REMARK Name = BDB033798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.346 -0.943 0.369 0.00 0.00 +0.223 A ATOM 2 N LIG 1 -1.577 -0.858 -0.161 0.00 0.00 -0.178 NA ATOM 3 C LIG 1 -2.516 -1.714 0.301 0.00 0.00 +0.238 A ATOM 4 C LIG 1 -2.271 -2.659 1.274 0.00 0.00 +0.120 A ATOM 5 CL LIG 1 -3.445 -3.752 1.877 0.00 0.00 -0.076 Cl ATOM 6 C LIG 1 -0.985 -2.668 1.750 0.00 0.00 +0.139 A ATOM 7 N LIG 1 -0.019 -1.827 1.323 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 0.575 -0.038 -0.148 0.00 0.00 -0.284 N ATOM 9 H LIG 1 0.132 0.495 -0.883 0.00 0.00 +0.155 HD BRANCH 8 13 ATOM 10 C LIG 1 4.614 0.933 0.569 0.00 0.00 +0.105 A ATOM 11 C LIG 1 3.892 1.588 -0.428 0.00 0.00 +0.030 A ATOM 12 C LIG 1 2.554 1.244 -0.644 0.00 0.00 +0.025 A ATOM 13 C LIG 1 1.920 0.242 0.114 0.00 0.00 +0.034 A ATOM 14 C LIG 1 2.677 -0.410 1.096 0.00 0.00 +0.025 A ATOM 15 C LIG 1 4.017 -0.075 1.325 0.00 0.00 +0.030 A BRANCH 10 16 ATOM 16 S LIG 1 6.313 1.365 0.846 0.00 0.00 +0.058 S ATOM 17 O LIG 1 6.915 0.343 1.673 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 6.882 1.756 -0.424 0.00 0.00 -0.153 OA BRANCH 16 20 ATOM 19 C LIG 1 5.503 2.741 3.044 0.00 0.00 +0.127 C ATOM 20 N LIG 1 6.183 2.763 1.758 0.00 0.00 -0.193 NA ATOM 21 H LIG 1 6.231 3.629 1.226 0.00 0.00 +0.148 HD ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 22 ATOM 22 O LIG 1 -3.795 -1.641 -0.213 0.00 0.00 -0.469 OA BRANCH 22 23 ATOM 23 C LIG 1 -3.988 -0.686 -1.251 0.00 0.00 +0.204 C ATOM 24 C LIG 1 -5.487 -0.452 -1.500 0.00 0.00 +0.155 C ATOM 25 C LIG 1 -5.481 0.262 -2.846 0.00 0.00 +0.035 C ATOM 26 C LIG 1 -4.368 -0.428 -3.641 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -3.500 -1.167 -2.619 0.00 0.00 +0.047 C BRANCH 24 28 ATOM 28 O LIG 1 -6.200 -1.683 -1.630 0.00 0.00 -0.388 OA ATOM 29 H LIG 1 -7.141 -1.465 -1.742 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 7