REMARK Name = BDB033636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.776 0.291 -0.589 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -2.298 -0.992 -0.577 0.00 0.00 +0.255 C ATOM 3 O LIG 1 -2.662 -1.947 -1.235 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.213 -1.029 0.401 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -1.119 0.232 0.961 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -0.193 0.528 1.941 0.00 0.00 +0.015 A ATOM 7 C LIG 1 0.660 -0.505 2.346 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.567 -1.791 1.768 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -0.384 -2.066 0.782 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -2.142 1.070 0.340 0.00 0.00 +0.254 C ATOM 11 O LIG 1 -2.352 2.227 0.649 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 -7.362 2.896 -2.111 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -6.345 2.245 -1.892 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -6.269 1.387 -0.823 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -7.071 1.380 -0.206 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -5.172 0.676 -0.389 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -5.214 0.048 0.668 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -3.965 0.679 -1.333 0.00 0.00 +0.171 C ATOM 19 C LIG 1 -3.854 2.027 -2.038 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -5.141 2.298 -2.804 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 8 21 ATOM 21 N LIG 1 1.476 -2.792 2.203 0.00 0.00 -0.216 N ATOM 22 H LIG 1 1.853 -2.735 3.149 0.00 0.00 +0.174 HD BRANCH 21 23 ATOM 23 S LIG 1 2.585 -3.456 1.115 0.00 0.00 +0.072 S ATOM 24 O LIG 1 1.867 -4.098 0.036 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 3.554 -4.176 1.914 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 3.398 -2.019 0.459 0.00 0.00 +0.112 A ATOM 27 C LIG 1 4.394 -1.393 1.215 0.00 0.00 +0.074 A ATOM 28 C LIG 1 5.044 -0.261 0.716 0.00 0.00 +0.132 A ATOM 29 C LIG 1 4.693 0.226 -0.546 0.00 0.00 +0.046 A ATOM 30 C LIG 1 3.708 -0.416 -1.306 0.00 0.00 +0.005 A ATOM 31 C LIG 1 3.060 -1.544 -0.809 0.00 0.00 +0.029 A BRANCH 28 32 ATOM 32 O LIG 1 5.986 0.262 1.555 0.00 0.00 -0.406 OA BRANCH 32 33 ATOM 33 C LIG 1 6.703 1.405 1.118 0.00 0.00 +0.575 C ATOM 34 F LIG 1 7.395 1.144 -0.011 0.00 0.00 -0.133 F ATOM 35 F LIG 1 7.582 1.758 2.081 0.00 0.00 -0.133 F ATOM 36 F LIG 1 5.870 2.446 0.908 0.00 0.00 -0.133 F ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 23 26 ENDBRANCH 21 23 ENDBRANCH 8 21 TORSDOF 6