REMARK Name = BDB013414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.468 4.382 0.519 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.321 3.452 0.241 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.360 2.497 -0.790 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.777 1.696 -1.018 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.920 1.769 -0.210 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.914 2.676 0.854 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.819 3.521 1.059 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.588 2.209 -1.637 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 2.117 0.861 -1.328 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 2.283 -0.196 -2.632 0.00 0.00 +0.066 S ATOM 11 O LIG 1 0.981 -0.300 -3.260 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 3.436 0.201 -3.408 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 2.607 -1.690 -1.793 0.00 0.00 +0.167 A ATOM 14 C LIG 1 3.777 -1.824 -1.074 0.00 0.00 +0.242 A ATOM 15 N LIG 1 4.051 -2.923 -0.336 0.00 0.00 -0.220 NA ATOM 16 C LIG 1 3.119 -3.903 -0.306 0.00 0.00 +0.115 A ATOM 17 C LIG 1 1.921 -3.845 -0.996 0.00 0.00 +0.022 A ATOM 18 O LIG 1 4.788 -0.917 -1.074 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 4.526 0.422 -0.625 0.00 0.00 +0.188 C ATOM 20 C LIG 1 5.481 0.665 0.546 0.00 0.00 +0.053 C ATOM 21 C LIG 1 1.659 -2.714 -1.758 0.00 0.00 +0.035 A ATOM 22 C LIG 1 3.089 0.792 -0.203 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -3.074 0.805 -0.482 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -2.939 -0.439 0.396 0.00 0.00 -0.037 A ATOM 25 C LIG 1 -2.149 -1.511 -0.077 0.00 0.00 +0.036 A ATOM 26 C LIG 1 -1.978 -2.651 0.722 0.00 0.00 +0.113 A ATOM 27 N LIG 1 -1.272 -3.802 0.495 0.00 0.00 -0.129 NA ATOM 28 N LIG 1 -1.413 -4.585 1.556 0.00 0.00 -0.065 NA ATOM 29 N LIG 1 -2.215 -3.944 2.429 0.00 0.00 -0.247 N ATOM 30 C LIG 1 -2.567 -4.588 3.667 0.00 0.00 +0.175 C ATOM 31 C LIG 1 -2.591 -2.711 1.967 0.00 0.00 +0.089 A ATOM 32 C LIG 1 -3.375 -1.671 2.476 0.00 0.00 +0.030 A ATOM 33 C LIG 1 -3.529 -0.533 1.668 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 -4.458 1.470 -0.419 0.00 0.00 +0.133 C BRANCH 34 35 ATOM 35 C LIG 1 -4.757 2.237 -1.683 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -5.516 1.830 -2.551 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -4.131 3.427 -1.784 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -3.501 3.629 -1.065 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 5 23 TORSDOF 7