REMARK Name = BDB013402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.580 1.397 -1.456 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.253 2.761 -1.571 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.241 3.852 -1.266 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -1.041 3.114 -1.982 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.996 2.138 -2.277 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.685 0.776 -2.186 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -0.391 0.426 -1.775 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.931 0.898 -0.982 0.00 0.00 +0.144 C BRANCH 8 18 ATOM 9 N LIG 1 4.094 0.453 2.362 0.00 0.00 -0.327 N ATOM 10 C LIG 1 4.878 -0.069 1.328 0.00 0.00 +0.056 A ATOM 11 C LIG 1 4.332 -0.888 0.325 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.119 -1.395 -0.723 0.00 0.00 +0.030 A ATOM 13 C LIG 1 6.473 -1.085 -0.791 0.00 0.00 +0.002 A ATOM 14 C LIG 1 7.039 -0.275 0.185 0.00 0.00 +0.002 A ATOM 15 S LIG 1 2.616 -1.345 0.369 0.00 0.00 +0.063 S ATOM 16 O LIG 1 2.310 -2.041 -0.868 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 2.321 -1.976 1.637 0.00 0.00 -0.153 OA ATOM 18 N LIG 1 1.810 0.142 0.285 0.00 0.00 -0.171 NA ATOM 19 C LIG 1 1.799 0.969 1.519 0.00 0.00 +0.128 C ATOM 20 C LIG 1 6.251 0.224 1.229 0.00 0.00 +0.025 A ATOM 21 C LIG 1 3.175 1.519 1.925 0.00 0.00 +0.122 C BRANCH 9 23 ATOM 22 C LIG 1 5.058 -0.754 4.299 0.00 0.00 +0.024 C ATOM 23 C LIG 1 4.659 0.594 3.712 0.00 0.00 +0.102 C ENDBRANCH 9 23 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 -2.763 -0.265 -2.492 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -3.648 -0.540 -1.263 0.00 0.00 -0.034 A ATOM 26 C LIG 1 -5.052 -0.298 -1.285 0.00 0.00 -0.017 A ATOM 27 C LIG 1 -5.753 0.252 -2.498 0.00 0.00 +0.046 C ATOM 28 C LIG 1 -5.784 -0.597 -0.113 0.00 0.00 +0.116 A ATOM 29 N LIG 1 -7.126 -0.467 0.149 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 -7.352 -0.878 1.389 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 -6.171 -1.258 1.907 0.00 0.00 -0.247 N ATOM 32 C LIG 1 -6.123 -1.756 3.256 0.00 0.00 +0.175 C ATOM 33 C LIG 1 -5.148 -1.111 1.010 0.00 0.00 +0.089 A ATOM 34 C LIG 1 -3.779 -1.361 1.060 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -3.049 -1.063 -0.094 0.00 0.00 +0.007 A ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 -2.210 -1.576 -3.079 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 -3.292 -2.336 -3.799 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -3.559 -2.173 -4.980 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.967 -3.207 -3.020 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -3.707 -3.192 -2.078 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 6 24 TORSDOF 8