REMARK Name = BDB029812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.367 0.606 0.278 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.553 0.023 1.233 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.505 -0.995 1.335 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 1.189 1.766 -0.093 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.385 -0.334 -1.815 0.00 0.00 +0.006 A ATOM 6 C LIG 1 3.331 0.387 -1.229 0.00 0.00 +0.026 A ATOM 7 C LIG 1 2.463 -0.215 -0.300 0.00 0.00 +0.075 A ATOM 8 C LIG 1 2.659 -1.552 0.040 0.00 0.00 +0.154 A ATOM 9 F LIG 1 1.843 -2.156 0.919 0.00 0.00 -0.203 F ATOM 10 C LIG 1 3.703 -2.277 -0.534 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 3.950 -3.929 -0.113 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.563 -1.676 -1.456 0.00 0.00 +0.033 A BRANCH 5 17 ATOM 13 C LIG 1 7.808 0.783 -5.232 0.00 0.00 +0.174 C ATOM 14 N LIG 1 6.754 0.797 -4.254 0.00 0.00 -0.254 N ATOM 15 N LIG 1 6.141 1.949 -3.943 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 5.219 1.672 -3.032 0.00 0.00 -0.130 NA ATOM 17 C LIG 1 5.262 0.326 -2.768 0.00 0.00 +0.113 A ATOM 18 C LIG 1 6.243 -0.249 -3.546 0.00 0.00 +0.138 A ENDBRANCH 5 17 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -0.755 0.766 1.532 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -0.747 1.686 1.059 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.151 -0.100 1.053 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.843 -1.507 1.203 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -2.570 0.461 -0.211 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.292 0.402 2.341 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -4.634 -0.343 2.271 0.00 0.00 +0.016 C ATOM 26 C LIG 1 -5.436 0.033 1.012 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -6.929 -0.139 1.250 0.00 0.00 +0.160 C ATOM 28 O LIG 1 -7.420 0.713 2.284 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 -6.490 1.016 3.321 0.00 0.00 +0.160 C ATOM 30 C LIG 1 -5.469 -0.091 3.541 0.00 0.00 +0.033 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6