REMARK Name = BDB033220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.260 -2.380 -1.351 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -3.170 -1.812 -2.013 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -2.938 -2.035 -3.322 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -3.772 -2.865 -3.957 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -4.808 -3.504 -3.413 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -5.038 -3.231 -2.111 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.264 -0.972 -1.316 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.112 -0.388 -1.961 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.370 -0.474 -0.613 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -0.328 0.821 0.201 0.00 0.00 +0.025 C ATOM 11 C LIG 1 0.763 1.751 -0.341 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.088 1.113 -0.455 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 2.013 -0.120 -1.250 0.00 0.00 +0.085 C ATOM 14 C LIG 1 1.011 -1.124 -0.692 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.484 -1.451 -0.205 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 2.757 0.973 0.857 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.121 0.229 0.875 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.029 0.756 -0.101 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 5.969 1.688 0.427 0.00 0.00 +0.180 C ATOM 20 C LIG 1 6.944 0.971 1.388 0.00 0.00 +0.103 C ATOM 21 C LIG 1 6.208 -0.073 2.239 0.00 0.00 +0.025 C ATOM 22 C LIG 1 4.716 0.211 2.292 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 7.997 0.309 0.569 0.00 0.00 -0.174 NA ATOM 24 H LIG 1 7.633 -0.466 0.011 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 9.432 -0.122 1.309 0.00 0.00 +0.097 S ATOM 26 O LIG 1 10.271 -0.727 0.300 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 9.120 -0.812 2.536 0.00 0.00 -0.141 OA BRANCH 25 28 ATOM 28 N LIG 1 10.051 1.407 1.692 0.00 0.00 -0.173 NA ATOM 29 C LIG 1 11.197 1.351 2.627 0.00 0.00 +0.132 C ATOM 30 C LIG 1 10.353 2.258 0.518 0.00 0.00 +0.132 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -4.460 -2.076 -0.028 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -6.824 -1.592 0.302 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -5.675 -2.367 0.535 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -5.721 -3.417 1.455 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -6.928 -3.715 2.096 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -8.075 -2.962 1.822 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -9.231 -3.258 2.440 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -8.038 -1.904 0.926 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.434 0.802 -0.184 0.00 0.00 -0.290 N ATOM 40 C LIG 1 -6.812 -0.462 -0.640 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -7.164 -0.722 -1.787 0.00 0.00 -0.270 OA BRANCH 39 43 ATOM 42 C LIG 1 -7.754 2.253 -1.733 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -6.384 1.935 -1.131 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -5.322 1.742 -2.208 0.00 0.00 +0.028 C ENDBRANCH 39 43 BRANCH 39 45 ATOM 45 C LIG 1 -5.937 1.067 1.181 0.00 0.00 +0.180 C BRANCH 45 46 ATOM 46 C LIG 1 -4.419 1.199 1.281 0.00 0.00 +0.358 C ATOM 47 F LIG 1 -4.032 2.425 0.841 0.00 0.00 -0.208 F ATOM 48 F LIG 1 -4.047 1.124 2.589 0.00 0.00 -0.208 F ENDBRANCH 45 46 ENDBRANCH 39 45 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 12