REMARK Name = BDB059891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.202 -0.828 0.641 0.00 0.00 +0.247 C ATOM 2 N LIG 1 3.557 -0.028 -0.301 0.00 0.00 -0.296 N ATOM 3 C LIG 1 2.141 -0.312 -0.552 0.00 0.00 +0.130 C ATOM 4 C LIG 1 1.518 0.571 -1.659 0.00 0.00 +0.090 C ATOM 5 C LIG 1 2.545 0.794 -2.779 0.00 0.00 +0.025 C ATOM 6 C LIG 1 3.844 1.425 -2.263 0.00 0.00 +0.021 C ATOM 7 C LIG 1 4.038 1.273 -0.756 0.00 0.00 +0.108 C ATOM 8 O LIG 1 3.625 -1.695 1.294 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 8.410 -0.398 1.341 0.00 0.00 +0.034 A ATOM 10 C LIG 1 7.497 -0.386 2.406 0.00 0.00 +0.024 A ATOM 11 C LIG 1 6.125 -0.520 2.173 0.00 0.00 +0.015 A ATOM 12 C LIG 1 5.654 -0.655 0.866 0.00 0.00 +0.037 A ATOM 13 C LIG 1 6.557 -0.702 -0.200 0.00 0.00 +0.015 A ATOM 14 C LIG 1 7.929 -0.563 0.039 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 10.841 -0.200 0.789 0.00 0.00 +0.241 C ATOM 16 N LIG 1 9.776 -0.254 1.665 0.00 0.00 -0.282 N ATOM 17 H LIG 1 9.983 -0.175 2.651 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 10.799 -0.246 -0.433 0.00 0.00 -0.271 OA BRANCH 15 20 ATOM 19 C LIG 1 13.292 0.026 0.827 0.00 0.00 +0.013 C ATOM 20 C LIG 1 12.142 -0.061 1.508 0.00 0.00 +0.060 C ENDBRANCH 15 20 ENDBRANCH 9 16 ENDBRANCH 1 12 BRANCH 4 21 ATOM 21 N LIG 1 0.323 -0.040 -2.235 0.00 0.00 -0.319 N ATOM 22 H LIG 1 0.511 -0.890 -2.762 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -0.837 -0.136 -1.540 0.00 0.00 +0.159 A ATOM 24 S LIG 1 -1.408 1.031 -0.406 0.00 0.00 -0.056 S ATOM 25 C LIG 1 -2.811 0.088 -0.129 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -2.757 -1.043 -0.916 0.00 0.00 +0.125 A ATOM 27 N LIG 1 -1.640 -1.158 -1.719 0.00 0.00 -0.233 NA BRANCH 25 28 ATOM 28 C LIG 1 -3.864 0.511 0.840 0.00 0.00 +0.125 C BRANCH 28 29 ATOM 29 N LIG 1 -4.711 1.597 0.336 0.00 0.00 -0.304 NA ATOM 30 H LIG 1 -4.107 2.361 0.037 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -5.561 1.206 -0.803 0.00 0.00 +0.178 C BRANCH 31 32 ATOM 32 C LIG 1 -6.541 0.116 -0.503 0.00 0.00 +0.210 A ATOM 33 O LIG 1 -7.780 0.499 -0.066 0.00 0.00 -0.443 OA ATOM 34 C LIG 1 -8.450 -0.680 0.133 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -7.585 -1.700 -0.197 0.00 0.00 +0.156 A ATOM 36 N LIG 1 -6.378 -1.190 -0.600 0.00 0.00 -0.220 NA BRANCH 34 37 ATOM 37 C LIG 1 -9.864 -0.590 0.629 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -10.479 -1.992 0.792 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -10.717 0.206 -0.375 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -9.890 0.119 1.995 0.00 0.00 +0.019 C ENDBRANCH 34 37 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 10