REMARK Name = BDB029993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.089 1.415 0.055 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 1.444 2.252 0.547 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.515 0.955 0.016 0.00 0.00 +0.262 C ATOM 4 N LIG 1 2.264 0.556 -0.421 0.00 0.00 -0.228 N ATOM 5 H LIG 1 2.048 -0.435 -0.562 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 3.691 2.062 0.521 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 7.037 -0.446 0.131 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.928 0.410 0.250 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.643 -0.002 -0.138 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.473 -1.287 -0.649 0.00 0.00 +0.154 A ATOM 11 F LIG 1 3.255 -1.714 -1.024 0.00 0.00 -0.203 F ATOM 12 C LIG 1 5.564 -2.146 -0.773 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 5.355 -3.734 -1.408 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.841 -1.732 -0.387 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 11.861 -0.114 1.262 0.00 0.00 +0.150 C ATOM 16 N LIG 1 10.469 0.179 1.041 0.00 0.00 -0.339 N ATOM 17 C LIG 1 9.523 -0.699 0.587 0.00 0.00 +0.115 A ATOM 18 C LIG 1 8.350 0.027 0.543 0.00 0.00 +0.089 A ATOM 19 N LIG 1 8.580 1.319 0.959 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 9.860 1.379 1.251 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -0.004 0.585 1.063 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.268 1.020 2.415 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.053 -0.817 0.703 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.576 1.277 0.554 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -1.845 1.272 -0.960 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -3.108 2.102 -1.294 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -4.358 1.274 -1.610 0.00 0.00 +0.076 C ATOM 28 C LIG 1 -4.110 0.268 -2.746 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -2.650 -0.167 -2.883 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -1.909 -0.145 -1.553 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 N LIG 1 -4.859 0.608 -0.418 0.00 0.00 -0.278 N ATOM 32 H LIG 1 -4.253 0.027 0.142 0.00 0.00 +0.152 HD ATOM 33 C LIG 1 -6.182 0.323 -0.245 0.00 0.00 +0.401 C ATOM 34 O LIG 1 -7.088 0.728 -0.953 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 -6.303 -0.493 0.826 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.606 -0.974 1.246 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -7.319 -1.849 2.476 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -8.252 -1.847 0.165 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -8.517 0.183 1.671 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9