REMARK Name = BDB031363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.853 1.784 -2.278 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.130 1.434 -1.684 0.00 0.00 -0.309 N ATOM 3 H LIG 1 3.717 0.790 -2.204 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 3.729 2.238 -0.737 0.00 0.00 +0.244 C ATOM 5 O LIG 1 3.207 3.238 -0.262 0.00 0.00 -0.270 OA BRANCH 4 6 ATOM 6 C LIG 1 5.103 1.846 -0.326 0.00 0.00 +0.039 A ATOM 7 C LIG 1 5.506 0.506 -0.320 0.00 0.00 +0.043 A ATOM 8 C LIG 1 6.820 0.198 0.063 0.00 0.00 +0.091 A ATOM 9 N LIG 1 7.420 -1.024 0.099 0.00 0.00 -0.227 NA ATOM 10 C LIG 1 8.658 -0.821 0.509 0.00 0.00 +0.147 A ATOM 11 N LIG 1 8.896 0.541 0.724 0.00 0.00 -0.292 N ATOM 12 C LIG 1 7.698 1.204 0.452 0.00 0.00 +0.074 A ATOM 13 C LIG 1 7.310 2.555 0.434 0.00 0.00 +0.029 A ATOM 14 C LIG 1 5.995 2.852 0.057 0.00 0.00 +0.015 A BRANCH 11 15 ATOM 15 C LIG 1 10.127 1.155 1.110 0.00 0.00 +0.051 A ATOM 16 C LIG 1 11.343 0.679 0.586 0.00 0.00 +0.054 A ATOM 17 C LIG 1 12.489 1.322 0.993 0.00 0.00 +0.069 A ATOM 18 C LIG 1 12.468 2.397 1.877 0.00 0.00 +0.067 A ATOM 19 N LIG 1 13.779 2.813 2.077 0.00 0.00 -0.306 N ATOM 20 H LIG 1 14.102 3.563 2.666 0.00 0.00 +0.170 HD ATOM 21 C LIG 1 14.632 1.998 1.318 0.00 0.00 +0.325 A ATOM 22 O LIG 1 15.844 2.074 1.258 0.00 0.00 -0.247 OA ATOM 23 C LIG 1 11.300 2.882 2.412 0.00 0.00 +0.030 A ATOM 24 N LIG 1 13.814 1.077 0.646 0.00 0.00 -0.306 N ATOM 25 H LIG 1 14.166 0.358 0.032 0.00 0.00 +0.170 HD ATOM 26 C LIG 1 10.114 2.244 2.023 0.00 0.00 +0.028 A ENDBRANCH 11 15 BRANCH 10 27 ATOM 27 C LIG 1 9.597 -1.923 0.774 0.00 0.00 +0.028 A ATOM 28 C LIG 1 10.009 -2.812 -0.253 0.00 0.00 +0.011 A ATOM 29 C LIG 1 10.915 -3.834 0.108 0.00 0.00 +0.072 A ATOM 30 C LIG 1 11.357 -4.718 -0.868 0.00 0.00 +0.028 A ATOM 31 C LIG 1 10.931 -4.630 -2.194 0.00 0.00 +0.002 A ATOM 32 C LIG 1 10.040 -3.634 -2.563 0.00 0.00 +0.001 A ATOM 33 N LIG 1 11.379 -3.989 1.358 0.00 0.00 -0.255 NA ATOM 34 C LIG 1 10.949 -3.141 2.313 0.00 0.00 +0.112 A ATOM 35 C LIG 1 9.584 -2.731 -1.603 0.00 0.00 +0.011 A ATOM 36 C LIG 1 10.067 -2.108 2.078 0.00 0.00 +0.032 A ENDBRANCH 10 27 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 37 ATOM 37 C LIG 1 0.983 0.548 -2.511 0.00 0.00 +0.178 C BRANCH 37 38 ATOM 38 O LIG 1 -0.143 0.824 -3.342 0.00 0.00 -0.376 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.226 1.494 -2.697 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 C LIG 1 -2.027 0.561 -1.786 0.00 0.00 +0.188 C BRANCH 40 41 ATOM 41 O LIG 1 -3.271 1.119 -1.368 0.00 0.00 -0.376 OA BRANCH 41 42 ATOM 42 C LIG 1 -3.145 2.179 -0.413 0.00 0.00 +0.178 C BRANCH 42 43 ATOM 43 C LIG 1 -4.543 2.512 0.108 0.00 0.00 +0.132 C BRANCH 43 45 ATOM 44 C LIG 1 -6.441 1.393 1.209 0.00 0.00 +0.216 C ATOM 45 N LIG 1 -5.127 1.380 0.805 0.00 0.00 -0.313 N ATOM 46 H LIG 1 -4.652 0.487 0.704 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -7.151 2.395 1.170 0.00 0.00 -0.276 OA BRANCH 44 48 ATOM 48 C LIG 1 -6.949 0.071 1.742 0.00 0.00 +0.130 C BRANCH 48 56 ATOM 49 C LIG 1 -13.045 -0.232 2.989 0.00 0.00 +0.052 C ATOM 50 C LIG 1 -11.809 -0.650 2.257 0.00 0.00 -0.008 A ATOM 51 C LIG 1 -11.143 0.015 1.237 0.00 0.00 -0.029 A ATOM 52 C LIG 1 -11.558 1.361 0.718 0.00 0.00 +0.045 C ATOM 53 C LIG 1 -9.999 -0.750 0.754 0.00 0.00 +0.035 A ATOM 54 C LIG 1 -9.177 -0.422 -0.419 0.00 0.00 +0.076 C ATOM 55 N LIG 1 -7.901 -0.545 -0.470 0.00 0.00 -0.271 NA ATOM 56 C LIG 1 -7.057 -0.977 0.637 0.00 0.00 +0.183 C ATOM 57 C LIG 1 -7.415 -2.333 1.140 0.00 0.00 +0.163 A ATOM 58 N LIG 1 -8.682 -2.706 1.558 0.00 0.00 -0.275 N ATOM 59 C LIG 1 -8.508 -4.016 2.001 0.00 0.00 +0.135 A ATOM 60 C LIG 1 -9.568 -4.943 2.462 0.00 0.00 +0.088 C ATOM 61 N LIG 1 -7.242 -4.364 1.874 0.00 0.00 -0.134 NA ATOM 62 N LIG 1 -6.561 -3.316 1.337 0.00 0.00 -0.132 NA ATOM 63 C LIG 1 -9.798 -1.861 1.557 0.00 0.00 +0.097 A ATOM 64 S LIG 1 -11.035 -2.105 2.682 0.00 0.00 -0.075 S BRANCH 54 65 ATOM 65 C LIG 1 -9.864 0.054 -1.653 0.00 0.00 +0.001 A ATOM 66 C LIG 1 -11.026 -0.578 -2.120 0.00 0.00 +0.011 A ATOM 67 C LIG 1 -11.646 -0.117 -3.283 0.00 0.00 +0.020 A ATOM 68 C LIG 1 -11.100 0.965 -3.977 0.00 0.00 +0.041 A ATOM 69 CL LIG 1 -11.875 1.538 -5.402 0.00 0.00 -0.084 Cl ATOM 70 C LIG 1 -9.936 1.586 -3.526 0.00 0.00 +0.020 A ATOM 71 C LIG 1 -9.312 1.127 -2.364 0.00 0.00 +0.011 A ENDBRANCH 54 65 ENDBRANCH 48 56 ENDBRANCH 44 48 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 15