REMARK Name = BDB053600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.243 -0.181 -0.179 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.191 -0.641 -0.649 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.230 -0.691 0.488 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.581 -0.986 -0.011 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.665 -0.438 0.670 0.00 0.00 +0.219 C ATOM 6 O LIG 1 3.509 0.227 1.696 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.676 -1.849 -1.189 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.479 -2.781 -1.302 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.154 -2.020 -1.360 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 5.063 -0.627 0.073 0.00 0.00 +0.079 C ATOM 11 C LIG 1 6.198 -0.212 1.036 0.00 0.00 +0.045 C ATOM 12 C LIG 1 7.028 0.819 0.277 0.00 0.00 +0.132 C ATOM 13 C LIG 1 6.030 1.476 -0.689 0.00 0.00 +0.080 C ATOM 14 C LIG 1 5.234 0.265 -1.171 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 5.175 2.475 -0.035 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 5.766 3.046 0.575 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 4.544 2.018 0.634 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 7.630 1.756 1.156 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 8.060 2.433 0.603 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -2.219 -0.164 -1.389 0.00 0.00 -0.008 A ATOM 21 C LIG 1 -3.424 -0.908 -1.488 0.00 0.00 -0.012 A ATOM 22 C LIG 1 -4.209 -0.786 -2.659 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -3.842 0.046 -3.714 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -2.676 0.785 -3.621 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.881 0.683 -2.479 0.00 0.00 +0.007 A BRANCH 21 26 ATOM 26 C LIG 1 -3.956 -1.804 -0.450 0.00 0.00 -0.018 A ATOM 27 C LIG 1 -3.651 -3.173 -0.456 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -4.195 -4.034 0.503 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -5.057 -3.543 1.489 0.00 0.00 -0.050 A ATOM 30 C LIG 1 -5.666 -4.469 2.499 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -5.388 -2.183 1.485 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -4.843 -1.325 0.526 0.00 0.00 +0.009 A ENDBRANCH 21 26 ENDBRANCH 1 20 BRANCH 1 33 ATOM 33 O LIG 1 -1.639 -1.115 0.827 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -1.427 -0.756 1.703 0.00 0.00 +0.211 HD ENDBRANCH 1 33 BRANCH 1 35 ATOM 35 C LIG 1 -1.206 1.239 0.473 0.00 0.00 +0.040 C BRANCH 35 36 ATOM 36 C LIG 1 -2.576 1.756 0.945 0.00 0.00 +0.005 C BRANCH 36 37 ATOM 37 C LIG 1 -2.508 3.050 1.768 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 -1.984 4.261 0.999 0.00 0.00 +0.159 C BRANCH 38 40 ATOM 39 C LIG 1 -0.024 5.277 0.171 0.00 0.00 +0.193 C ATOM 40 O LIG 1 -0.568 4.167 0.872 0.00 0.00 -0.383 OA ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 12