REMARK Name = BDB014626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.130 0.492 -1.682 0.00 0.00 +0.324 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.188 -0.654 -2.063 0.00 0.00 +0.251 C ATOM 3 N LIG 1 0.971 -0.245 -2.691 0.00 0.00 -0.310 N ATOM 4 H LIG 1 1.140 0.746 -2.815 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.415 -1.837 -1.822 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 2.021 -1.175 -3.097 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 2.721 -1.852 -1.895 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 1.968 -3.008 -1.500 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 1.020 -2.752 -1.499 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.150 -2.301 -2.279 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 5.144 -2.558 -1.227 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 5.690 -1.364 -0.578 0.00 0.00 +0.120 C ATOM 13 C LIG 1 4.928 -0.874 0.628 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.137 -1.753 1.385 0.00 0.00 -0.042 A ATOM 15 C LIG 1 3.479 -1.284 2.531 0.00 0.00 +0.004 A ATOM 16 C LIG 1 3.613 0.045 2.930 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.407 0.916 2.189 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.942 -3.181 0.944 0.00 0.00 +0.051 C ATOM 19 C LIG 1 5.066 0.459 1.048 0.00 0.00 +0.005 A ATOM 20 C LIG 1 4.807 -3.601 -0.257 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 -2.089 0.149 -0.682 0.00 0.00 -0.481 OA BRANCH 21 23 ATOM 22 C LIG 1 -2.084 1.650 1.219 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -1.653 0.491 0.569 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -0.832 -0.418 1.245 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -0.400 -0.146 2.544 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -0.800 1.025 3.181 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -1.642 1.922 2.523 0.00 0.00 +0.032 A BRANCH 22 28 ATOM 28 S LIG 1 -3.128 2.847 0.427 0.00 0.00 +0.064 S ATOM 29 O LIG 1 -2.909 2.822 -1.004 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -2.980 4.096 1.149 0.00 0.00 -0.153 OA BRANCH 28 33 ATOM 31 C LIG 1 -6.800 2.473 -0.419 0.00 0.00 +0.068 C ATOM 32 C LIG 1 -5.788 3.248 0.444 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -4.694 2.279 0.743 0.00 0.00 -0.175 NA ATOM 34 C LIG 1 -5.078 0.967 0.156 0.00 0.00 +0.111 C ATOM 35 C LIG 1 -6.594 1.039 0.044 0.00 0.00 +0.037 C BRANCH 31 36 ATOM 36 N LIG 1 -8.192 2.895 -0.293 0.00 0.00 -0.326 NA ATOM 37 H LIG 1 -8.494 2.821 0.679 0.00 0.00 +0.119 HD ATOM 38 H LIG 1 -8.278 3.881 -0.540 0.00 0.00 +0.119 HD ENDBRANCH 31 36 ENDBRANCH 28 33 ENDBRANCH 22 28 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 11