REMARK Name = BDB056439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.496 -0.209 0.843 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.462 -1.209 0.941 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.438 -1.121 2.063 0.00 0.00 +0.176 C ATOM 4 C LIG 1 2.034 -2.502 2.430 0.00 0.00 +0.116 C ATOM 5 N LIG 1 1.063 -3.615 2.476 0.00 0.00 -0.296 NA ATOM 6 C LIG 1 0.234 -3.689 1.244 0.00 0.00 +0.074 C ATOM 7 C LIG 1 -1.212 -3.823 1.727 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -1.212 -3.173 3.092 0.00 0.00 +0.017 C ATOM 9 C LIG 1 0.158 -3.526 3.634 0.00 0.00 +0.085 C ATOM 10 C LIG 1 0.423 -2.507 0.257 0.00 0.00 +0.127 C ATOM 11 O LIG 1 -0.441 0.792 1.567 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 2.616 -0.173 1.753 0.00 0.00 +0.235 C ATOM 13 N LIG 1 2.717 0.206 0.433 0.00 0.00 -0.307 N ATOM 14 H LIG 1 1.895 0.052 -0.134 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 3.445 0.148 2.602 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 3.659 1.216 -0.020 0.00 0.00 +0.110 C ATOM 17 C LIG 1 3.789 1.179 -1.526 0.00 0.00 +0.014 A ATOM 18 C LIG 1 3.767 2.363 -2.272 0.00 0.00 +0.125 A ATOM 19 C LIG 1 3.845 2.326 -3.665 0.00 0.00 +0.046 A ATOM 20 C LIG 1 3.990 1.108 -4.327 0.00 0.00 +0.004 A ATOM 21 C LIG 1 4.057 -0.075 -3.596 0.00 0.00 +0.001 A ATOM 22 O LIG 1 3.643 3.607 -1.714 0.00 0.00 -0.492 OA ATOM 23 C LIG 1 3.973 3.656 -0.324 0.00 0.00 +0.231 C ATOM 24 C LIG 1 3.962 -0.041 -2.204 0.00 0.00 +0.009 A ATOM 25 C LIG 1 3.216 2.602 0.455 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.578 -0.296 -0.262 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -0.996 0.113 -1.636 0.00 0.00 +0.018 C ATOM 28 C LIG 1 -0.461 1.561 -1.687 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -0.363 2.132 -3.105 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -0.194 1.042 -4.153 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -1.372 0.068 -4.148 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -2.007 -0.122 -2.767 0.00 0.00 +0.006 C ENDBRANCH 26 27 BRANCH 26 34 ATOM 33 C LIG 1 -3.711 0.012 0.924 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -2.698 0.550 0.154 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -2.432 1.499 0.388 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -3.839 -1.206 1.069 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -4.734 1.028 1.507 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -4.108 2.313 2.048 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -4.939 0.091 3.782 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -5.602 0.356 2.509 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -5.862 -0.550 2.104 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 26 34 ENDBRANCH 1 26 TORSDOF 7