REMARK Name = BDB016033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.567 -0.350 -0.518 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.266 -0.271 -0.854 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -0.486 -1.386 -0.758 0.00 0.00 +0.131 A ATOM 4 C LIG 1 0.038 -2.593 -0.296 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.383 -2.564 0.022 0.00 0.00 +0.125 A ATOM 6 N LIG 1 2.166 -1.473 -0.083 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.549 2.035 -0.415 0.00 0.00 -0.014 A ATOM 8 C LIG 1 3.758 0.878 -0.309 0.00 0.00 +0.020 A ATOM 9 C LIG 1 2.385 0.875 -0.635 0.00 0.00 +0.020 A ATOM 10 C LIG 1 1.828 2.088 -1.079 0.00 0.00 +0.011 A ATOM 11 C LIG 1 2.600 3.246 -1.194 0.00 0.00 +0.001 A ATOM 12 C LIG 1 3.954 3.218 -0.864 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 8.898 0.900 1.700 0.00 0.00 +0.172 C ATOM 14 N LIG 1 7.875 1.498 0.878 0.00 0.00 -0.274 N ATOM 15 N LIG 1 8.205 2.482 0.023 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 7.041 2.795 -0.554 0.00 0.00 +0.142 A ATOM 17 C LIG 1 5.962 2.013 -0.076 0.00 0.00 +0.020 A ATOM 18 C LIG 1 6.547 1.182 0.859 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 -0.744 -3.802 -0.127 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -0.323 -5.073 -0.466 0.00 0.00 +0.116 A ATOM 21 N LIG 1 -1.356 -5.911 -0.155 0.00 0.00 -0.274 N ATOM 22 C LIG 1 -1.398 -7.343 -0.329 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -2.423 -5.276 0.361 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 -2.046 -3.995 0.388 0.00 0.00 +0.143 A ENDBRANCH 4 19 BRANCH 3 25 ATOM 25 N LIG 1 -1.858 -1.287 -1.113 0.00 0.00 -0.326 N ATOM 26 H LIG 1 -2.079 -2.073 -1.725 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -2.428 -0.068 -1.607 0.00 0.00 +0.072 C ATOM 28 C LIG 1 -2.619 1.008 -0.513 0.00 0.00 +0.027 C ATOM 29 C LIG 1 -4.005 1.303 -1.145 0.00 0.00 +0.008 C ATOM 30 C LIG 1 -3.971 -0.149 -1.690 0.00 0.00 +0.027 C BRANCH 29 31 ATOM 31 C LIG 1 -5.142 1.628 -0.188 0.00 0.00 +0.109 C BRANCH 31 32 ATOM 32 N LIG 1 -4.942 2.958 0.397 0.00 0.00 -0.195 NA ATOM 33 H LIG 1 -4.062 3.134 0.882 0.00 0.00 +0.148 HD BRANCH 32 34 ATOM 34 S LIG 1 -6.247 3.773 1.060 0.00 0.00 +0.027 S ATOM 35 O LIG 1 -5.714 5.001 1.605 0.00 0.00 -0.158 OA ATOM 36 O LIG 1 -7.323 3.767 0.096 0.00 0.00 -0.158 OA ATOM 37 C LIG 1 -6.702 2.721 2.424 0.00 0.00 +0.214 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 8