REMARK Name = BDB063066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.371 2.387 0.709 0.00 0.00 +0.048 A ATOM 2 C LIG 1 2.384 3.119 0.052 0.00 0.00 +0.025 A ATOM 3 C LIG 1 1.247 2.469 -0.436 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.094 1.088 -0.266 0.00 0.00 -0.024 A ATOM 5 C LIG 1 2.099 0.361 0.382 0.00 0.00 +0.010 A ATOM 6 C LIG 1 3.236 1.010 0.870 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.099 0.427 -0.801 0.00 0.00 +0.028 C ATOM 8 C LIG 1 -1.054 -0.177 -0.082 0.00 0.00 +0.080 C ATOM 9 C LIG 1 -2.236 -0.812 -0.727 0.00 0.00 +0.260 C ATOM 10 O LIG 1 -2.386 -0.881 -1.938 0.00 0.00 -0.269 OA ATOM 11 N LIG 1 -3.091 -1.306 0.232 0.00 0.00 -0.228 N ATOM 12 C LIG 1 -2.669 -1.223 1.533 0.00 0.00 +0.286 C ATOM 13 O LIG 1 -3.213 -1.692 2.520 0.00 0.00 -0.262 OA ATOM 14 S LIG 1 -1.157 -0.339 1.625 0.00 0.00 -0.026 S BRANCH 11 15 ATOM 15 C LIG 1 -4.316 -2.009 -0.126 0.00 0.00 +0.124 C BRANCH 15 16 ATOM 16 C LIG 1 -5.602 -1.124 -0.201 0.00 0.00 -0.016 C ATOM 17 C LIG 1 -5.898 -0.465 1.165 0.00 0.00 +0.008 C ATOM 18 C LIG 1 -7.220 0.306 1.211 0.00 0.00 +0.001 C ATOM 19 C LIG 1 -8.352 -0.361 0.434 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -8.080 -1.833 0.174 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -6.788 -2.049 -0.618 0.00 0.00 +0.008 C ATOM 22 C LIG 1 -5.419 -0.029 -1.275 0.00 0.00 +0.013 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 N LIG 1 4.547 3.032 1.178 0.00 0.00 -0.216 N ATOM 24 H LIG 1 4.424 3.859 1.762 0.00 0.00 +0.174 HD BRANCH 23 25 ATOM 25 S LIG 1 5.817 3.255 0.085 0.00 0.00 +0.072 S ATOM 26 O LIG 1 5.285 3.543 -1.229 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 6.746 4.160 0.728 0.00 0.00 -0.150 OA BRANCH 25 33 ATOM 28 C LIG 1 6.593 -1.405 -2.213 0.00 0.00 +0.046 C ATOM 29 C LIG 1 6.915 -0.492 -1.063 0.00 0.00 -0.018 A ATOM 30 C LIG 1 7.787 -0.848 -0.014 0.00 0.00 +0.129 A ATOM 31 C LIG 1 8.078 0.038 1.038 0.00 0.00 +0.035 A ATOM 32 C LIG 1 7.474 1.294 1.067 0.00 0.00 +0.031 A ATOM 33 C LIG 1 6.581 1.649 0.052 0.00 0.00 +0.109 A ATOM 34 C LIG 1 6.309 0.774 -1.009 0.00 0.00 +0.034 A BRANCH 30 35 ATOM 35 N LIG 1 8.425 -2.160 0.023 0.00 0.00 +0.057 N ATOM 36 O LIG 1 7.701 -3.153 -0.130 0.00 0.00 -0.126 OA ATOM 37 O LIG 1 9.646 -2.188 0.232 0.00 0.00 -0.126 OA ENDBRANCH 30 35 ENDBRANCH 25 33 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 7