REMARK Name = BDB021214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.819 -0.394 -3.171 0.00 0.00 +0.159 A ATOM 2 N LIG 1 -0.249 -0.200 -2.333 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 0.271 0.210 -1.190 0.00 0.00 +0.151 A ATOM 4 N LIG 1 1.647 0.309 -1.275 0.00 0.00 -0.270 N ATOM 5 C LIG 1 2.454 0.742 -0.202 0.00 0.00 +0.202 A ATOM 6 N LIG 1 1.893 1.052 0.934 0.00 0.00 -0.223 NA ATOM 7 C LIG 1 0.521 0.956 1.032 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -0.324 0.548 0.060 0.00 0.00 +0.043 A ATOM 9 C LIG 1 2.005 -0.091 -2.543 0.00 0.00 +0.134 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.780 0.513 0.340 0.00 0.00 -0.013 A ATOM 11 C LIG 1 -2.684 1.091 -0.562 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -4.060 1.062 -0.316 0.00 0.00 +0.005 A ATOM 13 C LIG 1 -4.564 0.445 0.836 0.00 0.00 -0.033 A ATOM 14 C LIG 1 -3.664 -0.144 1.734 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -2.288 -0.114 1.486 0.00 0.00 +0.009 A BRANCH 13 16 ATOM 16 C LIG 1 -6.054 0.414 1.106 0.00 0.00 +0.119 C BRANCH 16 17 ATOM 17 N LIG 1 -6.591 -0.958 1.203 0.00 0.00 -0.295 NA ATOM 18 C LIG 1 -6.630 -1.627 -0.116 0.00 0.00 +0.121 C ATOM 19 C LIG 1 -7.933 -1.196 -0.779 0.00 0.00 +0.181 C ATOM 20 F LIG 1 -7.698 -0.136 -1.601 0.00 0.00 -0.244 F ATOM 21 C LIG 1 -8.831 -0.738 0.357 0.00 0.00 +0.053 C ATOM 22 C LIG 1 -8.002 -0.940 1.618 0.00 0.00 +0.087 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 1 24 ATOM 23 N LIG 1 0.553 -1.233 -5.610 0.00 0.00 -0.189 NA ATOM 24 C LIG 1 0.648 -0.859 -4.514 0.00 0.00 +0.121 C ENDBRANCH 1 24 BRANCH 5 25 ATOM 25 N LIG 1 3.819 0.817 -0.390 0.00 0.00 -0.310 N ATOM 26 H LIG 1 4.146 0.933 -1.342 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 4.669 1.485 0.581 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 6.106 1.185 0.269 0.00 0.00 +0.012 A ATOM 29 C LIG 1 6.697 -0.032 0.592 0.00 0.00 +0.005 A ATOM 30 C LIG 1 6.144 -1.198 1.323 0.00 0.00 +0.080 C ATOM 31 C LIG 1 7.243 -2.219 1.027 0.00 0.00 +0.234 C ATOM 32 O LIG 1 8.464 -1.518 0.696 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 8.030 -0.282 0.293 0.00 0.00 +0.124 A ATOM 34 C LIG 1 8.832 0.649 -0.336 0.00 0.00 +0.049 A ATOM 35 C LIG 1 8.255 1.869 -0.688 0.00 0.00 +0.042 A ATOM 36 C LIG 1 6.910 2.124 -0.390 0.00 0.00 +0.129 A ATOM 37 F LIG 1 6.387 3.304 -0.754 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 5 25 TORSDOF 7