REMARK Name = BDB033593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.555 0.750 2.162 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.208 1.701 2.042 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.072 -0.235 1.312 0.00 0.00 +0.192 A ATOM 4 C LIG 1 0.997 -0.034 0.401 0.00 0.00 +0.106 A ATOM 5 C LIG 1 1.125 -1.256 -0.229 0.00 0.00 +0.173 A ATOM 6 C LIG 1 2.064 -1.543 -1.215 0.00 0.00 +0.055 A ATOM 7 C LIG 1 2.924 -0.495 -1.581 0.00 0.00 -0.019 A ATOM 8 C LIG 1 2.807 0.768 -0.961 0.00 0.00 +0.052 A ATOM 9 O LIG 1 0.193 -2.116 0.261 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 1.854 1.023 0.043 0.00 0.00 +0.135 A ATOM 11 N LIG 1 -0.568 -1.473 1.222 0.00 0.00 -0.060 NA BRANCH 10 12 ATOM 12 O LIG 1 1.679 2.220 0.683 0.00 0.00 -0.494 OA ATOM 13 C LIG 1 2.716 3.185 0.527 0.00 0.00 +0.277 C ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 3.973 -0.716 -2.649 0.00 0.00 +0.178 C BRANCH 14 15 ATOM 15 N LIG 1 5.321 -0.643 -2.101 0.00 0.00 -0.267 N ATOM 16 N LIG 1 6.022 0.509 -2.177 0.00 0.00 -0.179 NA ATOM 17 C LIG 1 7.188 0.207 -1.602 0.00 0.00 +0.134 A ATOM 18 C LIG 1 7.241 -1.129 -1.164 0.00 0.00 +0.041 A ATOM 19 C LIG 1 6.018 -1.657 -1.504 0.00 0.00 +0.108 A ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 S LIG 1 -1.966 0.631 3.046 0.00 0.00 +0.082 S ATOM 21 O LIG 1 -1.776 -0.453 3.988 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -2.256 1.967 3.528 0.00 0.00 -0.150 OA BRANCH 20 24 ATOM 23 C LIG 1 -4.138 -0.798 2.098 0.00 0.00 +0.154 A ATOM 24 C LIG 1 -3.218 0.224 1.882 0.00 0.00 +0.211 A ATOM 25 C LIG 1 -3.311 0.937 0.697 0.00 0.00 +0.246 A ATOM 26 N LIG 1 -4.233 0.666 -0.262 0.00 0.00 -0.207 NA ATOM 27 C LIG 1 -5.125 -0.339 -0.042 0.00 0.00 +0.151 A ATOM 28 C LIG 1 -5.112 -1.074 1.138 0.00 0.00 +0.080 A BRANCH 27 29 ATOM 29 C LIG 1 -6.192 -0.637 -1.086 0.00 0.00 +0.434 C ATOM 30 F LIG 1 -7.415 -0.145 -0.737 0.00 0.00 -0.164 F ATOM 31 F LIG 1 -6.378 -1.977 -1.275 0.00 0.00 -0.164 F ATOM 32 F LIG 1 -5.920 -0.127 -2.320 0.00 0.00 -0.164 F ENDBRANCH 27 29 BRANCH 23 34 ATOM 33 C LIG 1 -3.687 -2.800 3.159 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -4.208 -1.474 3.284 0.00 0.00 -0.493 OA ENDBRANCH 23 34 BRANCH 25 35 ATOM 35 O LIG 1 -2.433 1.973 0.464 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 -2.650 2.659 -0.766 0.00 0.00 +0.279 C ENDBRANCH 25 35 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 9