REMARK Name = BDB002776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.147 -2.037 1.213 0.00 0.00 -0.260 N ATOM 2 C LIG 1 -2.116 -1.186 1.726 0.00 0.00 +0.333 A ATOM 3 O LIG 1 -1.817 -0.222 2.435 0.00 0.00 -0.246 OA ATOM 4 N LIG 1 -3.439 -1.472 1.409 0.00 0.00 -0.284 N ATOM 5 C LIG 1 -3.796 -2.510 0.504 0.00 0.00 +0.059 A ATOM 6 C LIG 1 -2.795 -3.300 -0.059 0.00 0.00 +0.063 A ATOM 7 C LIG 1 -3.102 -4.336 -0.956 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -4.425 -4.588 -1.304 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -5.436 -3.804 -0.760 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -5.125 -2.772 0.134 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -1.389 -3.035 0.281 0.00 0.00 +0.264 A ATOM 12 O LIG 1 -0.503 -3.680 -0.276 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 0.249 -1.763 1.556 0.00 0.00 +0.139 C BRANCH 13 14 ATOM 14 C LIG 1 0.876 -0.759 0.594 0.00 0.00 +0.117 C BRANCH 14 17 ATOM 15 N LIG 1 2.923 0.413 0.099 0.00 0.00 -0.315 N ATOM 16 H LIG 1 2.407 0.764 -0.698 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 2.319 -0.487 0.953 0.00 0.00 +0.215 C ATOM 18 O LIG 1 2.897 -1.008 1.899 0.00 0.00 -0.276 OA BRANCH 15 19 ATOM 19 C LIG 1 4.314 0.794 0.254 0.00 0.00 +0.109 C BRANCH 19 20 ATOM 20 C LIG 1 5.269 -0.269 -0.294 0.00 0.00 +0.054 C BRANCH 20 24 ATOM 21 C LIG 1 9.388 0.977 0.133 0.00 0.00 +0.161 A ATOM 22 C LIG 1 8.710 1.196 -1.083 0.00 0.00 +0.162 A ATOM 23 C LIG 1 7.377 0.786 -1.216 0.00 0.00 +0.053 A ATOM 24 C LIG 1 6.712 0.152 -0.157 0.00 0.00 -0.042 A ATOM 25 C LIG 1 7.393 -0.059 1.045 0.00 0.00 +0.007 A ATOM 26 C LIG 1 8.721 0.348 1.189 0.00 0.00 +0.049 A BRANCH 21 28 ATOM 27 C LIG 1 11.408 1.192 1.391 0.00 0.00 +0.277 C ATOM 28 O LIG 1 10.690 1.411 0.185 0.00 0.00 -0.491 OA ENDBRANCH 21 28 BRANCH 22 29 ATOM 29 O LIG 1 9.431 1.823 -2.071 0.00 0.00 -0.491 OA ATOM 30 C LIG 1 8.810 1.987 -3.337 0.00 0.00 +0.277 C ENDBRANCH 22 29 ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 4 31 ATOM 31 C LIG 1 -4.452 -0.556 1.931 0.00 0.00 +0.222 C BRANCH 31 32 ATOM 32 C LIG 1 -4.822 0.534 0.918 0.00 0.00 +0.233 C ATOM 33 N LIG 1 -5.868 1.337 1.336 0.00 0.00 -0.311 N ATOM 34 H LIG 1 -6.457 1.007 2.091 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -4.262 0.689 -0.164 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -6.481 2.290 0.424 0.00 0.00 +0.135 C BRANCH 36 37 ATOM 37 C LIG 1 -7.465 1.597 -0.531 0.00 0.00 +0.135 C ATOM 38 O LIG 1 -8.533 1.016 0.257 0.00 0.00 -0.375 OA ATOM 39 C LIG 1 -9.765 1.654 -0.103 0.00 0.00 +0.160 C ATOM 40 C LIG 1 -9.394 2.949 -0.789 0.00 0.00 +0.031 C ATOM 41 C LIG 1 -8.122 2.567 -1.503 0.00 0.00 +0.035 C ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 12