REMARK Name = BDB047001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.701 0.311 -3.274 0.00 0.00 +0.245 C ATOM 2 N LIG 1 -0.431 0.336 -2.663 0.00 0.00 -0.185 N ATOM 3 H LIG 1 -0.350 0.129 -1.671 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 -1.862 0.590 -4.453 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 S LIG 1 0.938 0.880 -3.432 0.00 0.00 +0.074 S ATOM 6 O LIG 1 0.792 2.288 -3.724 0.00 0.00 -0.150 OA ATOM 7 O LIG 1 1.321 -0.091 -4.433 0.00 0.00 -0.150 OA BRANCH 5 8 ATOM 8 C LIG 1 2.116 0.753 -2.102 0.00 0.00 +0.109 A ATOM 9 C LIG 1 3.025 -0.305 -2.071 0.00 0.00 +0.030 A ATOM 10 C LIG 1 3.934 -0.398 -1.013 0.00 0.00 +0.025 A ATOM 11 C LIG 1 3.938 0.555 0.016 0.00 0.00 +0.034 A ATOM 12 C LIG 1 3.032 1.619 -0.041 0.00 0.00 +0.025 A ATOM 13 C LIG 1 2.124 1.725 -1.099 0.00 0.00 +0.030 A BRANCH 11 14 ATOM 14 N LIG 1 4.886 0.387 1.046 0.00 0.00 -0.282 N ATOM 15 H LIG 1 5.509 -0.404 0.947 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 4.982 1.113 2.219 0.00 0.00 +0.248 C ATOM 17 O LIG 1 4.205 1.974 2.615 0.00 0.00 -0.270 OA BRANCH 16 18 ATOM 18 C LIG 1 6.135 0.742 3.088 0.00 0.00 +0.037 A ATOM 19 C LIG 1 5.961 0.761 4.477 0.00 0.00 +0.013 A ATOM 20 C LIG 1 7.018 0.413 5.320 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.253 0.057 4.778 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.438 0.057 3.395 0.00 0.00 +0.001 A ATOM 23 C LIG 1 7.383 0.402 2.547 0.00 0.00 +0.013 A ENDBRANCH 16 18 ENDBRANCH 11 14 ENDBRANCH 5 8 ENDBRANCH 2 5 BRANCH 1 24 ATOM 24 C LIG 1 -2.837 -0.176 -2.363 0.00 0.00 +0.140 C BRANCH 24 25 ATOM 25 C LIG 1 -4.207 -0.160 -3.069 0.00 0.00 +0.024 C BRANCH 25 27 ATOM 26 C LIG 1 -6.089 1.123 -4.148 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -4.805 1.228 -3.337 0.00 0.00 -0.002 C ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 S LIG 1 -2.805 0.788 -0.797 0.00 0.00 -0.086 S BRANCH 28 29 ATOM 29 C LIG 1 -3.754 -0.250 0.242 0.00 0.00 +0.136 A ATOM 30 S LIG 1 -4.613 0.350 1.592 0.00 0.00 -0.061 S ATOM 31 C LIG 1 -5.159 -1.245 1.948 0.00 0.00 +0.040 A ATOM 32 C LIG 1 -4.630 -2.126 1.001 0.00 0.00 +0.081 A ATOM 33 C LIG 1 -4.939 -3.498 1.096 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -5.764 -3.940 2.132 0.00 0.00 +0.043 A ATOM 35 C LIG 1 -6.285 -3.050 3.066 0.00 0.00 +0.021 A ATOM 36 CL LIG 1 -6.143 -5.616 2.252 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 -5.991 -1.684 2.990 0.00 0.00 +0.018 A ATOM 38 N LIG 1 -3.828 -1.543 0.033 0.00 0.00 -0.233 NA ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 9