REMARK Name = BDB026720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.009 1.616 -1.434 0.00 0.00 -0.311 N ATOM 2 H LIG 1 -0.733 2.053 -1.963 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.278 0.547 -0.611 0.00 0.00 +0.244 C ATOM 4 O LIG 1 0.573 -0.150 -0.071 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.719 0.227 -0.423 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -2.701 1.225 -0.458 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.041 0.862 -0.248 0.00 0.00 +0.091 A ATOM 8 N LIG 1 -5.136 1.672 -0.199 0.00 0.00 -0.227 NA ATOM 9 C LIG 1 -6.169 0.883 0.027 0.00 0.00 +0.147 A ATOM 10 N LIG 1 -5.767 -0.453 0.154 0.00 0.00 -0.292 N ATOM 11 C LIG 1 -4.385 -0.469 -0.028 0.00 0.00 +0.074 A ATOM 12 C LIG 1 -3.405 -1.473 0.054 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -2.072 -1.100 -0.153 0.00 0.00 +0.015 A BRANCH 10 14 ATOM 14 C LIG 1 -6.596 -1.586 0.416 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -7.670 -1.490 1.312 0.00 0.00 +0.031 A ATOM 16 C LIG 1 -8.510 -2.589 1.530 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -9.612 -2.533 2.552 0.00 0.00 +0.046 C ATOM 18 C LIG 1 -10.750 -3.470 2.187 0.00 0.00 +0.101 C ATOM 19 C LIG 1 -10.252 -4.845 1.805 0.00 0.00 +0.218 C ATOM 20 N LIG 1 -9.081 -4.896 1.097 0.00 0.00 -0.285 N ATOM 21 H LIG 1 -8.828 -5.806 0.736 0.00 0.00 +0.155 HD ATOM 22 O LIG 1 -10.902 -5.865 2.025 0.00 0.00 -0.275 OA ATOM 23 C LIG 1 -8.257 -3.792 0.866 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -7.175 -3.906 -0.004 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.350 -2.802 -0.237 0.00 0.00 +0.028 A ENDBRANCH 10 14 BRANCH 9 26 ATOM 26 C LIG 1 -7.549 1.384 0.085 0.00 0.00 +0.029 A ATOM 27 C LIG 1 -8.532 1.053 -0.878 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -9.834 1.545 -0.648 0.00 0.00 +0.072 A ATOM 29 C LIG 1 -10.842 1.224 -1.547 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -10.603 0.444 -2.680 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -9.323 -0.025 -2.932 0.00 0.00 +0.001 A ATOM 32 N LIG 1 -10.151 2.314 0.406 0.00 0.00 -0.245 NA ATOM 33 C LIG 1 -9.183 2.660 1.280 0.00 0.00 +0.090 A ATOM 34 C LIG 1 -8.294 0.278 -2.043 0.00 0.00 +0.011 A ATOM 35 C LIG 1 -7.878 2.224 1.153 0.00 0.00 +0.042 A BRANCH 33 36 ATOM 36 C LIG 1 -9.616 3.489 2.402 0.00 0.00 +0.087 A ATOM 37 N LIG 1 -10.737 4.296 2.445 0.00 0.00 -0.332 N ATOM 38 C LIG 1 -11.693 4.537 1.391 0.00 0.00 +0.150 C ATOM 39 C LIG 1 -10.787 4.891 3.676 0.00 0.00 +0.199 A ATOM 40 N LIG 1 -9.775 4.535 4.430 0.00 0.00 -0.243 NA ATOM 41 C LIG 1 -9.047 3.673 3.654 0.00 0.00 +0.140 A ENDBRANCH 33 36 ENDBRANCH 9 26 ENDBRANCH 3 5 BRANCH 1 42 ATOM 42 C LIG 1 1.369 2.037 -1.714 0.00 0.00 +0.104 C BRANCH 42 43 ATOM 43 C LIG 1 1.918 1.439 -3.012 0.00 0.00 +0.019 C BRANCH 43 44 ATOM 44 C LIG 1 2.180 -0.070 -2.976 0.00 0.00 +0.003 C BRANCH 44 45 ATOM 45 C LIG 1 3.330 -0.455 -2.044 0.00 0.00 +0.019 C BRANCH 45 46 ATOM 46 C LIG 1 3.467 -1.971 -1.923 0.00 0.00 +0.104 C BRANCH 46 48 ATOM 47 C LIG 1 5.850 -2.414 -1.476 0.00 0.00 +0.215 C ATOM 48 N LIG 1 4.552 -2.321 -1.028 0.00 0.00 -0.315 N ATOM 49 H LIG 1 4.423 -2.053 -0.056 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 6.171 -2.377 -2.662 0.00 0.00 -0.276 OA BRANCH 47 51 ATOM 51 C LIG 1 6.875 -2.577 -0.376 0.00 0.00 +0.130 C BRANCH 51 59 ATOM 52 C LIG 1 12.377 2.574 -2.372 0.00 0.00 +0.052 C ATOM 53 C LIG 1 11.351 1.825 -1.583 0.00 0.00 -0.008 A ATOM 54 C LIG 1 11.445 0.550 -1.039 0.00 0.00 -0.029 A ATOM 55 C LIG 1 12.651 -0.328 -1.196 0.00 0.00 +0.045 C ATOM 56 C LIG 1 10.234 0.189 -0.311 0.00 0.00 +0.035 A ATOM 57 C LIG 1 10.041 -1.014 0.518 0.00 0.00 +0.076 C ATOM 58 N LIG 1 8.980 -1.747 0.481 0.00 0.00 -0.271 NA ATOM 59 C LIG 1 7.874 -1.418 -0.425 0.00 0.00 +0.183 C ATOM 60 C LIG 1 7.245 -0.125 -0.003 0.00 0.00 +0.163 A ATOM 61 N LIG 1 7.926 1.076 -0.106 0.00 0.00 -0.275 N ATOM 62 C LIG 1 6.964 2.031 0.202 0.00 0.00 +0.135 A ATOM 63 C LIG 1 7.170 3.495 0.278 0.00 0.00 +0.088 C ATOM 64 N LIG 1 5.832 1.430 0.516 0.00 0.00 -0.134 NA ATOM 65 N LIG 1 6.011 0.083 0.403 0.00 0.00 -0.132 NA ATOM 66 C LIG 1 9.270 1.170 -0.482 0.00 0.00 +0.097 A ATOM 67 S LIG 1 9.833 2.541 -1.284 0.00 0.00 -0.075 S BRANCH 57 68 ATOM 68 C LIG 1 11.111 -1.384 1.495 0.00 0.00 +0.001 A ATOM 69 C LIG 1 11.325 -2.738 1.789 0.00 0.00 +0.011 A ATOM 70 C LIG 1 12.305 -3.112 2.712 0.00 0.00 +0.020 A ATOM 71 C LIG 1 13.063 -2.132 3.351 0.00 0.00 +0.041 A ATOM 72 CL LIG 1 14.271 -2.591 4.486 0.00 0.00 -0.084 Cl ATOM 73 C LIG 1 12.846 -0.782 3.080 0.00 0.00 +0.020 A ATOM 74 C LIG 1 11.866 -0.405 2.158 0.00 0.00 +0.011 A ENDBRANCH 57 68 ENDBRANCH 51 59 ENDBRANCH 47 51 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 13