REMARK Name = BDB029917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.147 1.124 0.728 0.00 0.00 +0.045 S ATOM 2 O LIG 1 0.800 -0.176 0.192 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 1.692 2.171 -0.106 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 2.269 0.861 1.990 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 2.857 1.705 2.104 0.00 0.00 +0.171 HD BRANCH 4 6 ATOM 6 N LIG 1 3.170 -0.360 1.758 0.00 0.00 -0.228 N ATOM 7 H LIG 1 2.715 -1.149 1.290 0.00 0.00 +0.171 HD ATOM 8 C LIG 1 4.509 -0.082 1.545 0.00 0.00 +0.262 C ATOM 9 O LIG 1 4.981 1.024 1.805 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 5.360 -1.161 0.976 0.00 0.00 +0.075 A ATOM 11 C LIG 1 4.849 -2.400 0.597 0.00 0.00 +0.154 A ATOM 12 F LIG 1 3.540 -2.667 0.736 0.00 0.00 -0.203 F ATOM 13 C LIG 1 5.691 -3.375 0.061 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 5.059 -4.909 -0.406 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 7.054 -3.123 -0.105 0.00 0.00 +0.033 A ATOM 16 C LIG 1 7.590 -1.884 0.266 0.00 0.00 +0.004 A ATOM 17 C LIG 1 6.733 -0.911 0.809 0.00 0.00 +0.026 A BRANCH 16 18 ATOM 18 C LIG 1 9.003 -1.580 0.109 0.00 0.00 +0.089 A ATOM 19 N LIG 1 9.599 -0.480 0.684 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 10.860 -0.526 0.318 0.00 0.00 +0.199 A ATOM 21 N LIG 1 11.105 -1.609 -0.471 0.00 0.00 -0.339 N ATOM 22 C LIG 1 12.374 -1.964 -1.053 0.00 0.00 +0.150 C ATOM 23 C LIG 1 9.931 -2.296 -0.618 0.00 0.00 +0.115 A ENDBRANCH 16 18 ENDBRANCH 8 10 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 -0.237 1.772 1.659 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -2.833 3.499 0.061 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -1.337 3.235 -0.230 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -1.415 2.022 0.734 0.00 0.00 +0.015 C ATOM 28 C LIG 1 -2.636 2.720 1.385 0.00 0.00 +0.027 C BRANCH 25 31 ATOM 29 N LIG 1 -5.852 2.259 -1.721 0.00 0.00 -0.284 N ATOM 30 C LIG 1 -5.113 2.900 -0.740 0.00 0.00 +0.302 C ATOM 31 N LIG 1 -3.749 2.848 -0.903 0.00 0.00 -0.296 N ATOM 32 H LIG 1 -3.409 2.063 -1.438 0.00 0.00 +0.151 HD ATOM 33 O LIG 1 -5.623 3.476 0.218 0.00 0.00 -0.253 OA ATOM 34 C LIG 1 -5.292 1.617 -2.902 0.00 0.00 +0.134 C BRANCH 29 35 ATOM 35 C LIG 1 -7.277 2.053 -1.474 0.00 0.00 +0.144 C BRANCH 35 39 ATOM 36 C LIG 1 -8.071 -1.964 -0.065 0.00 0.00 +0.120 A ATOM 37 C LIG 1 -7.529 -1.009 0.795 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -7.280 0.289 0.337 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -7.571 0.653 -0.986 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -8.114 -0.310 -1.845 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -8.362 -1.606 -1.384 0.00 0.00 +0.046 A BRANCH 36 43 ATOM 42 C LIG 1 -8.094 -3.671 1.588 0.00 0.00 +0.277 C ATOM 43 O LIG 1 -8.360 -3.263 0.252 0.00 0.00 -0.495 OA ENDBRANCH 36 43 ENDBRANCH 35 39 ENDBRANCH 29 35 ENDBRANCH 25 31 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 10