REMARK Name = BDB022260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.488 -5.054 -3.218 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -0.386 -4.101 -2.551 0.00 0.00 -0.311 N ATOM 3 C LIG 1 0.160 -3.106 -1.689 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -0.695 -2.174 -1.073 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.115 -1.129 -0.318 0.00 0.00 +0.035 A ATOM 6 C LIG 1 1.268 -1.028 -0.102 0.00 0.00 +0.032 A ATOM 7 C LIG 1 2.086 -1.994 -0.678 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.174 -2.282 -1.244 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -2.612 -3.195 -2.121 0.00 0.00 +0.093 A ATOM 10 C LIG 1 1.544 -3.014 -1.467 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -1.738 -4.144 -2.839 0.00 0.00 +0.253 A ATOM 12 O LIG 1 -2.260 -4.931 -3.627 0.00 0.00 -0.268 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 1.756 0.065 0.641 0.00 0.00 -0.313 N ATOM 14 H LIG 1 1.053 0.447 1.272 0.00 0.00 +0.152 HD BRANCH 13 15 ATOM 15 C LIG 1 3.007 0.725 0.653 0.00 0.00 +0.054 A ATOM 16 C LIG 1 3.454 1.405 1.800 0.00 0.00 +0.110 A ATOM 17 C LIG 1 4.713 1.989 1.765 0.00 0.00 +0.149 A ATOM 18 CL LIG 1 5.386 2.861 3.091 0.00 0.00 -0.061 Cl ATOM 19 N LIG 1 5.550 1.950 0.707 0.00 0.00 -0.229 NA ATOM 20 C LIG 1 5.113 1.294 -0.391 0.00 0.00 +0.129 A ATOM 21 C LIG 1 3.866 0.679 -0.452 0.00 0.00 +0.057 A BRANCH 20 22 ATOM 22 C LIG 1 6.020 1.212 -1.584 0.00 0.00 +0.265 C ATOM 23 N LIG 1 7.214 1.899 -1.568 0.00 0.00 -0.296 N ATOM 24 C LIG 1 7.639 3.082 -0.836 0.00 0.00 +0.109 C ATOM 25 C LIG 1 8.805 3.167 -1.827 0.00 0.00 +0.038 C ATOM 26 C LIG 1 8.043 2.195 -2.730 0.00 0.00 +0.109 C ATOM 27 O LIG 1 5.684 0.520 -2.545 0.00 0.00 -0.268 OA ENDBRANCH 20 22 BRANCH 16 28 ATOM 28 C LIG 1 2.638 1.501 2.969 0.00 0.00 +0.104 C ATOM 29 N LIG 1 1.927 1.571 3.884 0.00 0.00 -0.191 NA ENDBRANCH 16 28 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 8 30 ATOM 30 N LIG 1 -2.967 -1.437 -0.481 0.00 0.00 -0.331 N ATOM 31 H LIG 1 -2.537 -1.169 0.408 0.00 0.00 +0.147 HD BRANCH 30 32 ATOM 32 C LIG 1 -4.435 -1.287 -0.340 0.00 0.00 +0.086 C ATOM 33 C LIG 1 -5.079 -2.600 0.125 0.00 0.00 +0.039 C ATOM 34 C LIG 1 -5.037 -0.781 -1.657 0.00 0.00 +0.039 C BRANCH 32 35 ATOM 35 C LIG 1 -4.707 -0.241 0.779 0.00 0.00 +0.151 A ATOM 36 N LIG 1 -5.939 0.295 0.887 0.00 0.00 -0.238 NA ATOM 37 C LIG 1 -6.131 1.170 1.899 0.00 0.00 +0.118 A ATOM 38 C LIG 1 -5.170 1.545 2.822 0.00 0.00 -0.008 A ATOM 39 C LIG 1 -3.955 0.912 2.624 0.00 0.00 +0.118 A ATOM 40 N LIG 1 -3.690 0.031 1.635 0.00 0.00 -0.238 NA BRANCH 38 41 ATOM 41 C LIG 1 -5.431 2.506 3.948 0.00 0.00 +0.022 C ATOM 42 C LIG 1 -5.959 3.892 3.656 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -4.548 3.719 4.131 0.00 0.00 +0.009 C ENDBRANCH 38 41 ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 8 30 TORSDOF 8