REMARK Name = BDB007602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.314 0.872 -1.679 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -0.537 1.654 -0.565 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.180 1.350 0.332 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.841 1.075 -2.765 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 2.522 -1.362 -0.443 0.00 0.00 +0.028 A ATOM 6 C LIG 1 1.671 -0.257 -0.605 0.00 0.00 +0.036 A ATOM 7 C LIG 1 0.586 -0.295 -1.493 0.00 0.00 +0.038 A ATOM 8 C LIG 1 0.339 -1.449 -2.238 0.00 0.00 +0.013 A ATOM 9 C LIG 1 1.146 -2.568 -2.059 0.00 0.00 +0.003 A ATOM 10 C LIG 1 2.214 -2.528 -1.155 0.00 0.00 +0.023 A BRANCH 5 11 ATOM 11 N LIG 1 3.541 -1.271 0.508 0.00 0.00 -0.341 N ATOM 12 H LIG 1 3.873 -0.311 0.606 0.00 0.00 +0.146 HD BRANCH 11 16 ATOM 13 N LIG 1 6.638 -0.278 0.821 0.00 0.00 -0.181 NA ATOM 14 C LIG 1 6.081 -0.790 2.108 0.00 0.00 +0.111 C ATOM 15 C LIG 1 5.339 -2.114 1.928 0.00 0.00 +0.039 C ATOM 16 C LIG 1 4.650 -2.234 0.564 0.00 0.00 +0.073 C ATOM 17 C LIG 1 5.642 -2.007 -0.589 0.00 0.00 +0.039 C ATOM 18 C LIG 1 6.950 -1.365 -0.134 0.00 0.00 +0.111 C BRANCH 13 20 ATOM 19 C LIG 1 7.762 1.797 -0.513 0.00 0.00 +0.215 C ATOM 20 S LIG 1 7.844 0.909 1.030 0.00 0.00 +0.029 S ATOM 21 O LIG 1 9.117 0.227 1.118 0.00 0.00 -0.158 OA ATOM 22 O LIG 1 7.394 1.805 2.074 0.00 0.00 -0.158 OA ENDBRANCH 13 20 ENDBRANCH 11 16 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 23 ATOM 23 C LIG 1 -1.443 2.789 -0.593 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 -2.849 2.462 -0.047 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -3.454 3.689 0.391 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -2.966 3.995 1.175 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -3.740 1.782 -1.119 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -5.045 1.228 -0.702 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -4.915 0.068 0.189 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -6.247 -0.494 0.644 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -7.419 0.283 0.577 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -8.633 -0.247 1.031 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -8.682 -1.531 1.574 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.521 -2.296 1.660 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.375 1.656 -0.047 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -6.309 -1.780 1.200 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.950 2.224 -0.123 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 9