REMARK Name = BDB039318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.627 0.411 -0.728 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.789 1.025 -1.647 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.068 1.435 -2.757 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.462 1.099 -1.028 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.526 0.464 0.211 0.00 0.00 -0.017 A ATOM 6 C LIG 1 2.400 0.383 1.013 0.00 0.00 +0.016 A ATOM 7 C LIG 1 1.204 0.959 0.548 0.00 0.00 -0.001 A ATOM 8 C LIG 1 1.162 1.594 -0.715 0.00 0.00 +0.011 A ATOM 9 C LIG 1 2.303 1.668 -1.519 0.00 0.00 +0.014 A ATOM 10 C LIG 1 4.901 -0.066 0.443 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 10.294 -2.457 -0.796 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 9.344 -1.697 -0.956 0.00 0.00 +0.219 C ATOM 13 N LIG 1 8.215 -2.106 -1.621 0.00 0.00 -0.255 N ATOM 14 H LIG 1 8.210 -3.084 -1.876 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 6.968 -1.536 -1.506 0.00 0.00 +0.240 C ATOM 16 O LIG 1 5.959 -2.205 -1.718 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 6.960 -0.054 -1.091 0.00 0.00 +0.163 C ATOM 18 C LIG 1 7.976 0.151 0.028 0.00 0.00 +0.041 C ATOM 19 C LIG 1 9.355 -0.271 -0.457 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 C LIG 1 -0.011 0.891 1.374 0.00 0.00 +0.055 A ATOM 21 N LIG 1 -0.191 1.679 2.521 0.00 0.00 -0.299 N ATOM 22 C LIG 1 -1.323 1.612 3.322 0.00 0.00 +0.066 A ATOM 23 C LIG 1 -1.113 2.518 4.335 0.00 0.00 +0.138 A ATOM 24 N LIG 1 0.098 3.145 4.188 0.00 0.00 -0.243 NA ATOM 25 C LIG 1 -2.354 0.708 2.953 0.00 0.00 +0.032 A ATOM 26 C LIG 1 -2.214 -0.054 1.846 0.00 0.00 -0.029 A ATOM 27 C LIG 1 0.620 2.633 3.093 0.00 0.00 +0.204 A ATOM 28 C LIG 1 -0.994 0.032 1.033 0.00 0.00 +0.031 A BRANCH 26 29 ATOM 29 C LIG 1 -3.275 -1.042 1.403 0.00 0.00 +0.119 C BRANCH 29 30 ATOM 30 N LIG 1 -3.796 -0.786 0.049 0.00 0.00 -0.298 NA ATOM 31 C LIG 1 -4.624 -1.905 -0.436 0.00 0.00 +0.085 C ATOM 32 C LIG 1 -6.123 -1.655 -0.280 0.00 0.00 +0.022 C ATOM 33 C LIG 1 -6.539 -0.437 -1.117 0.00 0.00 -0.027 C ATOM 34 C LIG 1 -7.229 -0.772 -2.480 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -8.256 0.334 -2.175 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -7.918 0.152 -0.683 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -5.404 0.596 -1.250 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -4.487 0.516 -0.030 0.00 0.00 +0.085 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 7 20 TORSDOF 4