REMARK Name = BDB038631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.377 -2.180 -1.595 0.00 0.00 +0.217 A ATOM 2 N LIG 1 -2.144 -1.982 -1.099 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 -2.001 -1.248 0.018 0.00 0.00 +0.132 A ATOM 4 C LIG 1 -3.113 -0.712 0.662 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -4.400 -0.879 0.125 0.00 0.00 -0.009 A ATOM 6 C LIG 1 -4.521 -1.650 -1.031 0.00 0.00 +0.075 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.702 -1.003 0.506 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.469 -1.511 -0.058 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.653 -2.267 -0.994 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.584 -0.953 0.721 0.00 0.00 +0.042 A ATOM 11 C LIG 1 1.060 -0.132 1.715 0.00 0.00 -0.018 A ATOM 12 C LIG 1 1.899 0.529 2.593 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.280 0.343 2.454 0.00 0.00 +0.005 A ATOM 14 C LIG 1 3.812 -0.498 1.448 0.00 0.00 -0.033 A ATOM 15 C LIG 1 2.943 -1.150 0.560 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.428 -0.117 1.625 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.307 -0.666 1.303 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 5.818 0.194 0.240 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 5.547 1.158 0.428 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 7.278 0.087 0.122 0.00 0.00 +0.121 C BRANCH 20 21 ATOM 21 C LIG 1 7.821 0.949 -1.026 0.00 0.00 +0.124 C ATOM 22 C LIG 1 7.752 2.490 -0.814 0.00 0.00 +0.042 C ATOM 23 C LIG 1 9.140 2.572 -1.475 0.00 0.00 +0.006 C ATOM 24 C LIG 1 9.368 1.117 -1.024 0.00 0.00 +0.042 C ATOM 25 F LIG 1 7.316 0.517 -2.210 0.00 0.00 -0.241 F ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 5 26 ATOM 26 C LIG 1 -5.581 -0.242 0.748 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -5.638 1.142 1.051 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -6.772 1.681 1.685 0.00 0.00 +0.031 A ATOM 29 C LIG 1 -7.866 0.872 2.000 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -7.828 -0.488 1.690 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -6.698 -1.036 1.075 0.00 0.00 +0.010 A BRANCH 27 32 ATOM 32 C LIG 1 -4.532 2.052 0.758 0.00 0.00 +0.164 A ATOM 33 N LIG 1 -4.125 2.471 -0.484 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -4.716 2.175 -1.762 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -3.023 3.245 -0.284 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -2.766 3.320 1.000 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -3.724 2.584 1.657 0.00 0.00 -0.129 NA ENDBRANCH 27 32 BRANCH 29 38 ATOM 38 C LIG 1 -9.020 1.434 2.639 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -9.959 1.888 3.146 0.00 0.00 -0.191 NA ENDBRANCH 29 38 ENDBRANCH 5 26 BRANCH 1 40 ATOM 40 O LIG 1 -3.550 -2.932 -2.739 0.00 0.00 -0.477 OA BRANCH 40 42 ATOM 41 C LIG 1 -1.964 -4.777 -2.628 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -2.339 -3.462 -3.291 0.00 0.00 +0.227 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 10