REMARK Name = BDB004150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.368 -0.541 1.113 0.00 0.00 +0.215 C ATOM 2 N LIG 1 -1.093 -0.640 1.646 0.00 0.00 -0.315 N ATOM 3 H LIG 1 -0.298 -0.582 1.024 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -3.376 -0.769 1.771 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.356 -0.052 -0.330 0.00 0.00 +0.130 C BRANCH 5 13 ATOM 6 C LIG 1 -8.608 0.105 -5.188 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -7.696 -0.141 -4.029 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -7.250 0.762 -3.074 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -7.610 2.218 -3.084 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -6.404 0.113 -2.077 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -5.902 0.725 -0.841 0.00 0.00 +0.076 C ATOM 12 N LIG 1 -4.696 0.597 -0.422 0.00 0.00 -0.271 NA ATOM 13 C LIG 1 -3.683 -0.216 -1.086 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -4.068 -1.655 -1.225 0.00 0.00 +0.163 A ATOM 15 N LIG 1 -5.223 -2.068 -1.870 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -5.134 -3.456 -1.859 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -6.186 -4.409 -2.286 0.00 0.00 +0.088 C ATOM 18 N LIG 1 -3.985 -3.822 -1.328 0.00 0.00 -0.134 NA ATOM 19 N LIG 1 -3.315 -2.700 -0.943 0.00 0.00 -0.132 NA ATOM 20 C LIG 1 -6.157 -1.198 -2.445 0.00 0.00 +0.097 A ATOM 21 S LIG 1 -7.048 -1.698 -3.790 0.00 0.00 -0.075 S BRANCH 11 22 ATOM 22 C LIG 1 -6.850 1.517 0.003 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -6.361 2.610 0.734 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -7.222 3.356 1.542 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -8.567 3.004 1.633 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -9.627 3.925 2.627 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -9.059 1.906 0.928 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -8.200 1.157 0.118 0.00 0.00 +0.011 A ENDBRANCH 11 22 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 2 29 ATOM 29 C LIG 1 -0.872 -1.140 2.987 0.00 0.00 +0.104 C BRANCH 29 30 ATOM 30 C LIG 1 -1.171 -0.103 4.071 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 -0.332 1.177 3.987 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 1.186 0.983 4.073 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 1.633 0.293 5.363 0.00 0.00 +0.002 C BRANCH 33 34 ATOM 34 C LIG 1 3.143 0.360 5.623 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 4.003 -0.432 4.631 0.00 0.00 +0.101 C BRANCH 35 36 ATOM 36 N LIG 1 4.162 0.305 3.381 0.00 0.00 -0.344 N ATOM 37 H LIG 1 4.298 1.304 3.527 0.00 0.00 +0.146 HD BRANCH 36 38 ATOM 38 C LIG 1 5.019 -0.189 2.390 0.00 0.00 +0.028 A ATOM 39 C LIG 1 5.420 0.691 1.369 0.00 0.00 +0.040 A ATOM 40 C LIG 1 6.240 0.221 0.328 0.00 0.00 +0.043 A ATOM 41 C LIG 1 6.647 -1.106 0.257 0.00 0.00 +0.080 A ATOM 42 N LIG 1 7.464 -1.413 -0.814 0.00 0.00 -0.224 NA ATOM 43 C LIG 1 7.674 -0.361 -1.568 0.00 0.00 +0.169 A ATOM 44 C LIG 1 6.205 -1.998 1.249 0.00 0.00 +0.031 A ATOM 45 S LIG 1 6.899 1.071 -1.011 0.00 0.00 -0.052 S ATOM 46 C LIG 1 5.389 -1.533 2.291 0.00 0.00 +0.025 A BRANCH 43 47 ATOM 47 N LIG 1 8.476 -0.301 -2.721 0.00 0.00 -0.234 N ATOM 48 C LIG 1 9.140 -1.476 -3.073 0.00 0.00 +0.314 C ATOM 49 O LIG 1 8.941 -2.609 -2.641 0.00 0.00 -0.252 OA ATOM 50 N LIG 1 10.131 -1.367 -4.021 0.00 0.00 -0.240 N ATOM 51 H LIG 1 10.443 -2.332 -4.104 0.00 0.00 +0.159 HD ATOM 52 C LIG 1 11.254 -0.649 -3.707 0.00 0.00 +0.220 C ATOM 53 O LIG 1 12.309 -1.210 -3.420 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 11.177 0.848 -3.906 0.00 0.00 +0.098 C ATOM 55 C LIG 1 10.030 1.544 -3.192 0.00 0.00 +0.029 C ATOM 56 C LIG 1 8.686 0.908 -3.517 0.00 0.00 +0.117 C ENDBRANCH 43 47 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 13