REMARK Name = BDB062006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.976 1.729 0.066 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 0.437 1.521 0.446 0.00 0.00 +0.103 C ATOM 3 C LIG 1 0.887 0.047 0.503 0.00 0.00 +0.123 C ATOM 4 N LIG 1 0.518 -0.710 -0.700 0.00 0.00 -0.295 N ATOM 5 C LIG 1 1.154 -1.879 -1.115 0.00 0.00 +0.249 C ATOM 6 O LIG 1 0.766 -2.570 -2.055 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.827 -0.462 -1.224 0.00 0.00 +0.123 C ATOM 8 C LIG 1 -1.215 1.027 -1.213 0.00 0.00 +0.103 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 2.397 -2.296 -0.450 0.00 0.00 +0.072 A ATOM 10 C LIG 1 2.377 -2.800 0.846 0.00 0.00 +0.135 A ATOM 11 F LIG 1 1.229 -2.890 1.533 0.00 0.00 -0.205 F ATOM 12 C LIG 1 3.558 -3.212 1.453 0.00 0.00 +0.039 A ATOM 13 C LIG 1 4.764 -3.129 0.752 0.00 0.00 +0.007 A ATOM 14 C LIG 1 4.799 -2.633 -0.562 0.00 0.00 -0.041 A ATOM 15 C LIG 1 3.598 -2.235 -1.168 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 6.102 -2.571 -1.329 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 7.184 -1.782 -0.603 0.00 0.00 +0.074 A ATOM 18 C LIG 1 7.182 -0.296 -0.648 0.00 0.00 +0.011 A ATOM 19 C LIG 1 8.186 0.361 0.060 0.00 0.00 +0.050 A ATOM 20 C LIG 1 8.253 1.760 0.073 0.00 0.00 +0.014 A ATOM 21 C LIG 1 7.307 2.505 -0.628 0.00 0.00 +0.001 A ATOM 22 C LIG 1 6.301 1.855 -1.340 0.00 0.00 +0.001 A ATOM 23 C LIG 1 9.185 -0.431 0.795 0.00 0.00 +0.272 A ATOM 24 O LIG 1 10.086 0.106 1.429 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 9.046 -1.794 0.724 0.00 0.00 -0.242 N ATOM 26 H LIG 1 9.729 -2.357 1.222 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 6.236 0.458 -1.353 0.00 0.00 +0.010 A ATOM 28 N LIG 1 8.075 -2.468 0.052 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 29 ATOM 29 C LIG 1 -1.887 1.302 1.144 0.00 0.00 +0.119 C BRANCH 29 37 ATOM 30 C LIG 1 -5.666 -3.184 1.702 0.00 0.00 +0.020 C ATOM 31 C LIG 1 -6.073 -1.998 1.235 0.00 0.00 +0.040 C ATOM 32 C LIG 1 -5.560 -1.227 0.068 0.00 0.00 +0.089 C ATOM 33 C LIG 1 -6.826 -0.456 -0.271 0.00 0.00 +0.189 C ATOM 34 C LIG 1 -6.559 0.848 -1.006 0.00 0.00 +0.057 C ATOM 35 C LIG 1 -5.470 1.763 -0.377 0.00 0.00 -0.003 C ATOM 36 C LIG 1 -4.351 0.977 0.321 0.00 0.00 -0.040 C ATOM 37 C LIG 1 -3.315 1.800 0.966 0.00 0.00 -0.034 C ATOM 38 C LIG 1 -3.668 3.011 1.450 0.00 0.00 -0.022 C ATOM 39 C LIG 1 -5.040 3.618 1.337 0.00 0.00 +0.028 C ATOM 40 C LIG 1 -6.083 2.691 0.699 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -4.914 2.611 -1.553 0.00 0.00 +0.016 C ATOM 42 O LIG 1 -7.518 -0.234 0.963 0.00 0.00 -0.457 OA ATOM 43 C LIG 1 -4.394 -0.361 0.465 0.00 0.00 -0.011 C ATOM 44 C LIG 1 -7.201 -1.240 1.827 0.00 0.00 +0.336 C ATOM 45 O LIG 1 -7.745 -1.464 2.892 0.00 0.00 -0.245 OA ENDBRANCH 29 37 ENDBRANCH 1 29 TORSDOF 5