REMARK Name = BDB018113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.897 -1.313 0.922 0.00 0.00 +0.216 C ATOM 2 N LIG 1 -0.456 -0.976 0.831 0.00 0.00 -0.301 N ATOM 3 C LIG 1 -1.060 -0.214 1.921 0.00 0.00 +0.108 C ATOM 4 C LIG 1 -2.015 0.843 1.378 0.00 0.00 +0.030 C ATOM 5 C LIG 1 -3.134 0.233 0.519 0.00 0.00 +0.063 C ATOM 6 C LIG 1 -2.823 -1.209 0.089 0.00 0.00 +0.030 C ATOM 7 C LIG 1 -1.351 -1.420 -0.239 0.00 0.00 +0.108 C ATOM 8 O LIG 1 1.565 -1.011 1.911 0.00 0.00 -0.276 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.455 0.273 1.287 0.00 0.00 +0.166 C ATOM 10 O LIG 1 -4.808 -0.653 2.018 0.00 0.00 -0.292 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.344 1.466 1.177 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -4.909 2.690 0.662 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -5.785 3.779 0.614 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -7.102 3.656 1.072 0.00 0.00 +0.059 A ATOM 15 C LIG 1 -7.545 2.425 1.575 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -6.667 1.342 1.633 0.00 0.00 +0.012 A BRANCH 14 17 ATOM 17 C LIG 1 -7.982 4.849 1.020 0.00 0.00 +0.337 C ATOM 18 O LIG 1 -7.651 5.959 0.667 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 O LIG 1 -9.239 4.583 1.410 0.00 0.00 -0.477 OA ATOM 20 H LIG 1 -9.697 5.458 1.346 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 5 9 BRANCH 1 21 ATOM 21 C LIG 1 1.531 -2.022 -0.280 0.00 0.00 +0.102 C BRANCH 21 23 ATOM 22 C LIG 1 3.091 -3.720 -1.266 0.00 0.00 +0.012 C ATOM 23 C LIG 1 2.760 -2.927 0.022 0.00 0.00 -0.020 C ATOM 24 C LIG 1 2.383 -3.964 1.105 0.00 0.00 +0.012 C BRANCH 23 25 ATOM 25 C LIG 1 4.010 -2.147 0.503 0.00 0.00 +0.081 C BRANCH 25 26 ATOM 26 C LIG 1 4.660 -1.267 -0.544 0.00 0.00 +0.111 A ATOM 27 N LIG 1 5.734 -1.818 -1.194 0.00 0.00 -0.310 N ATOM 28 H LIG 1 6.085 -2.735 -0.937 0.00 0.00 +0.170 HD ATOM 29 C LIG 1 6.480 -1.146 -2.125 0.00 0.00 +0.259 A ATOM 30 O LIG 1 7.463 -1.649 -2.660 0.00 0.00 -0.267 OA ATOM 31 C LIG 1 6.031 0.221 -2.426 0.00 0.00 +0.065 A ATOM 32 C LIG 1 4.898 0.690 -1.754 0.00 0.00 +0.078 A ATOM 33 C LIG 1 4.454 1.985 -2.022 0.00 0.00 +0.028 A ATOM 34 C LIG 1 5.140 2.802 -2.928 0.00 0.00 +0.002 A ATOM 35 C LIG 1 6.282 2.326 -3.574 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.725 1.024 -3.335 0.00 0.00 +0.015 A ATOM 37 N LIG 1 4.212 -0.081 -0.799 0.00 0.00 -0.234 NA ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 8