REMARK Name = BDB001563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.111 -1.481 0.423 0.00 0.00 -0.316 NA ATOM 2 H LIG 1 0.840 -0.825 0.728 0.00 0.00 +0.122 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.628 -2.397 -0.597 0.00 0.00 +0.082 C BRANCH 3 4 ATOM 4 C LIG 1 2.148 -2.558 -0.530 0.00 0.00 +0.032 C BRANCH 4 5 ATOM 5 C LIG 1 2.885 -1.317 -1.045 0.00 0.00 +0.111 C BRANCH 5 6 ATOM 6 N LIG 1 4.067 -1.061 -0.187 0.00 0.00 -0.172 NA BRANCH 6 7 ATOM 7 S LIG 1 3.900 0.122 1.017 0.00 0.00 +0.061 S ATOM 8 O LIG 1 2.556 0.035 1.552 0.00 0.00 -0.153 OA ATOM 9 O LIG 1 5.053 0.048 1.890 0.00 0.00 -0.153 OA BRANCH 7 13 ATOM 10 C LIG 1 4.206 4.098 -1.244 0.00 0.00 +0.025 A ATOM 11 C LIG 1 2.969 3.463 -1.092 0.00 0.00 +0.024 A ATOM 12 C LIG 1 2.864 2.259 -0.390 0.00 0.00 +0.030 A ATOM 13 C LIG 1 4.018 1.652 0.113 0.00 0.00 +0.106 A ATOM 14 C LIG 1 5.265 2.260 -0.054 0.00 0.00 +0.030 A ATOM 15 C LIG 1 5.355 3.465 -0.756 0.00 0.00 +0.024 A BRANCH 10 16 ATOM 16 N LIG 1 4.322 5.230 -2.056 0.00 0.00 -0.358 N ATOM 17 H LIG 1 5.142 5.797 -1.862 0.00 0.00 +0.142 HD ATOM 18 H LIG 1 3.476 5.788 -2.116 0.00 0.00 +0.142 HD ENDBRANCH 10 16 ENDBRANCH 7 13 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 5.370 -1.123 -0.884 0.00 0.00 +0.144 C BRANCH 19 20 ATOM 20 C LIG 1 5.707 -2.512 -1.381 0.00 0.00 -0.032 A ATOM 21 C LIG 1 5.914 -2.758 -2.746 0.00 0.00 +0.005 A ATOM 22 C LIG 1 6.229 -4.043 -3.192 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.344 -5.091 -2.281 0.00 0.00 +0.000 A ATOM 24 C LIG 1 6.142 -4.858 -0.922 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.825 -3.575 -0.473 0.00 0.00 +0.005 A ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 -0.366 -2.193 1.611 0.00 0.00 +0.082 C BRANCH 26 27 ATOM 27 C LIG 1 -1.063 -1.237 2.586 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -2.504 -0.878 2.204 0.00 0.00 +0.111 C BRANCH 28 29 ATOM 29 N LIG 1 -2.591 -0.128 0.947 0.00 0.00 -0.172 NA BRANCH 29 30 ATOM 30 S LIG 1 -3.337 -0.789 -0.404 0.00 0.00 +0.061 S ATOM 31 O LIG 1 -2.901 -0.063 -1.581 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 -3.240 -2.235 -0.344 0.00 0.00 -0.153 OA BRANCH 30 33 ATOM 33 C LIG 1 -5.064 -0.414 -0.152 0.00 0.00 +0.106 A ATOM 34 C LIG 1 -5.793 -1.126 0.804 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -7.151 -0.848 0.988 0.00 0.00 +0.024 A ATOM 36 C LIG 1 -7.801 0.093 0.185 0.00 0.00 +0.025 A ATOM 37 C LIG 1 -7.052 0.820 -0.746 0.00 0.00 +0.024 A ATOM 38 C LIG 1 -5.695 0.547 -0.942 0.00 0.00 +0.030 A BRANCH 36 39 ATOM 39 N LIG 1 -9.128 0.452 0.455 0.00 0.00 -0.358 N ATOM 40 H LIG 1 -9.676 -0.297 0.868 0.00 0.00 +0.142 HD ATOM 41 H LIG 1 -9.600 0.883 -0.334 0.00 0.00 +0.142 HD ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 42 ATOM 42 C LIG 1 -2.154 1.272 0.949 0.00 0.00 +0.144 C BRANCH 42 43 ATOM 43 C LIG 1 -3.253 2.301 0.853 0.00 0.00 -0.032 A ATOM 44 C LIG 1 -4.211 2.432 1.869 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -5.226 3.385 1.768 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -5.288 4.224 0.657 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -4.338 4.112 -0.354 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -3.326 3.155 -0.258 0.00 0.00 +0.005 A ENDBRANCH 42 43 ENDBRANCH 29 42 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 18