REMARK Name = BDB038808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.621 1.744 -0.756 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.964 0.615 -1.287 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -1.706 0.191 -0.814 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.086 0.914 0.225 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -1.723 2.035 0.755 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.972 2.445 0.270 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.044 -0.975 -1.434 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -1.390 -2.309 -1.078 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -0.650 -3.324 -1.722 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -0.911 -4.608 -1.435 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.366 -3.072 -2.645 0.00 0.00 +0.038 A ATOM 12 C LIG 1 0.685 -1.765 -2.974 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -0.021 -0.726 -2.379 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -2.518 -2.663 -0.003 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -2.179 -3.642 1.162 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -3.639 -4.130 1.082 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -3.642 -3.667 -0.389 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 18 ATOM 18 C LIG 1 -5.003 2.156 -1.298 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -4.876 2.478 -2.805 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -5.604 3.406 -0.613 0.00 0.00 +0.025 C BRANCH 18 23 ATOM 21 N LIG 1 -5.993 0.354 0.126 0.00 0.00 -0.189 N ATOM 22 H LIG 1 -5.268 0.563 0.808 0.00 0.00 +0.176 HD ATOM 23 C LIG 1 -6.059 1.043 -1.098 0.00 0.00 +0.242 C ATOM 24 O LIG 1 -6.974 0.857 -1.890 0.00 0.00 -0.273 OA BRANCH 21 25 ATOM 25 S LIG 1 -6.966 -0.906 0.569 0.00 0.00 +0.045 S ATOM 26 O LIG 1 -6.575 -1.216 1.931 0.00 0.00 -0.155 OA ATOM 27 O LIG 1 -6.910 -1.923 -0.457 0.00 0.00 -0.155 OA BRANCH 25 29 ATOM 28 C LIG 1 -8.702 1.045 1.481 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -8.613 -0.199 0.619 0.00 0.00 +0.185 C ENDBRANCH 25 29 ENDBRANCH 21 25 ENDBRANCH 18 23 ENDBRANCH 1 18 BRANCH 4 30 ATOM 30 O LIG 1 0.123 0.429 0.650 0.00 0.00 -0.488 OA BRANCH 30 31 ATOM 31 C LIG 1 0.963 1.242 1.468 0.00 0.00 +0.175 C ATOM 32 C LIG 1 2.118 0.368 1.948 0.00 0.00 +0.066 C ATOM 33 C LIG 1 3.016 0.236 0.716 0.00 0.00 +0.077 C ATOM 34 C LIG 1 2.809 1.539 -0.073 0.00 0.00 +0.026 C ATOM 35 C LIG 1 1.692 2.300 0.641 0.00 0.00 +0.046 C BRANCH 33 36 ATOM 36 N LIG 1 4.405 0.016 1.072 0.00 0.00 -0.310 N ATOM 37 H LIG 1 4.643 -0.172 2.043 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 5.339 -0.370 0.124 0.00 0.00 +0.252 C ATOM 39 O LIG 1 5.085 -0.452 -1.074 0.00 0.00 -0.272 OA BRANCH 38 40 ATOM 40 C LIG 1 6.728 -0.589 0.717 0.00 0.00 +0.200 C ATOM 41 C LIG 1 7.482 0.725 0.885 0.00 0.00 +0.073 C ATOM 42 C LIG 1 8.956 0.384 0.586 0.00 0.00 +0.017 C ATOM 43 C LIG 1 9.468 1.168 -0.630 0.00 0.00 +0.027 C ATOM 44 C LIG 1 9.852 0.683 1.794 0.00 0.00 +0.027 C ATOM 45 N LIG 1 9.006 -1.062 0.275 0.00 0.00 -0.307 NA ATOM 46 H LIG 1 9.188 -1.581 1.138 0.00 0.00 +0.123 HD ATOM 47 C LIG 1 7.641 -1.415 -0.172 0.00 0.00 +0.131 C ATOM 48 F LIG 1 6.655 -1.185 1.953 0.00 0.00 -0.231 F ENDBRANCH 38 40 ENDBRANCH 33 36 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 10