REMARK Name = BDB015554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.814 0.468 0.156 0.00 0.00 +0.145 A ATOM 2 N LIG 1 1.474 -0.820 0.231 0.00 0.00 -0.178 NA ATOM 3 C LIG 1 0.160 -1.062 0.230 0.00 0.00 +0.326 A ATOM 4 N LIG 1 -0.802 -0.126 0.185 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -0.406 1.159 0.100 0.00 0.00 +0.081 A ATOM 6 C LIG 1 0.925 1.513 0.070 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.503 2.154 -0.006 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.414 3.345 0.618 0.00 0.00 +0.098 A ATOM 9 N LIG 1 -2.425 4.293 0.555 0.00 0.00 -0.318 N ATOM 10 C LIG 1 -2.242 5.554 1.258 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -3.611 4.076 -0.144 0.00 0.00 +0.251 A ATOM 12 O LIG 1 -4.538 4.877 -0.232 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 -3.728 2.758 -0.816 0.00 0.00 +0.071 A ATOM 14 C LIG 1 -2.731 1.868 -0.737 0.00 0.00 +0.017 A ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 N LIG 1 3.207 0.690 0.081 0.00 0.00 -0.204 N ATOM 16 H LIG 1 3.550 1.566 0.470 0.00 0.00 +0.175 HD BRANCH 15 17 ATOM 17 S LIG 1 3.882 0.452 -1.438 0.00 0.00 +0.044 S ATOM 18 O LIG 1 5.161 1.129 -1.391 0.00 0.00 -0.155 OA ATOM 19 O LIG 1 2.907 0.832 -2.439 0.00 0.00 -0.155 OA BRANCH 17 20 ATOM 20 C LIG 1 4.167 -1.316 -1.520 0.00 0.00 +0.188 C BRANCH 20 22 ATOM 21 C LIG 1 6.285 -1.539 -0.112 0.00 0.00 +0.005 C ATOM 22 C LIG 1 4.828 -1.934 -0.294 0.00 0.00 +0.021 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 3 23 ATOM 23 O LIG 1 -0.187 -2.405 0.313 0.00 0.00 -0.422 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.496 -2.703 0.005 0.00 0.00 +0.153 A ATOM 25 C LIG 1 -1.909 -2.815 -1.330 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 -0.812 -2.581 -2.643 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 -3.235 -3.135 -1.624 0.00 0.00 +0.024 A ATOM 28 C LIG 1 -4.143 -3.357 -0.589 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -3.727 -3.270 0.741 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -2.396 -2.959 1.055 0.00 0.00 -0.007 A ATOM 31 C LIG 1 -1.966 -2.857 2.490 0.00 0.00 +0.047 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7