REMARK Name = BDB004386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.483 0.165 -0.527 0.00 0.00 +0.089 C ATOM 2 C LIG 1 -0.050 -0.074 -0.009 0.00 0.00 +0.028 C ATOM 3 C LIG 1 0.921 -0.148 -1.189 0.00 0.00 +0.090 C ATOM 4 C LIG 1 0.571 -1.395 -2.025 0.00 0.00 +0.093 C ATOM 5 N LIG 1 -0.872 -1.644 -2.158 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -1.070 -2.062 -3.066 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.702 -0.471 -1.917 0.00 0.00 +0.093 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -3.835 0.040 0.160 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -4.035 0.349 -0.780 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -2.530 -0.235 0.518 0.00 0.00 +0.218 C ATOM 11 O LIG 1 -2.233 -0.678 1.623 0.00 0.00 -0.275 OA BRANCH 8 12 ATOM 12 C LIG 1 -4.965 -0.210 1.059 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 -6.160 0.686 0.689 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 O LIG 1 -7.256 0.455 1.571 0.00 0.00 -0.378 OA BRANCH 14 16 ATOM 15 C LIG 1 -8.346 2.629 1.694 0.00 0.00 +0.034 C ATOM 16 C LIG 1 -8.429 1.188 1.226 0.00 0.00 +0.156 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 C LIG 1 -5.295 -1.714 1.227 0.00 0.00 +0.027 C BRANCH 17 18 ATOM 18 C LIG 1 -5.907 -2.531 0.068 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -5.137 -2.428 -1.244 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -7.395 -2.266 -0.160 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 3 21 ATOM 21 C LIG 1 2.375 -0.198 -0.701 0.00 0.00 +0.225 C ATOM 22 N LIG 1 3.065 1.030 -0.603 0.00 0.00 -0.253 N ATOM 23 O LIG 1 2.867 -1.297 -0.423 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 4.471 1.048 -0.269 0.00 0.00 +0.131 A ATOM 25 N LIG 1 5.213 2.061 -0.781 0.00 0.00 -0.239 NA ATOM 26 C LIG 1 6.533 2.098 -0.501 0.00 0.00 +0.120 A ATOM 27 C LIG 1 7.193 1.171 0.291 0.00 0.00 +0.012 A ATOM 28 C LIG 1 6.426 0.137 0.827 0.00 0.00 +0.128 A ATOM 29 C LIG 1 5.055 0.089 0.557 0.00 0.00 +0.090 A BRANCH 27 30 ATOM 30 C LIG 1 8.678 1.284 0.509 0.00 0.00 +0.037 C ATOM 31 C LIG 1 9.465 0.488 -0.523 0.00 0.00 +0.009 C ENDBRANCH 27 30 BRANCH 28 32 ATOM 32 O LIG 1 7.103 -0.769 1.601 0.00 0.00 -0.492 OA BRANCH 32 33 ATOM 33 C LIG 1 6.385 -1.919 2.052 0.00 0.00 +0.225 C ATOM 34 C LIG 1 7.360 -2.818 2.790 0.00 0.00 +0.048 C ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 22 24 BRANCH 22 35 ATOM 35 C LIG 1 2.529 2.259 -1.177 0.00 0.00 +0.083 C ATOM 36 C LIG 1 1.386 3.023 -0.539 0.00 0.00 +0.025 C ATOM 37 C LIG 1 2.751 3.622 -0.553 0.00 0.00 +0.025 C ENDBRANCH 22 35 ENDBRANCH 3 21 TORSDOF 13