REMARK Name = BDB055586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.725 -2.844 0.207 0.00 0.00 +0.092 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.103 -4.178 -0.058 0.00 0.00 -0.339 N ATOM 3 H LIG 1 -1.259 -4.753 0.785 0.00 0.00 +0.146 HD BRANCH 2 4 ATOM 4 C LIG 1 -1.746 -4.893 -1.106 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -2.977 -5.563 -0.941 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.591 -6.201 -2.028 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -2.999 -6.152 -3.291 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -1.793 -5.475 -3.469 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.173 -4.850 -2.385 0.00 0.00 +0.023 A BRANCH 5 10 ATOM 10 C LIG 1 -3.619 -5.625 0.395 0.00 0.00 +0.195 C ATOM 11 O LIG 1 -2.940 -5.892 1.383 0.00 0.00 -0.287 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.064 -5.327 0.551 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -5.798 -6.025 1.516 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -7.152 -5.742 1.700 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -7.766 -4.753 0.932 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.032 -4.042 -0.014 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -5.680 -4.327 -0.208 0.00 0.00 +0.012 A ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -1.453 -1.844 -0.946 0.00 0.00 +0.126 C BRANCH 18 19 ATOM 19 N LIG 1 -1.822 -0.472 -0.664 0.00 0.00 -0.311 N ATOM 20 H LIG 1 -1.091 0.187 -0.412 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -3.123 -0.058 -0.488 0.00 0.00 +0.251 C ATOM 22 O LIG 1 -4.093 -0.801 -0.630 0.00 0.00 -0.272 OA BRANCH 21 23 ATOM 23 C LIG 1 -3.264 1.414 -0.089 0.00 0.00 +0.324 C BRANCH 23 24 ATOM 24 O LIG 1 -1.975 1.976 0.162 0.00 0.00 -0.483 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.917 3.329 0.345 0.00 0.00 +0.123 A ATOM 26 C LIG 1 -0.642 3.886 0.195 0.00 0.00 +0.068 A ATOM 27 C LIG 1 -0.423 5.254 0.380 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -1.520 6.075 0.640 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -2.793 5.526 0.810 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -2.993 4.150 0.673 0.00 0.00 +0.046 A BRANCH 27 31 ATOM 31 N LIG 1 0.821 5.816 0.087 0.00 0.00 -0.358 N ATOM 32 H LIG 1 1.605 5.174 0.174 0.00 0.00 +0.142 HD ATOM 33 H LIG 1 1.002 6.702 0.546 0.00 0.00 +0.142 HD ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 1 34 ATOM 34 C LIG 1 -1.275 -2.329 1.602 0.00 0.00 +0.059 C BRANCH 34 38 ATOM 35 C LIG 1 2.544 -0.311 1.953 0.00 0.00 +0.121 A ATOM 36 C LIG 1 1.368 0.296 2.397 0.00 0.00 +0.046 A ATOM 37 C LIG 1 0.140 -0.358 2.279 0.00 0.00 +0.007 A ATOM 38 C LIG 1 0.063 -1.632 1.700 0.00 0.00 -0.045 A ATOM 39 C LIG 1 1.243 -2.237 1.261 0.00 0.00 +0.007 A ATOM 40 C LIG 1 2.475 -1.578 1.376 0.00 0.00 +0.046 A BRANCH 35 41 ATOM 41 O LIG 1 3.670 0.438 2.144 0.00 0.00 -0.492 OA BRANCH 41 42 ATOM 42 C LIG 1 4.940 -0.115 1.804 0.00 0.00 +0.235 C BRANCH 42 43 ATOM 43 C LIG 1 5.306 0.148 0.344 0.00 0.00 +0.100 C BRANCH 43 46 ATOM 44 C LIG 1 7.934 2.084 1.207 0.00 0.00 +0.088 C ATOM 45 C LIG 1 6.704 2.334 0.437 0.00 0.00 +0.126 A ATOM 46 C LIG 1 5.612 1.581 0.068 0.00 0.00 +0.086 A ATOM 47 N LIG 1 4.753 2.357 -0.677 0.00 0.00 -0.214 NA ATOM 48 C LIG 1 5.329 3.544 -0.711 0.00 0.00 +0.228 A ATOM 49 O LIG 1 6.527 3.602 -0.047 0.00 0.00 -0.440 OA BRANCH 48 50 ATOM 50 C LIG 1 4.868 4.776 -1.345 0.00 0.00 +0.037 A ATOM 51 C LIG 1 5.598 5.972 -1.268 0.00 0.00 +0.013 A ATOM 52 C LIG 1 5.127 7.136 -1.884 0.00 0.00 +0.001 A ATOM 53 C LIG 1 3.922 7.119 -2.581 0.00 0.00 +0.000 A ATOM 54 C LIG 1 3.185 5.939 -2.666 0.00 0.00 +0.001 A ATOM 55 C LIG 1 3.657 4.776 -2.053 0.00 0.00 +0.013 A ENDBRANCH 48 50 ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 17