REMARK Name = BDB047405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.011 -2.018 -1.717 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.379 -2.110 -1.814 0.00 0.00 +0.047 A ATOM 3 C LIG 1 2.093 -1.279 -2.681 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.425 -0.328 -3.460 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.029 -0.264 -3.391 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.685 -1.098 -2.519 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.165 0.537 -4.311 0.00 0.00 -0.264 N ATOM 8 C LIG 1 3.062 1.559 -3.731 0.00 0.00 +0.121 C ATOM 9 C LIG 1 4.275 1.808 -4.668 0.00 0.00 +0.106 C ATOM 10 N LIG 1 3.971 1.748 -6.104 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 4.480 2.474 -6.605 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 2.530 1.858 -6.376 0.00 0.00 +0.178 C ATOM 13 C LIG 1 1.726 0.781 -5.631 0.00 0.00 +0.234 C ATOM 14 O LIG 1 0.774 0.223 -6.177 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 3.541 1.383 -2.277 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 4.225 2.570 -1.848 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 4.639 2.498 -0.480 0.00 0.00 +0.195 C BRANCH 17 18 ATOM 18 C LIG 1 3.482 2.755 0.457 0.00 0.00 -0.020 A ATOM 19 C LIG 1 3.150 1.822 1.454 0.00 0.00 +0.027 A ATOM 20 C LIG 1 2.068 2.051 2.314 0.00 0.00 +0.060 A ATOM 21 CL LIG 1 1.724 0.846 3.506 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 1.312 3.221 2.186 0.00 0.00 +0.059 A ATOM 23 CL LIG 1 -0.032 3.571 3.210 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 1.641 4.156 1.199 0.00 0.00 +0.022 A ATOM 25 C LIG 1 2.719 3.925 0.340 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 O LIG 1 -0.570 -2.880 -0.818 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.977 -2.832 -0.587 0.00 0.00 +0.231 C BRANCH 27 28 ATOM 28 C LIG 1 -2.357 -1.736 0.410 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 -1.722 -1.941 1.787 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 O LIG 1 -2.033 -3.208 2.371 0.00 0.00 -0.375 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.372 -3.323 2.867 0.00 0.00 +0.198 C BRANCH 31 33 ATOM 32 C LIG 1 -4.572 -1.555 4.262 0.00 0.00 +0.125 A ATOM 33 C LIG 1 -3.582 -2.549 4.147 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -2.765 -2.842 5.257 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -2.929 -2.163 6.463 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -3.910 -1.183 6.574 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -4.729 -0.880 5.481 0.00 0.00 +0.046 A BRANCH 32 39 ATOM 38 C LIG 1 -6.343 -0.327 3.231 0.00 0.00 +0.277 C ATOM 39 O LIG 1 -5.324 -1.318 3.139 0.00 0.00 -0.495 OA ENDBRANCH 32 39 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13