REMARK Name = BDB064687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.597 0.934 -2.023 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.032 1.142 -2.161 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.848 0.048 -2.389 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.373 -0.991 -2.849 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.413 2.479 -1.725 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.091 3.213 -1.460 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.023 2.339 -2.124 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.021 0.023 -0.414 0.00 0.00 -0.309 N ATOM 9 H LIG 1 1.642 -0.045 -1.210 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.312 0.279 -0.645 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.198 0.012 0.171 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.440 -0.683 0.778 0.00 0.00 +0.147 C BRANCH 12 14 ATOM 13 C LIG 1 3.519 0.298 1.852 0.00 0.00 +0.129 A ATOM 14 C LIG 1 2.941 -0.621 0.952 0.00 0.00 +0.053 A ATOM 15 C LIG 1 3.774 -1.466 0.189 0.00 0.00 +0.129 A ATOM 16 C LIG 1 5.161 -1.405 0.349 0.00 0.00 +0.055 A ATOM 17 C LIG 1 5.736 -0.506 1.257 0.00 0.00 -0.003 A ATOM 18 C LIG 1 4.908 0.342 2.003 0.00 0.00 +0.055 A BRANCH 17 19 ATOM 19 C LIG 1 7.186 -0.457 1.441 0.00 0.00 +0.042 A ATOM 20 C LIG 1 7.956 -0.697 2.572 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.470 -1.106 3.916 0.00 0.00 +0.067 C ATOM 22 N LIG 1 9.323 -0.534 2.395 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 9.570 -0.183 1.154 0.00 0.00 +0.156 A ATOM 24 S LIG 1 8.210 -0.022 0.129 0.00 0.00 -0.075 S ENDBRANCH 17 19 BRANCH 13 26 ATOM 25 C LIG 1 3.183 2.171 3.303 0.00 0.00 +0.277 C ATOM 26 O LIG 1 2.646 1.096 2.542 0.00 0.00 -0.495 OA ENDBRANCH 13 26 BRANCH 15 27 ATOM 27 O LIG 1 3.135 -2.294 -0.699 0.00 0.00 -0.495 OA ATOM 28 C LIG 1 3.916 -3.284 -1.356 0.00 0.00 +0.277 C ENDBRANCH 15 27 ENDBRANCH 12 14 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 29 ATOM 29 O LIG 1 -1.071 4.521 -2.010 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 -1.248 4.461 -2.965 0.00 0.00 +0.210 HD ENDBRANCH 6 29 BRANCH 3 31 ATOM 31 C LIG 1 -4.297 0.137 -1.840 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 C LIG 1 -5.309 -0.897 -2.431 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -4.987 -2.355 -2.050 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -6.730 -0.585 -1.908 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -5.351 -0.772 -3.968 0.00 0.00 +0.013 C ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 N LIG 1 -4.118 -0.014 -0.387 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -3.252 -0.460 -0.081 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -4.752 0.796 0.523 0.00 0.00 +0.234 C ATOM 39 O LIG 1 -5.660 1.569 0.244 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 -4.231 0.707 1.920 0.00 0.00 +0.133 C ATOM 41 C LIG 1 -5.181 0.207 3.001 0.00 0.00 +0.033 C ATOM 42 C LIG 1 -4.038 -0.658 2.567 0.00 0.00 +0.033 C BRANCH 40 43 ATOM 43 C LIG 1 -3.319 1.763 2.283 0.00 0.00 +0.079 C ATOM 44 N LIG 1 -2.586 2.610 2.589 0.00 0.00 -0.195 NA ENDBRANCH 40 43 ENDBRANCH 38 40 ENDBRANCH 31 36 ENDBRANCH 3 31 TORSDOF 12