REMARK Name = BDB021121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.133 1.923 0.505 0.00 0.00 +0.251 C ATOM 2 N LIG 1 0.132 1.323 -0.237 0.00 0.00 -0.311 N ATOM 3 H LIG 1 0.111 0.314 -0.285 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.210 3.139 0.654 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 19 ATOM 5 C LIG 1 2.959 -0.127 -1.030 0.00 0.00 +0.046 C ATOM 6 C LIG 1 2.873 0.030 0.459 0.00 0.00 -0.020 A ATOM 7 C LIG 1 3.637 -0.750 1.434 0.00 0.00 +0.035 A ATOM 8 C LIG 1 4.488 -1.909 1.137 0.00 0.00 +0.076 C ATOM 9 N LIG 1 5.626 -2.125 1.680 0.00 0.00 -0.271 NA ATOM 10 C LIG 1 6.269 -1.297 2.697 0.00 0.00 +0.183 C ATOM 11 C LIG 1 5.402 -1.128 3.905 0.00 0.00 +0.163 A ATOM 12 N LIG 1 4.117 -0.617 3.874 0.00 0.00 -0.275 N ATOM 13 C LIG 1 3.754 -0.548 5.213 0.00 0.00 +0.135 A ATOM 14 C LIG 1 2.420 -0.188 5.746 0.00 0.00 +0.088 C ATOM 15 N LIG 1 4.754 -0.955 5.964 0.00 0.00 -0.134 NA ATOM 16 N LIG 1 5.777 -1.323 5.150 0.00 0.00 -0.132 NA ATOM 17 C LIG 1 3.437 -0.245 2.709 0.00 0.00 +0.097 A ATOM 18 S LIG 1 2.315 1.014 2.770 0.00 0.00 -0.065 S ATOM 19 C LIG 1 2.075 0.980 1.084 0.00 0.00 +0.079 A BRANCH 8 20 ATOM 20 C LIG 1 3.989 -2.922 0.164 0.00 0.00 +0.001 A ATOM 21 C LIG 1 4.884 -3.482 -0.760 0.00 0.00 +0.011 A ATOM 22 C LIG 1 4.435 -4.442 -1.670 0.00 0.00 +0.020 A ATOM 23 C LIG 1 3.102 -4.852 -1.647 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 2.548 -6.036 -2.765 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 2.211 -4.311 -0.717 0.00 0.00 +0.020 A ATOM 26 C LIG 1 2.654 -3.350 0.195 0.00 0.00 +0.011 A ENDBRANCH 8 20 BRANCH 10 27 ATOM 27 C LIG 1 6.776 0.046 2.161 0.00 0.00 +0.130 C BRANCH 27 28 ATOM 28 C LIG 1 7.987 -0.077 1.259 0.00 0.00 +0.215 C ATOM 29 N LIG 1 8.381 1.145 0.750 0.00 0.00 -0.315 N ATOM 30 H LIG 1 7.954 1.985 1.121 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 8.567 -1.125 1.009 0.00 0.00 -0.276 OA BRANCH 29 32 ATOM 32 C LIG 1 9.577 1.303 -0.059 0.00 0.00 +0.105 C BRANCH 32 33 ATOM 33 C LIG 1 10.834 1.326 0.808 0.00 0.00 +0.034 C BRANCH 33 34 ATOM 34 C LIG 1 12.066 1.833 0.051 0.00 0.00 +0.086 C BRANCH 34 35 ATOM 35 N LIG 1 12.377 1.078 -1.165 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 13.450 1.723 -1.936 0.00 0.00 +0.100 C ATOM 37 C LIG 1 13.745 1.007 -3.281 0.00 0.00 +0.099 C ATOM 38 N LIG 1 13.467 -0.444 -3.335 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 12.136 -0.700 -3.888 0.00 0.00 +0.105 C ATOM 40 C LIG 1 13.587 -1.016 -1.981 0.00 0.00 +0.099 C ATOM 41 C LIG 1 12.729 -0.330 -0.884 0.00 0.00 +0.100 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 10 27 ENDBRANCH 1 19 BRANCH 2 42 ATOM 42 C LIG 1 -0.892 2.087 -0.924 0.00 0.00 +0.104 C BRANCH 42 43 ATOM 43 C LIG 1 -1.882 2.750 0.037 0.00 0.00 +0.019 C BRANCH 43 44 ATOM 44 C LIG 1 -2.922 3.602 -0.696 0.00 0.00 +0.002 C BRANCH 44 45 ATOM 45 C LIG 1 -4.088 2.817 -1.313 0.00 0.00 +0.000 C BRANCH 45 46 ATOM 46 C LIG 1 -5.369 2.864 -0.464 0.00 0.00 +0.000 C BRANCH 46 47 ATOM 47 C LIG 1 -5.461 1.752 0.579 0.00 0.00 +0.002 C BRANCH 47 48 ATOM 48 C LIG 1 -6.606 2.029 1.563 0.00 0.00 +0.019 C BRANCH 48 49 ATOM 49 C LIG 1 -6.885 0.846 2.486 0.00 0.00 +0.104 C BRANCH 49 50 ATOM 50 N LIG 1 -7.663 -0.186 1.833 0.00 0.00 -0.313 N ATOM 51 H LIG 1 -7.876 -0.119 0.839 0.00 0.00 +0.149 HD ATOM 52 C LIG 1 -8.166 -1.270 2.519 0.00 0.00 +0.251 C ATOM 53 O LIG 1 -7.996 -1.449 3.723 0.00 0.00 -0.272 OA BRANCH 52 54 ATOM 54 C LIG 1 -9.011 -2.216 1.665 0.00 0.00 +0.324 C BRANCH 54 55 ATOM 55 O LIG 1 -8.675 -2.087 0.279 0.00 0.00 -0.482 OA BRANCH 55 56 ATOM 56 C LIG 1 -9.589 -2.723 -0.504 0.00 0.00 +0.134 A ATOM 57 C LIG 1 -10.745 -2.110 -0.942 0.00 0.00 +0.091 A ATOM 58 C LIG 1 -11.296 -0.780 -0.683 0.00 0.00 +0.258 C ATOM 59 N LIG 1 -12.476 -0.700 -1.369 0.00 0.00 -0.222 N ATOM 60 C LIG 1 -12.730 -1.853 -2.065 0.00 0.00 +0.255 C ATOM 61 O LIG 1 -13.683 -2.132 -2.765 0.00 0.00 -0.270 OA ATOM 62 O LIG 1 -10.768 0.069 0.009 0.00 0.00 -0.269 OA ATOM 63 C LIG 1 -11.621 -2.762 -1.791 0.00 0.00 +0.053 A ATOM 64 C LIG 1 -11.391 -4.045 -2.249 0.00 0.00 +0.014 A ATOM 65 C LIG 1 -10.218 -4.674 -1.824 0.00 0.00 +0.004 A ATOM 66 C LIG 1 -9.317 -4.014 -0.966 0.00 0.00 +0.046 A BRANCH 59 67 ATOM 67 C LIG 1 -13.326 0.480 -1.450 0.00 0.00 +0.171 C ATOM 68 C LIG 1 -12.588 1.573 -2.226 0.00 0.00 +0.240 C ATOM 69 O LIG 1 -11.942 1.354 -3.252 0.00 0.00 -0.273 OA ATOM 70 N LIG 1 -12.678 2.845 -1.723 0.00 0.00 -0.255 N ATOM 71 H LIG 1 -12.212 3.550 -2.280 0.00 0.00 +0.158 HD ATOM 72 C LIG 1 -12.720 3.153 -0.389 0.00 0.00 +0.219 C ATOM 73 O LIG 1 -12.376 4.263 0.007 0.00 0.00 -0.275 OA ATOM 74 C LIG 1 -13.118 2.050 0.560 0.00 0.00 +0.098 C ATOM 75 C LIG 1 -13.916 0.948 -0.122 0.00 0.00 +0.041 C ENDBRANCH 59 67 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 52 54 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 21