REMARK Name = BDB048544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.799 0.177 0.267 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.064 0.736 1.538 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.014 1.120 2.343 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.328 0.954 1.896 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.605 0.398 0.636 0.00 0.00 -0.016 A ATOM 6 C LIG 1 0.518 0.011 -0.170 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.413 0.901 1.938 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.779 0.169 3.177 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -3.179 1.120 4.327 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.294 2.029 3.985 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -4.355 3.146 4.923 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.210 2.492 2.580 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.820 2.327 1.927 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.994 0.227 0.170 0.00 0.00 -0.018 A ATOM 15 C LIG 1 3.388 0.642 -1.110 0.00 0.00 +0.010 A ATOM 16 C LIG 1 4.707 0.480 -1.552 0.00 0.00 +0.024 A ATOM 17 C LIG 1 5.671 -0.101 -0.723 0.00 0.00 +0.033 A ATOM 18 C LIG 1 5.293 -0.520 0.551 0.00 0.00 +0.024 A ATOM 19 C LIG 1 3.971 -0.358 0.990 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 6.974 -0.230 -1.240 0.00 0.00 -0.285 N ATOM 21 H LIG 1 7.115 0.098 -2.186 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 8.080 -0.752 -0.609 0.00 0.00 +0.220 C ATOM 23 O LIG 1 8.170 -1.179 0.531 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 9.297 -0.733 -1.471 0.00 0.00 +0.075 C ATOM 25 C LIG 1 9.308 -1.393 -2.831 0.00 0.00 +0.013 C ATOM 26 C LIG 1 10.069 -2.013 -1.697 0.00 0.00 +0.013 C ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 28 ATOM 27 C LIG 1 -1.994 -0.727 -1.747 0.00 0.00 +0.250 C ATOM 28 N LIG 1 -1.935 -0.199 -0.480 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.797 -0.015 0.030 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.050 -0.968 -2.491 0.00 0.00 -0.270 OA BRANCH 27 35 ATOM 31 C LIG 1 -6.955 0.154 -2.585 0.00 0.00 +0.048 C ATOM 32 C LIG 1 -5.727 -0.712 -2.608 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -4.477 -0.260 -2.143 0.00 0.00 +0.059 A ATOM 34 CL LIG 1 -4.342 1.367 -1.553 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -3.355 -1.105 -2.210 0.00 0.00 +0.057 A ATOM 36 C LIG 1 -3.476 -2.393 -2.762 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -4.711 -2.875 -3.186 0.00 0.00 +0.061 A ATOM 38 C LIG 1 -5.812 -2.008 -3.137 0.00 0.00 +0.148 A ATOM 39 F LIG 1 -6.992 -2.451 -3.604 0.00 0.00 -0.203 F BRANCH 37 40 ATOM 40 N LIG 1 -4.798 -4.111 -3.841 0.00 0.00 -0.356 N ATOM 41 H LIG 1 -5.747 -4.476 -3.887 0.00 0.00 +0.142 HD ATOM 42 H LIG 1 -4.116 -4.803 -3.548 0.00 0.00 +0.142 HD ENDBRANCH 37 40 ENDBRANCH 27 35 ENDBRANCH 1 28 TORSDOF 7