REMARK Name = BDB022256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.868 -0.380 -0.769 0.00 0.00 +0.032 A ATOM 2 C LIG 1 -0.419 0.098 -0.473 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -1.289 -0.556 0.428 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -2.671 -0.031 0.674 0.00 0.00 +0.038 C ATOM 5 C LIG 1 -3.349 -0.474 1.743 0.00 0.00 +0.071 C ATOM 6 C LIG 1 -2.848 -1.551 2.617 0.00 0.00 +0.179 C ATOM 7 C LIG 1 -1.667 -2.396 2.134 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -3.456 -1.802 3.662 0.00 0.00 -0.291 OA ATOM 9 C LIG 1 -0.808 -1.691 1.108 0.00 0.00 -0.014 A ATOM 10 C LIG 1 0.473 -2.185 0.797 0.00 0.00 +0.008 A ATOM 11 C LIG 1 1.295 -1.538 -0.128 0.00 0.00 +0.023 A ENDROOT BRANCH 7 12 ATOM 12 N LIG 1 -0.894 -2.823 3.319 0.00 0.00 -0.317 NA ATOM 13 H LIG 1 -0.469 -3.727 3.132 0.00 0.00 +0.119 HD ATOM 14 H LIG 1 -1.564 -2.982 4.078 0.00 0.00 +0.119 HD ENDBRANCH 7 12 BRANCH 1 15 ATOM 15 N LIG 1 1.676 0.357 -1.658 0.00 0.00 -0.313 N ATOM 16 H LIG 1 1.130 0.933 -2.296 0.00 0.00 +0.152 HD BRANCH 15 22 ATOM 17 C LIG 1 5.314 0.251 -0.928 0.00 0.00 +0.129 A ATOM 18 N LIG 1 5.891 0.549 -2.119 0.00 0.00 -0.229 NA ATOM 19 C LIG 1 5.045 0.793 -3.143 0.00 0.00 +0.149 A ATOM 20 CL LIG 1 5.884 1.158 -4.604 0.00 0.00 -0.061 Cl ATOM 21 C LIG 1 3.659 0.759 -3.050 0.00 0.00 +0.110 A ATOM 22 C LIG 1 3.079 0.454 -1.803 0.00 0.00 +0.054 A ATOM 23 C LIG 1 3.940 0.194 -0.729 0.00 0.00 +0.057 A BRANCH 17 27 ATOM 24 C LIG 1 8.626 -0.071 0.865 0.00 0.00 +0.128 C ATOM 25 N LIG 1 7.585 0.049 -0.120 0.00 0.00 -0.313 N ATOM 26 H LIG 1 7.807 0.363 -1.061 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 6.248 -0.022 0.210 0.00 0.00 +0.262 C ATOM 28 O LIG 1 5.826 -0.279 1.331 0.00 0.00 -0.269 OA ENDBRANCH 17 27 BRANCH 21 29 ATOM 29 C LIG 1 2.845 1.026 -4.194 0.00 0.00 +0.104 C ATOM 30 N LIG 1 2.141 1.255 -5.088 0.00 0.00 -0.191 NA ENDBRANCH 21 29 ENDBRANCH 15 22 ENDBRANCH 1 15 BRANCH 4 31 ATOM 31 N LIG 1 -3.157 0.894 -0.247 0.00 0.00 -0.340 N ATOM 32 H LIG 1 -2.819 0.702 -1.188 0.00 0.00 +0.146 HD BRANCH 31 33 ATOM 33 C LIG 1 -4.436 1.604 -0.283 0.00 0.00 +0.070 C ATOM 34 C LIG 1 -4.532 2.613 0.858 0.00 0.00 +0.028 C BRANCH 33 35 ATOM 35 C LIG 1 -5.583 0.635 -0.425 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -6.980 1.148 -0.694 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -6.680 0.451 0.601 0.00 0.00 +0.005 C ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 4 31 TORSDOF 8