1 UNK 0.0618 116 H44 4.2077 -3.7937 -0.8328 H 1 UNK 0.0603 117 H45 2.7293 -2.7484 1.3726 H 1 UNK 0.1497 118 H46 5.1529 -4.5630 1.8476 H 1 UNK 0.0407 119 H47 4.9289 -2.8528 1.6564 H 1 UNK 0.0407 120 H48 -0.1044 -2.2038 -0.7865 H 1 UNK 0.0952 121 H49 1.6846 -0.4365 -0.5906 H 1 UNK 0.0373 122 H50 1.6982 -0.7284 1.1302 H 1 UNK 0.0373 123 H51 0.6882 -2.7489 1.9771 H 1 UNK 0.2002 124 H52 -0.3222 -3.6952 1.0508 H 1 UNK 0.2002 125 H53 -0.7903 -2.1578 1.4883 H 1 UNK 0.2002 126 H54 -0.2046 -0.0489 2.5071 H 1 UNK 0.0620 127 H55 -0.2958 0.5746 -1.6533 H 1 UNK 0.0620 128 H56 -2.2423 2.0059 -1.3965 H 1 UNK 0.0618 129 H57 -2.1527 1.3802 2.7641 H 1 UNK 0.0618 130 H58 -3.1732 2.4040 0.8117 H 1 UNK 0.0618 131 H59 8.4603 3.6919 -0.0372 H 1 UNK 0.0546 132 H60 5.6049 4.3475 -0.7105 H 1 UNK 0.0576 133 H61 6.8485 4.2565 -1.9387 H 1 UNK 0.0576 134 H62 6.9009 5.9420 0.3626 H 1 UNK 0.2095 135 H63 7.4718 2.6841 1.9522 H 1 UNK 0.0610 136 H64 6.6252 5.3720 1.5305 H 1 UNK 0.2098 137 H65 4.8524 3.7767 0.9269 H 1 UNK 0.0255 138 H66 5.0981 3.0281 2.4865 H 1 UNK 0.0255 139 H67 5.2759 2.0845 1.0267 H 1 UNK 0.0255 @BOND 1 1 3 2 2 1 7 am 3 2 1 1 4 4 2 1 5 2 6 1 6 9 4 am 7 6 5 1 8 5 53 1 9 8 9 1 10 8 11 1 11 12 8 1 12 9 10 2 13 11 13 1 14 11 14 1 15 15 12 am 16 15 16 2 17 17 15 1 18 18 17 1 19 17 21 1 20 28 18 am 21 20 19 1 22 22 20 1 23 21 23 1 24 23 22 1 25 24 26 ar 26 24 27 ar 27 29 24 1 28 26 25 ar 29 30 25 ar 30 27 30 ar 31 27 34 ar 32 31 28 1 33 28 32 2 34 30 35 ar 35 31 29 1 36 31 33 1 37 33 38 am 38 34 36 ar 39 35 37 ar 40 36 37 ar 41 38 39 1 42 38 40 2 43 39 41 1 44 39 42 1 45 41 43 1 46 42 49 am 47 43 44 ar 48 43 45 ar 49 44 47 ar 50 45 46 ar 51 46 48 ar 52 47 48 ar 53 49 50 1 54 49 51 2 55 50 52 1 56 50 54 1 57 52 55 am 58 53 54 1 59 55 57 2 60 55 56 1 61 56 58 1 62 56 59 1 63 58 60 1 64 60 61 ar 65 60 62 ar 66 61 64 ar 67 62 63 ar 68 63 65 ar 69 64 65 ar 70 7 66 1 71 66 67 1 72 66 69 1 73 67 68 1 74 69 70 1 75 69 71 1 76 2 72 1 77 4 73 1 78 6 74 1 79 6 75 1 80 7 76 1 81 8 77 1 82 11 78 1 83 12 79 1 84 13 80 1 85 14 81 1 86 14 82 1 87 14 83 1 88 17 84 1 89 18 85 1 90 19 86 1 91 19 87 1 92 19 88 1 93 20 89 1 94 20 90 1 95 21 91 1 96 21 92 1 97 22 93 1 98 22 94 1 99 23 95 1 100 23 96 1 101 25 97 1 102 26 98 1 103 29 99 1 104 29 100 1 105 31 101 1 106 33 102 1 107 34 103 1 108 35 104 1 109 36 105 1 110 37 106 1 111 39 107 1 112 41 108 1 113 41 109 1 114 42 110 1 115 44 111 1 116 45 112 1 117 46 113 1 118 47 114 1 119 48 115 1 120 50 116 1 121 52 117 1 122 54 118 1 123 54 119 1 124 56 120 1 125 58 121 1 126 58 122 1 127 59 123 1 128 59 124 1 129 59 125 1 130 61 126 1 131 62 127 1 132 63 128 1 133 64 129 1 134 65 130 1 135 66 131 1 136 67 132 1 137 67 133 1 138 68 134 1 139 69 135 1 140 70 136 1 141 71 137 1 142 71 138 1 143 71 139 1