REMARK Name = BDB011584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.770 0.253 0.479 0.00 0.00 +0.147 A ATOM 2 N LIG 1 0.659 -0.228 -0.222 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.396 0.590 0.118 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -1.830 0.597 -0.263 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -2.458 1.883 0.169 0.00 0.00 -0.242 N ATOM 6 C LIG 1 -1.883 2.764 1.091 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -0.578 2.554 1.436 0.00 0.00 -0.252 N ATOM 8 H LIG 1 -0.125 3.220 2.043 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -2.461 3.742 1.571 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 0.152 1.536 0.928 0.00 0.00 +0.150 A ATOM 11 N LIG 1 1.461 1.339 1.169 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.819 2.099 -0.223 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.192 2.262 -1.574 0.00 0.00 -0.029 A ATOM 14 C LIG 1 -3.199 2.369 -2.698 0.00 0.00 +0.045 C ATOM 15 C LIG 1 -5.557 2.366 -1.895 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.532 2.352 -0.897 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -6.151 2.237 0.435 0.00 0.00 +0.043 A ATOM 18 CL LIG 1 -7.352 2.223 1.667 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -4.807 2.117 0.776 0.00 0.00 +0.043 A ENDBRANCH 5 12 BRANCH 4 20 ATOM 20 C LIG 1 -2.639 -0.625 0.201 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -2.690 -1.121 1.527 0.00 0.00 -0.044 A ATOM 22 C LIG 1 -1.925 -0.517 2.674 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -3.488 -2.248 1.812 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -4.248 -2.863 0.821 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -5.213 -4.234 1.205 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -4.232 -2.372 -0.475 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.439 -1.265 -0.778 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 30 ATOM 28 C LIG 1 5.397 -0.229 -0.383 0.00 0.00 +0.038 A ATOM 29 C LIG 1 4.103 0.305 -0.318 0.00 0.00 +0.028 A ATOM 30 C LIG 1 3.112 -0.325 0.445 0.00 0.00 +0.060 A ATOM 31 C LIG 1 3.443 -1.481 1.166 0.00 0.00 +0.131 A ATOM 32 C LIG 1 4.722 -2.036 1.079 0.00 0.00 +0.047 A ATOM 33 C LIG 1 5.702 -1.410 0.306 0.00 0.00 +0.016 A BRANCH 28 37 ATOM 34 C LIG 1 8.751 1.111 -1.490 0.00 0.00 +0.128 C ATOM 35 N LIG 1 7.716 0.371 -0.811 0.00 0.00 -0.314 N ATOM 36 H LIG 1 7.899 0.072 0.138 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 6.405 0.461 -1.231 0.00 0.00 +0.244 C ATOM 38 O LIG 1 6.046 1.085 -2.222 0.00 0.00 -0.270 OA ENDBRANCH 28 37 BRANCH 31 39 ATOM 39 O LIG 1 2.508 -2.149 1.914 0.00 0.00 -0.494 OA ATOM 40 C LIG 1 2.476 -1.626 3.244 0.00 0.00 +0.277 C ENDBRANCH 31 39 ENDBRANCH 1 30 BRANCH 2 41 ATOM 41 C LIG 1 0.712 -1.339 -1.172 0.00 0.00 +0.083 C ATOM 42 C LIG 1 0.131 -2.637 -0.616 0.00 0.00 +0.030 C ATOM 43 C LIG 1 0.137 -1.004 -2.549 0.00 0.00 +0.030 C ENDBRANCH 2 41 TORSDOF 6