REMARK Name = BDB013398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.785 -3.046 0.332 0.00 0.00 +0.044 C ATOM 2 C LIG 1 1.360 -2.803 -0.090 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.020 -1.801 -1.020 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.335 -1.607 -1.353 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.360 -2.377 -0.776 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.001 -3.362 0.152 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.339 -3.570 0.489 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.068 -0.910 -1.663 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 2.699 0.037 -0.697 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 4.244 0.531 -1.182 0.00 0.00 +0.065 S ATOM 11 O LIG 1 4.964 -0.655 -1.603 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 4.078 1.649 -2.087 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 5.077 1.116 0.260 0.00 0.00 +0.147 A ATOM 14 C LIG 1 4.448 1.425 1.462 0.00 0.00 +0.147 A ATOM 15 C LIG 1 5.234 1.758 2.575 0.00 0.00 +0.047 A ATOM 16 C LIG 1 6.625 1.822 2.483 0.00 0.00 +0.004 A ATOM 17 C LIG 1 7.250 1.538 1.276 0.00 0.00 +0.002 A ATOM 18 O LIG 1 3.112 1.422 1.724 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 2.259 2.076 0.782 0.00 0.00 +0.186 C ATOM 20 C LIG 1 2.736 3.450 0.298 0.00 0.00 +0.053 C ATOM 21 C LIG 1 6.481 1.179 0.170 0.00 0.00 +0.032 A ATOM 22 C LIG 1 1.753 1.126 -0.309 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -2.811 -2.070 -1.156 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -3.307 -0.793 -0.453 0.00 0.00 -0.034 A ATOM 25 C LIG 1 -3.756 0.340 -1.191 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -3.759 0.369 -2.695 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -4.206 1.459 -0.453 0.00 0.00 +0.116 A ATOM 28 N LIG 1 -4.679 2.671 -0.888 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 -4.977 3.409 0.171 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -4.707 2.673 1.262 0.00 0.00 -0.247 N ATOM 31 C LIG 1 -4.937 3.231 2.568 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -4.212 1.440 0.936 0.00 0.00 +0.089 A ATOM 33 C LIG 1 -3.775 0.349 1.684 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -3.324 -0.759 0.961 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -3.790 -3.234 -0.930 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -5.056 -3.034 -1.719 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -5.206 -3.426 -2.866 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -6.022 -2.365 -1.055 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -5.753 -2.021 -0.181 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 7