REMARK Name = BDB023842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.501 2.761 4.388 0.00 0.00 +0.010 C ATOM 2 C LIG 1 -4.644 3.465 3.038 0.00 0.00 +0.013 C ATOM 3 C LIG 1 -5.451 2.622 2.051 0.00 0.00 +0.130 C ATOM 4 N LIG 1 -4.457 1.840 1.369 0.00 0.00 -0.296 N ATOM 5 C LIG 1 -3.187 2.400 1.500 0.00 0.00 +0.115 A ATOM 6 N LIG 1 -2.099 1.947 0.960 0.00 0.00 -0.216 NA ATOM 7 C LIG 1 -2.325 0.828 0.224 0.00 0.00 +0.149 A ATOM 8 N LIG 1 -1.348 0.148 -0.451 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -1.902 -0.942 -1.080 0.00 0.00 +0.097 A ATOM 10 C LIG 1 -3.263 -0.947 -0.824 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -3.526 0.178 0.001 0.00 0.00 +0.091 A ATOM 12 C LIG 1 -4.731 0.730 0.590 0.00 0.00 +0.264 A ATOM 13 O LIG 1 -5.856 0.277 0.410 0.00 0.00 -0.267 OA ATOM 14 C LIG 1 -3.282 3.632 2.350 0.00 0.00 +0.079 C ENDROOT BRANCH 10 15 ATOM 15 C LIG 1 -4.158 -1.971 -1.321 0.00 0.00 +0.031 A ATOM 16 C LIG 1 -4.305 -2.233 -2.673 0.00 0.00 +0.178 A ATOM 17 O LIG 1 -3.670 -1.610 -3.705 0.00 0.00 -0.452 OA ATOM 18 C LIG 1 -4.252 -2.273 -4.841 0.00 0.00 +0.467 C ATOM 19 O LIG 1 -5.189 -3.311 -4.480 0.00 0.00 -0.449 OA ATOM 20 C LIG 1 -5.171 -3.202 -3.120 0.00 0.00 +0.209 A ATOM 21 C LIG 1 -5.932 -3.972 -2.257 0.00 0.00 +0.175 A ATOM 22 C LIG 1 -5.809 -3.746 -0.880 0.00 0.00 +0.082 A ATOM 23 C LIG 1 -4.922 -2.740 -0.426 0.00 0.00 +0.029 A BRANCH 22 24 ATOM 24 C LIG 1 -6.554 -4.514 0.161 0.00 0.00 +0.245 C ATOM 25 O LIG 1 -6.331 -4.366 1.357 0.00 0.00 -0.270 OA ATOM 26 N LIG 1 -7.496 -5.405 -0.260 0.00 0.00 -0.325 N ATOM 27 H LIG 1 -7.642 -5.582 -1.249 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -7.981 -5.962 0.428 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 21 29 ATOM 29 O LIG 1 -6.765 -4.920 -2.788 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 -6.660 -4.859 -3.759 0.00 0.00 +0.292 HD ENDBRANCH 21 29 ENDBRANCH 10 15 BRANCH 8 31 ATOM 31 C LIG 1 0.066 0.492 -0.433 0.00 0.00 +0.219 C BRANCH 31 32 ATOM 32 C LIG 1 0.402 1.634 -1.376 0.00 0.00 +0.237 C ATOM 33 N LIG 1 1.565 2.356 -1.208 0.00 0.00 -0.283 N ATOM 34 H LIG 1 1.813 2.787 -2.094 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -0.257 1.880 -2.392 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 2.613 2.069 -0.310 0.00 0.00 +0.060 A ATOM 37 C LIG 1 2.526 2.272 1.067 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 1.161 3.008 1.821 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 3.648 1.966 1.821 0.00 0.00 +0.235 A ATOM 40 F LIG 1 3.617 2.148 3.152 0.00 0.00 -0.182 F ATOM 41 N LIG 1 4.814 1.508 1.310 0.00 0.00 -0.203 NA ATOM 42 C LIG 1 4.914 1.372 -0.023 0.00 0.00 +0.126 A ATOM 43 C LIG 1 3.831 1.659 -0.857 0.00 0.00 +0.068 A BRANCH 42 44 ATOM 44 N LIG 1 6.104 0.911 -0.614 0.00 0.00 -0.310 N ATOM 45 C LIG 1 7.381 1.121 0.129 0.00 0.00 +0.086 C ATOM 46 C LIG 1 7.537 2.505 0.760 0.00 0.00 +0.029 C ATOM 47 C LIG 1 7.669 -0.034 1.125 0.00 0.00 +0.106 C ATOM 48 N LIG 1 7.668 -1.389 0.514 0.00 0.00 -0.302 NA ATOM 49 C LIG 1 8.975 -2.029 0.607 0.00 0.00 +0.105 C ATOM 50 C LIG 1 7.186 -1.363 -0.880 0.00 0.00 +0.103 C ATOM 51 C LIG 1 5.914 -0.502 -1.056 0.00 0.00 +0.122 C ENDBRANCH 42 44 ENDBRANCH 33 36 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 7