REMARK Name = BDB029848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.415 -1.047 0.493 0.00 0.00 +0.262 C ATOM 2 N LIG 1 1.072 -0.760 0.328 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.725 0.202 0.381 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 2.794 -2.185 0.765 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 5.732 0.775 0.257 0.00 0.00 +0.004 A ATOM 6 C LIG 1 4.760 -0.231 0.395 0.00 0.00 +0.026 A ATOM 7 C LIG 1 3.389 0.066 0.339 0.00 0.00 +0.075 A ATOM 8 C LIG 1 2.992 1.388 0.146 0.00 0.00 +0.154 A ATOM 9 F LIG 1 1.688 1.705 0.099 0.00 0.00 -0.203 F ATOM 10 C LIG 1 3.946 2.395 0.008 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 3.457 4.031 -0.230 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 5.308 2.096 0.062 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 10.698 0.893 0.376 0.00 0.00 +0.150 C ATOM 14 N LIG 1 9.321 0.469 0.371 0.00 0.00 -0.339 N ATOM 15 C LIG 1 8.221 1.277 0.284 0.00 0.00 +0.115 A ATOM 16 C LIG 1 7.141 0.418 0.317 0.00 0.00 +0.089 A ATOM 17 N LIG 1 7.577 -0.884 0.423 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 8.888 -0.821 0.453 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 0.098 -1.842 0.804 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 0.627 -2.689 1.076 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -0.903 -1.355 2.090 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.075 0.080 1.992 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.384 -1.973 3.288 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.446 -2.151 1.669 0.00 0.00 +0.191 C BRANCH 24 25 ATOM 25 C LIG 1 -2.919 -1.890 0.245 0.00 0.00 +0.029 C ATOM 26 C LIG 1 -3.182 -0.419 -0.091 0.00 0.00 +0.114 C ATOM 27 N LIG 1 -4.123 -0.491 -1.225 0.00 0.00 -0.181 NA ATOM 28 C LIG 1 -4.758 -1.818 -1.290 0.00 0.00 +0.109 C ATOM 29 C LIG 1 -4.282 -2.525 -0.027 0.00 0.00 +0.023 C BRANCH 27 30 ATOM 30 S LIG 1 -4.987 0.887 -1.679 0.00 0.00 +0.035 S ATOM 31 O LIG 1 -4.021 1.967 -1.727 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 -5.728 0.527 -2.872 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 -6.138 1.240 -0.348 0.00 0.00 +0.148 C ATOM 34 C LIG 1 -7.116 2.408 -0.625 0.00 0.00 +0.028 C ATOM 35 C LIG 1 -8.178 1.597 0.146 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -7.385 0.332 -0.241 0.00 0.00 +0.028 C ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 8