REMARK Name = BDB020333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.204 0.009 0.564 0.00 0.00 +0.408 C ATOM 2 N LIG 1 1.901 0.044 1.032 0.00 0.00 -0.263 N ATOM 3 C LIG 1 1.488 1.113 1.939 0.00 0.00 +0.143 C ATOM 4 C LIG 1 0.015 1.526 1.774 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -0.916 0.382 1.788 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -2.224 0.639 2.168 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -2.569 1.785 2.488 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -0.340 -0.945 1.530 0.00 0.00 +0.127 C ATOM 9 C LIG 1 0.879 -0.909 0.600 0.00 0.00 +0.130 C ATOM 10 O LIG 1 4.068 0.802 0.926 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.151 2.328 0.464 0.00 0.00 +0.235 C ATOM 12 N LIG 1 0.300 3.631 0.537 0.00 0.00 -0.309 N ATOM 13 H LIG 1 0.341 4.068 1.450 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -0.589 1.842 -0.578 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 0.137 4.515 -0.594 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 0.970 5.731 -0.353 0.00 0.00 +0.007 A ATOM 17 S LIG 1 0.252 7.176 0.222 0.00 0.00 -0.100 S ATOM 18 C LIG 1 1.754 7.994 0.233 0.00 0.00 +0.045 A ATOM 19 C LIG 1 2.785 7.186 -0.189 0.00 0.00 +0.008 A ATOM 20 C LIG 1 2.333 5.878 -0.527 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 3.401 -1.013 -0.359 0.00 0.00 -0.410 OA BRANCH 21 28 ATOM 22 C LIG 1 8.719 -1.409 -2.366 0.00 0.00 +0.044 C ATOM 23 C LIG 1 7.331 -1.334 -1.784 0.00 0.00 -0.046 A ATOM 24 C LIG 1 6.974 -2.027 -0.599 0.00 0.00 -0.026 A ATOM 25 C LIG 1 7.968 -2.893 0.133 0.00 0.00 +0.045 C ATOM 26 C LIG 1 5.650 -1.918 -0.122 0.00 0.00 +0.086 A ATOM 27 CL LIG 1 5.132 -2.798 1.282 0.00 0.00 -0.079 Cl ATOM 28 C LIG 1 4.726 -1.110 -0.797 0.00 0.00 +0.152 A ATOM 29 C LIG 1 5.074 -0.434 -1.962 0.00 0.00 +0.048 A ATOM 30 C LIG 1 6.374 -0.544 -2.447 0.00 0.00 +0.007 A ENDBRANCH 21 28 ENDBRANCH 1 21 BRANCH 6 31 ATOM 31 C LIG 1 -3.292 -0.482 2.169 0.00 0.00 +0.138 C BRANCH 31 32 ATOM 32 N LIG 1 -2.852 -1.649 2.961 0.00 0.00 -0.320 NA ATOM 33 H LIG 1 -2.656 -1.331 3.912 0.00 0.00 +0.119 HD ATOM 34 H LIG 1 -3.629 -2.303 3.047 0.00 0.00 +0.119 HD ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 -3.733 -0.827 0.738 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -4.997 -1.693 0.691 0.00 0.00 +0.003 C BRANCH 36 37 ATOM 37 C LIG 1 -5.440 -1.950 -0.753 0.00 0.00 +0.015 C BRANCH 37 38 ATOM 38 C LIG 1 -6.720 -2.796 -0.797 0.00 0.00 +0.084 C BRANCH 38 39 ATOM 39 N LIG 1 -7.101 -3.197 -2.162 0.00 0.00 -0.308 NA ATOM 40 C LIG 1 -8.186 -4.181 -2.110 0.00 0.00 +0.104 C ATOM 41 C LIG 1 -7.513 -2.054 -2.981 0.00 0.00 +0.104 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 6 31 TORSDOF 12