REMARK Name = BDB012060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.436 -0.619 1.669 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -2.256 -0.888 1.090 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -1.323 0.094 1.066 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -1.500 1.363 1.620 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -2.735 1.618 2.215 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -3.711 0.621 2.238 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.481 2.413 1.573 0.00 0.00 +0.084 A ATOM 8 N LIG 1 0.716 2.378 2.276 0.00 0.00 -0.299 N ATOM 9 C LIG 1 1.389 3.564 1.992 0.00 0.00 +0.140 A ATOM 10 C LIG 1 2.665 3.762 2.594 0.00 0.00 +0.066 A ATOM 11 C LIG 1 3.167 2.822 3.416 0.00 0.00 +0.046 A ATOM 12 C LIG 1 2.434 1.602 3.713 0.00 0.00 +0.038 A ATOM 13 CL LIG 1 4.708 3.035 4.159 0.00 0.00 -0.083 Cl ATOM 14 N LIG 1 0.691 4.339 1.193 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 1.232 1.408 3.143 0.00 0.00 +0.095 A ATOM 16 C LIG 1 -0.449 3.628 0.897 0.00 0.00 +0.103 A BRANCH 16 17 ATOM 17 C LIG 1 -1.484 4.177 0.040 0.00 0.00 +0.064 A ATOM 18 C LIG 1 -2.043 3.496 -1.044 0.00 0.00 +0.224 A ATOM 19 N LIG 1 -3.029 4.008 -1.825 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 -3.456 5.256 -1.536 0.00 0.00 +0.114 A ATOM 21 C LIG 1 -2.949 6.023 -0.503 0.00 0.00 +0.021 A ATOM 22 C LIG 1 -1.948 5.474 0.292 0.00 0.00 +0.017 A BRANCH 18 23 ATOM 23 O LIG 1 -1.540 2.249 -1.361 0.00 0.00 -0.479 OA ATOM 24 C LIG 1 -2.218 1.612 -2.438 0.00 0.00 +0.279 C ENDBRANCH 18 23 ENDBRANCH 16 17 ENDBRANCH 4 7 BRANCH 1 26 ATOM 25 C LIG 1 -4.474 -2.861 1.252 0.00 0.00 +0.235 C ATOM 26 N LIG 1 -4.449 -1.576 1.706 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -5.332 -1.309 2.118 0.00 0.00 +0.156 HD ATOM 28 O LIG 1 -5.554 -3.463 1.357 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -3.246 -3.534 0.592 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -3.232 -3.163 -0.892 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -2.309 -5.773 0.175 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -3.344 -4.996 0.830 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -4.274 -5.308 0.540 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 3 34 ATOM 34 C LIG 1 -0.119 -0.290 0.395 0.00 0.00 -0.040 C ATOM 35 C LIG 1 0.907 -0.571 -0.163 0.00 0.00 -0.059 C BRANCH 35 36 ATOM 36 C LIG 1 2.142 -0.861 -0.819 0.00 0.00 +0.026 A ATOM 37 C LIG 1 2.596 -2.178 -0.910 0.00 0.00 +0.025 A ATOM 38 C LIG 1 3.813 -2.475 -1.547 0.00 0.00 -0.014 A ATOM 39 C LIG 1 4.591 -1.434 -2.104 0.00 0.00 +0.003 A ATOM 40 C LIG 1 5.805 -1.800 -2.730 0.00 0.00 +0.046 A ATOM 41 N LIG 1 6.242 -3.084 -2.815 0.00 0.00 -0.260 NA ATOM 42 C LIG 1 5.469 -4.043 -2.271 0.00 0.00 +0.111 A ATOM 43 C LIG 1 6.710 -0.776 -3.355 0.00 0.00 +0.066 C ATOM 44 C LIG 1 4.109 -0.109 -1.999 0.00 0.00 +0.011 A ATOM 45 C LIG 1 4.267 -3.794 -1.637 0.00 0.00 +0.028 A ATOM 46 C LIG 1 2.897 0.174 -1.364 0.00 0.00 +0.017 A ENDBRANCH 35 36 ENDBRANCH 3 34 TORSDOF 8