REMARK Name = BDB023830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.453 0.726 -1.625 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.189 -0.382 -1.300 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.335 0.050 -0.652 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.295 -0.944 -0.206 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.917 -2.220 -0.582 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -5.658 -3.412 -0.270 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -5.066 -4.449 -1.210 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.616 -4.007 -1.386 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.711 -2.519 -1.220 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -6.310 -0.685 0.431 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -4.279 1.467 -0.565 0.00 0.00 +0.014 A ATOM 12 N LIG 1 -2.812 -1.657 -1.588 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -3.099 1.853 -1.177 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -5.218 2.419 0.001 0.00 0.00 -0.013 A ATOM 15 C LIG 1 -6.573 2.364 -0.342 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -7.485 3.271 0.215 0.00 0.00 +0.080 A ATOM 17 C LIG 1 -7.038 4.266 1.096 0.00 0.00 +0.147 A ATOM 18 C LIG 1 -5.682 4.318 1.439 0.00 0.00 +0.084 A ATOM 19 CL LIG 1 -5.075 5.514 2.529 0.00 0.00 -0.080 Cl ATOM 20 C LIG 1 -4.778 3.401 0.897 0.00 0.00 +0.032 A BRANCH 16 21 ATOM 21 C LIG 1 -8.909 3.128 -0.174 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -9.246 2.731 -1.280 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -9.838 3.447 0.782 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -10.784 3.163 0.544 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -9.588 3.339 1.760 0.00 0.00 +0.145 HD ENDBRANCH 16 21 BRANCH 17 26 ATOM 26 O LIG 1 -7.886 5.210 1.619 0.00 0.00 -0.505 OA ATOM 27 H LIG 1 -8.733 5.180 1.136 0.00 0.00 +0.292 HD ENDBRANCH 17 26 ENDBRANCH 11 14 BRANCH 1 28 ATOM 28 C LIG 1 -1.207 0.713 -2.367 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 0.139 -0.831 -1.067 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.589 -1.484 -1.369 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.018 0.489 -1.457 0.00 0.00 +0.237 C ATOM 32 O LIG 1 0.719 1.424 -1.153 0.00 0.00 -0.274 OA BRANCH 29 39 ATOM 33 C LIG 1 3.167 -1.207 1.127 0.00 0.00 +0.126 A ATOM 34 N LIG 1 3.154 -2.537 1.347 0.00 0.00 -0.203 NA ATOM 35 C LIG 1 2.187 -3.277 0.765 0.00 0.00 +0.235 A ATOM 36 F LIG 1 2.226 -4.599 1.001 0.00 0.00 -0.182 F ATOM 37 C LIG 1 1.183 -2.762 -0.038 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 0.017 -3.814 -0.751 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 1.165 -1.385 -0.255 0.00 0.00 +0.060 A ATOM 40 C LIG 1 2.166 -0.616 0.346 0.00 0.00 +0.068 A BRANCH 33 45 ATOM 41 N LIG 1 6.835 -0.758 0.667 0.00 0.00 -0.297 NA ATOM 42 C LIG 1 6.328 0.598 0.916 0.00 0.00 +0.106 C ATOM 43 C LIG 1 4.765 0.658 0.918 0.00 0.00 +0.086 C ATOM 44 C LIG 1 4.313 2.015 1.463 0.00 0.00 +0.029 C ATOM 45 N LIG 1 4.156 -0.424 1.744 0.00 0.00 -0.310 N ATOM 46 C LIG 1 5.137 -1.185 2.539 0.00 0.00 +0.122 C ATOM 47 C LIG 1 6.297 -1.720 1.661 0.00 0.00 +0.103 C BRANCH 41 48 ATOM 48 C LIG 1 8.301 -0.852 0.569 0.00 0.00 +0.112 C BRANCH 48 49 ATOM 49 C LIG 1 8.946 -0.076 -0.596 0.00 0.00 +0.174 C BRANCH 49 51 ATOM 50 C LIG 1 9.036 0.130 -2.944 0.00 0.00 +0.194 C ATOM 51 O LIG 1 8.496 -0.593 -1.848 0.00 0.00 -0.382 OA ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 41 48 ENDBRANCH 33 45 ENDBRANCH 29 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 10