REMARK Name = BDB022338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.720 0.097 -0.858 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.389 0.522 -0.335 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.876 1.794 -0.651 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -0.638 2.183 -0.116 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.105 1.318 0.695 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.360 0.041 0.991 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -2.604 2.652 -1.527 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -2.076 3.960 -1.880 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -3.790 2.248 -2.113 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -4.436 2.917 -2.918 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -1.600 -0.342 0.457 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -4.324 0.929 -1.717 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -4.229 -1.115 -0.396 0.00 0.00 -0.340 N ATOM 14 H LIG 1 -4.020 -1.239 0.592 0.00 0.00 +0.146 HD BRANCH 13 16 ATOM 15 C LIG 1 -5.545 -2.184 -2.214 0.00 0.00 +0.028 C ATOM 16 C LIG 1 -5.462 -1.821 -0.737 0.00 0.00 +0.070 C BRANCH 16 17 ATOM 17 C LIG 1 -6.668 -1.065 -0.247 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -6.978 -0.989 1.228 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -7.858 -1.801 0.320 0.00 0.00 +0.005 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 20 ATOM 20 N LIG 1 0.370 -0.900 1.737 0.00 0.00 -0.313 N ATOM 21 H LIG 1 -0.220 -1.526 2.282 0.00 0.00 +0.152 HD BRANCH 20 22 ATOM 22 C LIG 1 1.737 -0.994 2.082 0.00 0.00 +0.055 A ATOM 23 C LIG 1 2.124 -1.627 3.273 0.00 0.00 +0.080 A ATOM 24 CL LIG 1 0.964 -2.334 4.338 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 3.472 -1.684 3.599 0.00 0.00 +0.135 A ATOM 26 N LIG 1 4.458 -1.163 2.834 0.00 0.00 -0.235 NA ATOM 27 C LIG 1 4.080 -0.558 1.676 0.00 0.00 +0.156 A ATOM 28 C LIG 1 2.747 -0.460 1.273 0.00 0.00 +0.073 A BRANCH 27 29 ATOM 29 N LIG 1 5.098 -0.001 0.843 0.00 0.00 -0.222 N ATOM 30 N LIG 1 4.821 0.636 -0.327 0.00 0.00 -0.173 NA ATOM 31 C LIG 1 6.013 1.015 -0.790 0.00 0.00 +0.138 A ATOM 32 C LIG 1 7.079 0.624 0.047 0.00 0.00 -0.007 A ATOM 33 C LIG 1 6.455 -0.023 1.092 0.00 0.00 +0.120 A BRANCH 32 34 ATOM 34 C LIG 1 8.537 0.864 -0.157 0.00 0.00 +0.066 C BRANCH 34 35 ATOM 35 C LIG 1 9.253 -0.336 -0.775 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 O LIG 1 8.858 -0.526 -2.131 0.00 0.00 -0.395 OA ATOM 37 H LIG 1 7.936 -0.840 -2.119 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 27 29 ENDBRANCH 20 22 ENDBRANCH 6 20 TORSDOF 9