REMARK Name = BDB064138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.543 -2.235 -0.548 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.230 -1.005 -0.994 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.450 -0.675 -0.431 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.891 -1.310 0.536 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.837 -0.677 -2.366 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.073 -1.905 -2.869 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.541 -2.472 -1.605 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.217 -0.899 1.369 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -0.159 -0.141 0.822 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.140 -2.161 0.832 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.670 -3.143 1.347 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.000 -0.587 2.537 0.00 0.00 +0.139 C BRANCH 12 17 ATOM 13 C LIG 1 4.609 -0.217 1.353 0.00 0.00 +0.129 A ATOM 14 C LIG 1 4.706 1.180 1.200 0.00 0.00 +0.032 A ATOM 15 C LIG 1 3.604 1.992 1.515 0.00 0.00 +0.013 A ATOM 16 C LIG 1 2.412 1.428 1.968 0.00 0.00 +0.006 A ATOM 17 C LIG 1 2.305 0.041 2.117 0.00 0.00 -0.027 A ATOM 18 C LIG 1 3.406 -0.773 1.803 0.00 0.00 +0.051 A BRANCH 14 19 ATOM 19 C LIG 1 5.936 1.816 0.730 0.00 0.00 +0.045 A ATOM 20 C LIG 1 7.107 2.113 1.412 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.395 1.831 2.844 0.00 0.00 +0.067 C ATOM 22 N LIG 1 8.079 2.751 0.654 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 7.650 2.892 -0.580 0.00 0.00 +0.156 A ATOM 24 S LIG 1 6.071 2.316 -0.908 0.00 0.00 -0.075 S ENDBRANCH 14 19 BRANCH 13 26 ATOM 25 C LIG 1 5.682 -2.349 1.245 0.00 0.00 +0.277 C ATOM 26 O LIG 1 5.725 -0.945 1.027 0.00 0.00 -0.494 OA ENDBRANCH 13 26 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -0.987 -2.846 -3.427 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -0.479 -3.621 -3.723 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -3.227 0.568 -0.955 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -2.838 1.907 -0.250 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -1.410 2.335 -0.638 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -2.921 1.812 1.285 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -3.794 3.030 -0.717 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -4.637 0.229 -0.732 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -4.862 -0.077 0.210 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -5.404 -0.287 -1.753 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -5.090 -0.252 -2.936 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -6.674 -0.940 -1.319 0.00 0.00 +0.133 C ATOM 39 C LIG 1 -6.963 -2.350 -1.820 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -6.594 -2.141 -0.383 0.00 0.00 +0.033 C BRANCH 38 41 ATOM 41 C LIG 1 -7.797 -0.048 -1.182 0.00 0.00 +0.079 C ATOM 42 N LIG 1 -8.709 0.657 -1.040 0.00 0.00 -0.195 NA ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 11