REMARK Name = BDB061401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.390 -4.367 -0.622 0.00 0.00 -0.302 N ATOM 2 H LIG 1 1.827 -3.568 -0.919 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.991 -4.891 0.593 0.00 0.00 +0.239 C ATOM 4 O LIG 1 2.721 -5.547 1.331 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.539 -4.557 0.938 0.00 0.00 +0.255 C BRANCH 5 6 ATOM 6 O LIG 1 0.253 -3.177 0.734 0.00 0.00 -0.371 OA BRANCH 6 7 ATOM 7 C LIG 1 0.784 -2.354 1.772 0.00 0.00 +0.162 C BRANCH 7 8 ATOM 8 C LIG 1 0.504 -0.878 1.492 0.00 0.00 +0.056 C BRANCH 8 9 ATOM 9 C LIG 1 -0.979 -0.520 1.577 0.00 0.00 +0.162 C BRANCH 9 10 ATOM 10 O LIG 1 -1.659 -0.947 0.400 0.00 0.00 -0.378 OA BRANCH 10 11 ATOM 11 C LIG 1 -3.068 -0.716 0.446 0.00 0.00 +0.178 C BRANCH 11 12 ATOM 12 C LIG 1 -3.421 0.689 -0.059 0.00 0.00 +0.132 C BRANCH 12 13 ATOM 13 N LIG 1 -4.710 1.180 0.401 0.00 0.00 -0.313 N ATOM 14 H LIG 1 -4.751 2.137 0.733 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -5.882 0.544 0.059 0.00 0.00 +0.216 C ATOM 16 O LIG 1 -5.926 -0.545 -0.507 0.00 0.00 -0.276 OA BRANCH 15 17 ATOM 17 C LIG 1 -7.141 1.283 0.441 0.00 0.00 +0.130 C BRANCH 17 18 ATOM 18 C LIG 1 -7.416 2.463 -0.490 0.00 0.00 +0.183 C ATOM 19 C LIG 1 -7.412 2.139 -1.947 0.00 0.00 +0.163 A ATOM 20 N LIG 1 -8.382 1.383 -2.580 0.00 0.00 -0.275 N ATOM 21 C LIG 1 -7.895 1.232 -3.873 0.00 0.00 +0.135 A ATOM 22 N LIG 1 -6.758 1.887 -3.994 0.00 0.00 -0.134 NA ATOM 23 C LIG 1 -8.567 0.542 -4.997 0.00 0.00 +0.088 C ATOM 24 C LIG 1 -9.535 0.908 -1.946 0.00 0.00 +0.097 A ATOM 25 S LIG 1 -10.280 -0.507 -2.490 0.00 0.00 -0.075 S ATOM 26 C LIG 1 -11.322 -0.559 -1.143 0.00 0.00 -0.008 A ATOM 27 C LIG 1 -11.136 0.527 -0.301 0.00 0.00 -0.029 A ATOM 28 C LIG 1 -11.875 0.707 0.993 0.00 0.00 +0.045 C ATOM 29 C LIG 1 -12.260 -1.714 -0.983 0.00 0.00 +0.052 C ATOM 30 C LIG 1 -10.143 1.454 -0.828 0.00 0.00 +0.035 A ATOM 31 C LIG 1 -9.816 2.778 -0.273 0.00 0.00 +0.076 C ATOM 32 N LIG 1 -6.454 2.451 -2.793 0.00 0.00 -0.132 NA ATOM 33 N LIG 1 -8.616 3.204 -0.093 0.00 0.00 -0.271 NA BRANCH 31 34 ATOM 34 C LIG 1 -10.942 3.702 0.073 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -10.778 4.618 1.124 0.00 0.00 +0.011 A ATOM 36 C LIG 1 -11.805 5.508 1.446 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -12.994 5.490 0.715 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 -14.263 6.582 1.117 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 -13.161 4.596 -0.342 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -12.131 3.708 -0.670 0.00 0.00 +0.011 A ENDBRANCH 31 34 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 41 ATOM 41 C LIG 1 3.810 -4.295 -0.961 0.00 0.00 +0.164 C BRANCH 41 44 ATOM 42 C LIG 1 5.895 -1.694 1.011 0.00 0.00 +0.164 C ATOM 43 N LIG 1 5.436 -2.950 0.419 0.00 0.00 -0.286 N ATOM 44 C LIG 1 4.294 -2.954 -0.353 0.00 0.00 +0.237 C ATOM 45 O LIG 1 3.660 -1.908 -0.543 0.00 0.00 -0.274 OA ATOM 46 C LIG 1 6.006 -4.092 1.127 0.00 0.00 +0.140 C ATOM 47 C LIG 1 6.490 -3.499 2.455 0.00 0.00 +0.134 C ATOM 48 C LIG 1 6.941 -2.103 2.054 0.00 0.00 +0.065 C BRANCH 42 51 ATOM 49 N LIG 1 6.559 0.563 0.367 0.00 0.00 -0.307 N ATOM 50 H LIG 1 6.151 0.828 1.255 0.00 0.00 +0.149 HD ATOM 51 C LIG 1 6.540 -0.760 -0.023 0.00 0.00 +0.234 C ATOM 52 O LIG 1 7.067 -1.161 -1.060 0.00 0.00 -0.274 OA BRANCH 49 53 ATOM 53 C LIG 1 7.181 1.609 -0.425 0.00 0.00 +0.100 C ATOM 54 C LIG 1 6.122 2.614 -0.881 0.00 0.00 +0.033 C BRANCH 53 58 ATOM 55 C LIG 1 10.520 3.173 1.891 0.00 0.00 -0.010 A ATOM 56 C LIG 1 9.273 3.806 1.949 0.00 0.00 +0.009 A ATOM 57 C LIG 1 8.188 3.323 1.204 0.00 0.00 +0.006 A ATOM 58 C LIG 1 8.330 2.200 0.378 0.00 0.00 -0.027 A ATOM 59 C LIG 1 9.579 1.559 0.339 0.00 0.00 +0.006 A ATOM 60 C LIG 1 10.663 2.042 1.081 0.00 0.00 +0.009 A BRANCH 55 63 ATOM 61 C LIG 1 13.443 4.069 0.835 0.00 0.00 +0.067 C ATOM 62 C LIG 1 12.935 4.047 2.234 0.00 0.00 +0.053 A ATOM 63 C LIG 1 11.664 3.673 2.656 0.00 0.00 +0.042 A ATOM 64 S LIG 1 11.559 3.836 4.366 0.00 0.00 -0.075 S ATOM 65 C LIG 1 13.181 4.378 4.402 0.00 0.00 +0.156 A ATOM 66 N LIG 1 13.796 4.443 3.245 0.00 0.00 -0.252 NA ENDBRANCH 55 63 ENDBRANCH 53 58 ENDBRANCH 49 53 ENDBRANCH 42 51 BRANCH 47 67 ATOM 67 O LIG 1 5.415 -3.373 3.388 0.00 0.00 -0.390 OA ATOM 68 H LIG 1 4.936 -4.220 3.413 0.00 0.00 +0.210 HD ENDBRANCH 47 67 ENDBRANCH 41 44 BRANCH 41 69 ATOM 69 C LIG 1 4.079 -4.421 -2.493 0.00 0.00 -0.011 C ATOM 70 C LIG 1 5.597 -4.366 -2.760 0.00 0.00 +0.013 C ATOM 71 C LIG 1 3.563 -5.791 -2.987 0.00 0.00 +0.013 C ATOM 72 C LIG 1 3.390 -3.320 -3.320 0.00 0.00 +0.013 C ENDBRANCH 41 69 ENDBRANCH 1 41 TORSDOF 20