REMARK Name = BDB029013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.928 -0.652 0.311 0.00 0.00 +0.014 A ATOM 2 C LIG 1 -3.429 -1.179 1.533 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -2.336 -1.970 1.240 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -1.551 -2.663 2.103 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 -1.939 -2.548 3.338 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -3.015 -1.801 3.768 0.00 0.00 -0.313 N ATOM 7 H LIG 1 -3.255 -1.754 4.747 0.00 0.00 +0.170 HD ATOM 8 N LIG 1 -2.152 -1.951 -0.115 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -3.824 -1.069 2.919 0.00 0.00 +0.261 A ATOM 10 O LIG 1 -4.766 -0.404 3.333 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.110 -1.152 -0.692 0.00 0.00 +0.097 A ENDROOT BRANCH 1 17 ATOM 12 C LIG 1 -6.296 2.271 0.521 0.00 0.00 +0.080 A ATOM 13 C LIG 1 -7.199 1.967 -0.501 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -7.027 0.793 -1.241 0.00 0.00 +0.084 A ATOM 15 CL LIG 1 -8.129 0.393 -2.509 0.00 0.00 -0.080 Cl ATOM 16 C LIG 1 -5.960 -0.066 -0.977 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -5.046 0.237 0.040 0.00 0.00 -0.013 A ATOM 18 C LIG 1 -5.222 1.407 0.788 0.00 0.00 +0.025 A BRANCH 12 22 ATOM 19 N LIG 1 -5.334 4.249 1.520 0.00 0.00 -0.325 N ATOM 20 H LIG 1 -4.522 4.138 0.929 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 -5.471 5.142 1.977 0.00 0.00 +0.145 HD ATOM 22 C LIG 1 -6.459 3.486 1.354 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -7.521 3.796 1.874 0.00 0.00 -0.270 OA ENDBRANCH 12 22 BRANCH 13 24 ATOM 24 O LIG 1 -8.218 2.831 -0.802 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.787 2.410 -1.471 0.00 0.00 +0.292 HD ENDBRANCH 13 24 ENDBRANCH 1 17 BRANCH 8 26 ATOM 26 C LIG 1 -1.129 -2.693 -0.827 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.194 -1.955 -0.844 0.00 0.00 +0.237 C ATOM 28 N LIG 1 0.871 -1.998 0.364 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.350 -2.365 1.164 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 0.585 -1.404 -1.871 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.159 -1.476 0.656 0.00 0.00 +0.057 A ATOM 32 C LIG 1 2.621 -1.511 1.972 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 1.688 -2.159 3.268 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 3.884 -1.012 2.234 0.00 0.00 +0.134 A ATOM 35 N LIG 1 4.700 -0.486 1.294 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 4.264 -0.430 0.016 0.00 0.00 +0.123 A ATOM 37 C LIG 1 3.005 -0.940 -0.321 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 5.114 0.092 -0.971 0.00 0.00 -0.310 N ATOM 39 C LIG 1 4.492 1.053 -1.915 0.00 0.00 +0.138 C ATOM 40 C LIG 1 5.542 1.590 -2.921 0.00 0.00 +0.136 C ATOM 41 O LIG 1 6.603 2.238 -2.185 0.00 0.00 -0.370 OA ATOM 42 C LIG 1 7.302 1.116 -1.596 0.00 0.00 +0.136 C ATOM 43 C LIG 1 7.452 0.145 -2.764 0.00 0.00 +0.036 C ATOM 44 C LIG 1 6.266 0.470 -3.664 0.00 0.00 +0.036 C ATOM 45 C LIG 1 6.431 0.542 -0.453 0.00 0.00 +0.138 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7