REMARK Name = BDB022698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.365 -1.096 1.240 0.00 0.00 +0.034 A ATOM 2 C LIG 1 1.174 -0.389 1.024 0.00 0.00 +0.028 A ATOM 3 C LIG 1 0.181 -0.314 2.016 0.00 0.00 -0.029 A ATOM 4 C LIG 1 0.386 -0.979 3.230 0.00 0.00 +0.005 A ATOM 5 C LIG 1 1.567 -1.683 3.453 0.00 0.00 +0.002 A ATOM 6 C LIG 1 2.553 -1.740 2.464 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 4.544 -1.732 0.167 0.00 0.00 +0.220 C ATOM 8 N LIG 1 3.305 -1.109 0.189 0.00 0.00 -0.285 N ATOM 9 H LIG 1 3.034 -0.610 -0.649 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 5.045 -2.382 1.078 0.00 0.00 -0.275 OA BRANCH 7 14 ATOM 11 C LIG 1 8.169 -0.536 -1.369 0.00 0.00 +0.073 C ATOM 12 C LIG 1 6.986 0.189 -2.034 0.00 0.00 +0.023 C ATOM 13 C LIG 1 5.688 -0.009 -1.257 0.00 0.00 +0.014 C ATOM 14 C LIG 1 5.286 -1.492 -1.156 0.00 0.00 +0.075 C ATOM 15 C LIG 1 6.484 -2.443 -1.325 0.00 0.00 +0.014 C ATOM 16 C LIG 1 7.761 -1.869 -0.720 0.00 0.00 +0.023 C BRANCH 11 18 ATOM 17 C LIG 1 9.697 1.308 -0.751 0.00 0.00 +0.237 C ATOM 18 N LIG 1 8.819 0.318 -0.382 0.00 0.00 -0.309 N ATOM 19 H LIG 1 8.486 0.285 0.572 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 10.055 1.523 -1.901 0.00 0.00 -0.271 OA BRANCH 17 22 ATOM 21 C LIG 1 10.986 3.160 0.211 0.00 0.00 +0.013 C ATOM 22 C LIG 1 10.168 2.118 0.402 0.00 0.00 +0.059 C ENDBRANCH 17 22 ENDBRANCH 11 18 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -1.106 0.429 1.762 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 N LIG 1 -2.121 -0.501 1.335 0.00 0.00 -0.309 N ATOM 25 H LIG 1 -1.799 -1.341 0.854 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.404 -0.107 1.025 0.00 0.00 +0.223 A ATOM 27 N LIG 1 -4.194 -0.992 0.274 0.00 0.00 -0.183 N ATOM 28 C LIG 1 -5.476 -0.674 -0.075 0.00 0.00 +0.168 A ATOM 29 C LIG 1 -5.940 -1.749 -0.809 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -4.835 -2.644 -0.844 0.00 0.00 +0.141 A ATOM 31 N LIG 1 -6.008 0.513 0.317 0.00 0.00 -0.175 NA ATOM 32 C LIG 1 -5.224 1.289 1.006 0.00 0.00 +0.323 A ATOM 33 N LIG 1 -3.760 -2.183 -0.195 0.00 0.00 -0.170 NA ATOM 34 N LIG 1 -3.924 1.033 1.377 0.00 0.00 -0.161 NA BRANCH 29 35 ATOM 35 C LIG 1 -7.296 -1.917 -1.426 0.00 0.00 +0.018 C ATOM 36 C LIG 1 -8.031 -3.129 -0.852 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -7.213 -2.011 -2.951 0.00 0.00 +0.012 C ENDBRANCH 29 35 BRANCH 32 38 ATOM 38 O LIG 1 -5.618 2.505 1.455 0.00 0.00 -0.457 OA BRANCH 38 39 ATOM 39 C LIG 1 -6.953 2.913 1.146 0.00 0.00 +0.204 C ATOM 40 C LIG 1 -7.152 3.314 -0.310 0.00 0.00 +0.204 C ATOM 41 O LIG 1 -8.153 4.345 -0.332 0.00 0.00 -0.376 OA ATOM 42 C LIG 1 -8.408 4.750 1.020 0.00 0.00 +0.163 C ATOM 43 C LIG 1 -7.272 4.209 1.855 0.00 0.00 +0.075 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10