REMARK Name = BDB029753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.186 1.535 -0.159 0.00 0.00 +0.262 C ATOM 2 N LIG 1 -0.628 2.508 -0.721 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -0.288 3.018 -1.538 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.248 0.631 0.550 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.879 0.655 -0.130 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.495 0.648 0.115 0.00 0.00 +0.026 A ATOM 7 C LIG 1 1.643 1.605 -0.463 0.00 0.00 +0.075 A ATOM 8 C LIG 1 2.194 2.577 -1.296 0.00 0.00 +0.154 A ATOM 9 F LIG 1 1.408 3.503 -1.871 0.00 0.00 -0.203 F ATOM 10 C LIG 1 3.565 2.596 -1.547 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 4.245 3.801 -2.575 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.407 1.644 -0.969 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 7.714 -2.152 1.322 0.00 0.00 +0.150 C ATOM 14 N LIG 1 6.401 -1.591 1.129 0.00 0.00 -0.339 N ATOM 15 C LIG 1 6.084 -0.507 0.359 0.00 0.00 +0.115 A ATOM 16 C LIG 1 4.719 -0.358 0.492 0.00 0.00 +0.089 A ATOM 17 N LIG 1 4.217 -1.332 1.327 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 5.250 -2.056 1.692 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -2.113 2.237 -0.717 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -2.722 2.998 -0.402 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.736 1.403 -2.049 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.687 1.359 -3.049 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -4.017 2.007 -2.344 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.986 -0.247 -1.402 0.00 0.00 +0.191 C BRANCH 24 25 ATOM 25 C LIG 1 -4.193 -0.403 -0.472 0.00 0.00 +0.025 C ATOM 26 C LIG 1 -4.020 0.346 0.864 0.00 0.00 +0.086 C ATOM 27 N LIG 1 -4.911 -0.093 1.946 0.00 0.00 -0.316 NA ATOM 28 H LIG 1 -4.385 -0.702 2.575 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 -6.076 -0.819 1.452 0.00 0.00 +0.081 C ATOM 30 C LIG 1 -5.664 -2.094 0.717 0.00 0.00 +0.015 C ATOM 31 C LIG 1 -4.454 -1.891 -0.199 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6