REMARK Name = BDB031361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.273 -1.358 -0.386 0.00 0.00 +0.003 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.478 -0.306 0.712 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 0.509 -0.377 1.877 0.00 0.00 +0.104 C BRANCH 3 5 ATOM 4 C LIG 1 2.868 -1.017 1.462 0.00 0.00 +0.244 C ATOM 5 N LIG 1 1.866 -0.070 1.468 0.00 0.00 -0.311 N ATOM 6 H LIG 1 2.044 0.843 1.071 0.00 0.00 +0.149 HD ATOM 7 O LIG 1 2.705 -2.190 1.775 0.00 0.00 -0.270 OA BRANCH 4 13 ATOM 8 C LIG 1 8.255 -0.898 -0.958 0.00 0.00 +0.115 A ATOM 9 N LIG 1 8.020 0.326 -0.332 0.00 0.00 -0.296 N ATOM 10 C LIG 1 6.746 0.251 0.227 0.00 0.00 +0.074 A ATOM 11 C LIG 1 6.288 -1.020 -0.106 0.00 0.00 +0.090 A ATOM 12 C LIG 1 5.016 -1.441 0.307 0.00 0.00 +0.043 A ATOM 13 C LIG 1 4.208 -0.548 1.023 0.00 0.00 +0.039 A ATOM 14 C LIG 1 4.670 0.737 1.333 0.00 0.00 +0.015 A ATOM 15 C LIG 1 5.942 1.164 0.932 0.00 0.00 +0.029 A ATOM 16 N LIG 1 7.216 -1.701 -0.839 0.00 0.00 -0.232 NA BRANCH 9 17 ATOM 17 C LIG 1 8.903 1.436 -0.238 0.00 0.00 +0.050 A ATOM 18 C LIG 1 9.583 1.887 -1.380 0.00 0.00 +0.054 A ATOM 19 C LIG 1 10.437 2.951 -1.206 0.00 0.00 +0.069 A ATOM 20 C LIG 1 10.628 3.564 0.031 0.00 0.00 +0.067 A ATOM 21 N LIG 1 11.552 4.589 -0.138 0.00 0.00 -0.306 N ATOM 22 H LIG 1 11.908 5.217 0.565 0.00 0.00 +0.170 HD ATOM 23 C LIG 1 11.941 4.629 -1.485 0.00 0.00 +0.325 A ATOM 24 O LIG 1 12.738 5.398 -1.990 0.00 0.00 -0.247 OA ATOM 25 C LIG 1 9.964 3.156 1.161 0.00 0.00 +0.030 A ATOM 26 N LIG 1 11.233 3.609 -2.139 0.00 0.00 -0.306 N ATOM 27 H LIG 1 11.325 3.409 -3.121 0.00 0.00 +0.170 HD ATOM 28 C LIG 1 9.085 2.074 1.019 0.00 0.00 +0.028 A ENDBRANCH 9 17 BRANCH 8 30 ATOM 29 C LIG 1 10.607 -1.646 -0.518 0.00 0.00 +0.012 C ATOM 30 C LIG 1 9.549 -1.341 -1.569 0.00 0.00 +0.071 C ENDBRANCH 8 30 ENDBRANCH 4 13 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -0.354 -2.822 0.062 0.00 0.00 +0.019 C BRANCH 31 32 ATOM 32 C LIG 1 -1.633 -3.199 0.804 0.00 0.00 +0.104 C BRANCH 32 33 ATOM 33 N LIG 1 -2.811 -3.015 -0.019 0.00 0.00 -0.315 N ATOM 34 H LIG 1 -2.794 -3.408 -0.952 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -4.027 -2.675 0.530 0.00 0.00 +0.215 C ATOM 36 O LIG 1 -4.189 -2.404 1.717 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 -5.174 -2.658 -0.453 0.00 0.00 +0.130 C BRANCH 37 38 ATOM 38 C LIG 1 -5.099 -1.446 -1.380 0.00 0.00 +0.183 C ATOM 39 C LIG 1 -6.121 -1.486 -2.466 0.00 0.00 +0.163 A ATOM 40 N LIG 1 -7.473 -1.237 -2.279 0.00 0.00 -0.275 N ATOM 41 C LIG 1 -8.028 -1.496 -3.530 0.00 0.00 +0.135 A ATOM 42 N LIG 1 -7.083 -1.878 -4.365 0.00 0.00 -0.134 NA ATOM 43 C LIG 1 -9.442 -1.301 -3.931 0.00 0.00 +0.088 C ATOM 44 C LIG 1 -8.051 -0.882 -1.054 0.00 0.00 +0.097 A ATOM 45 S LIG 1 -9.664 -1.278 -0.745 0.00 0.00 -0.075 S ATOM 46 C LIG 1 -9.543 -0.812 0.887 0.00 0.00 -0.008 A ATOM 47 C LIG 1 -8.278 -0.336 1.200 0.00 0.00 -0.029 A ATOM 48 C LIG 1 -7.865 0.059 2.588 0.00 0.00 +0.045 C ATOM 49 C LIG 1 -10.723 -0.977 1.790 0.00 0.00 +0.052 C ATOM 50 C LIG 1 -7.420 -0.278 0.020 0.00 0.00 +0.035 A ATOM 51 C LIG 1 -6.087 0.333 -0.044 0.00 0.00 +0.076 C ATOM 52 N LIG 1 -5.894 -1.871 -3.703 0.00 0.00 -0.132 NA ATOM 53 N LIG 1 -5.088 -0.175 -0.667 0.00 0.00 -0.271 NA BRANCH 51 54 ATOM 54 C LIG 1 -5.877 1.653 0.620 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -6.852 2.658 0.566 0.00 0.00 +0.011 A ATOM 56 C LIG 1 -6.618 3.891 1.181 0.00 0.00 +0.020 A ATOM 57 C LIG 1 -5.407 4.122 1.835 0.00 0.00 +0.041 A ATOM 58 CL LIG 1 -5.119 5.642 2.585 0.00 0.00 -0.084 Cl ATOM 59 C LIG 1 -4.425 3.133 1.879 0.00 0.00 +0.020 A ATOM 60 C LIG 1 -4.657 1.899 1.267 0.00 0.00 +0.011 A ENDBRANCH 51 54 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 12