REMARK Name = BDB061543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.210 -3.110 -1.527 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -3.384 -1.966 -0.629 0.00 0.00 -0.306 N ATOM 3 C LIG 1 -2.229 -1.149 -0.364 0.00 0.00 +0.106 A ATOM 4 C LIG 1 -2.216 0.194 0.017 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.045 0.882 0.139 0.00 0.00 -0.195 NA ATOM 6 C LIG 1 0.125 0.272 -0.081 0.00 0.00 +0.221 A ATOM 7 N LIG 1 0.208 -1.008 -0.426 0.00 0.00 -0.220 NA ATOM 8 N LIG 1 -3.404 0.926 0.273 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -3.195 2.378 0.195 0.00 0.00 +0.151 C ATOM 10 C LIG 1 -4.407 0.444 1.063 0.00 0.00 +0.063 A ATOM 11 C LIG 1 -4.934 -0.819 0.935 0.00 0.00 +0.100 A ATOM 12 S LIG 1 -6.180 -1.100 2.093 0.00 0.00 -0.090 S ATOM 13 C LIG 1 -6.023 0.461 2.751 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -5.049 1.187 2.107 0.00 0.00 +0.034 A ATOM 15 C LIG 1 -0.955 -1.674 -0.562 0.00 0.00 +0.144 A ATOM 16 C LIG 1 -4.655 -1.863 -0.028 0.00 0.00 +0.267 A ATOM 17 O LIG 1 -5.514 -2.708 -0.305 0.00 0.00 -0.266 OA ENDROOT BRANCH 6 18 ATOM 18 N LIG 1 1.250 1.071 0.091 0.00 0.00 -0.284 N ATOM 19 H LIG 1 0.955 1.999 0.358 0.00 0.00 +0.155 HD BRANCH 18 20 ATOM 20 C LIG 1 2.623 0.869 -0.083 0.00 0.00 +0.034 A ATOM 21 C LIG 1 3.182 -0.325 -0.556 0.00 0.00 +0.025 A ATOM 22 C LIG 1 4.567 -0.477 -0.695 0.00 0.00 +0.030 A ATOM 23 C LIG 1 5.413 0.573 -0.343 0.00 0.00 +0.105 A ATOM 24 C LIG 1 4.887 1.776 0.124 0.00 0.00 +0.030 A ATOM 25 C LIG 1 3.502 1.914 0.255 0.00 0.00 +0.025 A BRANCH 23 26 ATOM 26 S LIG 1 7.167 0.393 -0.515 0.00 0.00 +0.056 S ATOM 27 O LIG 1 7.747 1.703 -0.691 0.00 0.00 -0.153 OA ATOM 28 O LIG 1 7.431 -0.704 -1.417 0.00 0.00 -0.153 OA BRANCH 26 29 ATOM 29 N LIG 1 7.597 -0.163 1.016 0.00 0.00 -0.204 NA ATOM 30 H LIG 1 6.832 -0.120 1.689 0.00 0.00 +0.144 HD ATOM 31 H LIG 1 7.973 -1.109 0.928 0.00 0.00 +0.144 HD ENDBRANCH 26 29 ENDBRANCH 23 26 ENDBRANCH 18 20 ENDBRANCH 6 18 TORSDOF 4