REMARK Name = BDB045960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.845 -2.217 0.010 0.00 0.00 +0.144 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.263 -0.869 0.366 0.00 0.00 -0.325 N ATOM 3 H LIG 1 -1.643 -0.139 0.030 0.00 0.00 +0.148 HD BRANCH 2 4 ATOM 4 C LIG 1 -3.578 -0.541 0.642 0.00 0.00 +0.128 C ATOM 5 C LIG 1 -3.907 0.920 0.641 0.00 0.00 +0.028 A ATOM 6 C LIG 1 -4.552 1.536 1.723 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -4.752 2.923 1.698 0.00 0.00 +0.016 A ATOM 8 C LIG 1 -4.328 3.684 0.606 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -3.703 3.066 -0.474 0.00 0.00 +0.001 A ATOM 10 S LIG 1 -5.175 0.618 3.120 0.00 0.00 -0.087 S ATOM 11 C LIG 1 -6.266 -0.461 2.199 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -5.786 -1.303 1.179 0.00 0.00 +0.080 A ATOM 13 C LIG 1 -6.706 -2.089 0.474 0.00 0.00 +0.029 A ATOM 14 C LIG 1 -8.073 -2.033 0.754 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -8.539 -1.195 1.762 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -7.639 -0.412 2.484 0.00 0.00 +0.017 A ATOM 17 C LIG 1 -3.489 1.688 -0.458 0.00 0.00 +0.012 A ATOM 18 N LIG 1 -4.427 -1.502 0.880 0.00 0.00 -0.231 NA ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 -0.317 -2.318 0.038 0.00 0.00 +0.247 C BRANCH 19 20 ATOM 20 O LIG 1 0.214 -1.439 -0.961 0.00 0.00 -0.490 OA BRANCH 20 24 ATOM 21 C LIG 1 4.336 -1.098 -1.556 0.00 0.00 -0.044 A ATOM 22 C LIG 1 3.407 -0.391 -2.326 0.00 0.00 +0.007 A ATOM 23 C LIG 1 2.038 -0.538 -2.090 0.00 0.00 +0.046 A ATOM 24 C LIG 1 1.575 -1.390 -1.086 0.00 0.00 +0.121 A ATOM 25 C LIG 1 2.497 -2.097 -0.315 0.00 0.00 +0.046 A ATOM 26 C LIG 1 3.869 -1.951 -0.547 0.00 0.00 +0.007 A BRANCH 21 27 ATOM 27 C LIG 1 5.820 -0.923 -1.790 0.00 0.00 +0.078 C BRANCH 27 28 ATOM 28 C LIG 1 6.440 0.160 -0.893 0.00 0.00 +0.230 C BRANCH 28 29 ATOM 29 C LIG 1 7.965 0.043 -0.938 0.00 0.00 +0.334 C ATOM 30 O LIG 1 8.622 -0.878 -1.400 0.00 0.00 -0.248 OA BRANCH 29 31 ATOM 31 O LIG 1 8.598 1.078 -0.343 0.00 0.00 -0.479 OA ATOM 32 H LIG 1 9.549 0.884 -0.473 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 O LIG 1 6.042 1.451 -1.375 0.00 0.00 -0.365 OA BRANCH 33 35 ATOM 34 C LIG 1 6.019 2.825 0.636 0.00 0.00 +0.034 C ATOM 35 C LIG 1 5.210 2.177 -0.472 0.00 0.00 +0.157 C ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 11