REMARK Name = BDB011092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.230 0.170 0.215 0.00 0.00 -0.306 N ATOM 2 C LIG 1 -0.470 -0.856 0.799 0.00 0.00 +0.152 A ATOM 3 C LIG 1 0.394 -1.367 1.748 0.00 0.00 +0.187 A ATOM 4 N LIG 1 0.076 -2.366 2.588 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -1.165 -2.825 2.399 0.00 0.00 +0.204 A ATOM 6 N LIG 1 -2.088 -2.405 1.499 0.00 0.00 -0.188 NA ATOM 7 N LIG 1 1.594 -0.725 1.716 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -1.723 -1.416 0.661 0.00 0.00 +0.252 A ATOM 9 C LIG 1 1.520 0.118 0.710 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -1.615 -3.930 3.277 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.849 -4.435 3.108 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.534 -4.148 2.431 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.000 -5.408 4.015 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.996 -6.098 4.164 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -1.845 -5.500 4.751 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -0.955 -4.504 4.230 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 9 17 ATOM 17 N LIG 1 2.525 0.898 0.223 0.00 0.00 -0.289 N ATOM 18 C LIG 1 3.052 0.578 -1.142 0.00 0.00 +0.132 C ATOM 19 C LIG 1 4.060 1.683 -1.577 0.00 0.00 +0.187 C ATOM 20 O LIG 1 5.089 1.949 -0.609 0.00 0.00 -0.376 OA ATOM 21 C LIG 1 4.516 2.285 0.662 0.00 0.00 +0.179 C ATOM 22 C LIG 1 3.613 1.165 1.192 0.00 0.00 +0.136 C BRANCH 18 23 ATOM 23 C LIG 1 3.578 -0.853 -1.278 0.00 0.00 -0.025 A ATOM 24 C LIG 1 4.916 -1.200 -1.039 0.00 0.00 +0.005 A ATOM 25 C LIG 1 5.351 -2.521 -1.177 0.00 0.00 +0.000 A ATOM 26 C LIG 1 4.456 -3.519 -1.552 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.124 -3.198 -1.791 0.00 0.00 +0.000 A ATOM 28 C LIG 1 2.689 -1.878 -1.657 0.00 0.00 +0.005 A ENDBRANCH 18 23 ENDBRANCH 9 17 BRANCH 1 29 ATOM 29 C LIG 1 -0.318 1.169 -0.685 0.00 0.00 +0.129 C BRANCH 29 34 ATOM 30 C LIG 1 -3.406 3.836 2.122 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -2.654 4.505 0.968 0.00 0.00 -0.014 C ATOM 32 C LIG 1 -3.063 3.913 -0.394 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -1.999 3.020 -1.037 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -1.280 2.155 0.003 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -0.555 3.034 1.042 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -1.138 4.443 1.177 0.00 0.00 +0.003 C ENDBRANCH 29 34 ENDBRANCH 1 29 BRANCH 8 37 ATOM 37 O LIG 1 -2.672 -0.958 -0.227 0.00 0.00 -0.418 OA BRANCH 37 38 ATOM 38 C LIG 1 -2.686 -1.633 -1.438 0.00 0.00 +0.223 A ATOM 39 N LIG 1 -1.527 -2.120 -1.942 0.00 0.00 -0.219 NA ATOM 40 C LIG 1 -1.604 -2.732 -3.149 0.00 0.00 +0.134 A ATOM 41 C LIG 1 -2.777 -2.854 -3.880 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 -2.788 -3.636 -5.406 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -3.946 -2.320 -3.349 0.00 0.00 +0.027 A ATOM 44 C LIG 1 -3.902 -1.690 -2.106 0.00 0.00 +0.069 A ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 7