REMARK Name = BDB047594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.101 0.004 -0.296 0.00 0.00 -0.269 N ATOM 2 H LIG 1 4.932 -0.146 0.684 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 3.991 -0.028 -1.108 0.00 0.00 +0.306 C ATOM 4 N LIG 1 2.780 0.224 -0.458 0.00 0.00 -0.284 N ATOM 5 C LIG 1 1.564 -0.040 -1.244 0.00 0.00 +0.128 C ATOM 6 C LIG 1 0.206 0.178 -0.549 0.00 0.00 +0.127 C ATOM 7 N LIG 1 -0.018 -0.528 0.730 0.00 0.00 -0.296 N ATOM 8 C LIG 1 -1.071 -0.194 1.588 0.00 0.00 +0.247 C ATOM 9 O LIG 1 -1.112 -0.508 2.774 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.072 -1.322 1.290 0.00 0.00 +0.109 C ATOM 11 C LIG 1 2.202 -0.463 1.856 0.00 0.00 +0.038 C ATOM 12 C LIG 1 2.626 0.672 0.928 0.00 0.00 +0.111 C ATOM 13 O LIG 1 4.014 -0.274 -2.312 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 9.203 -0.167 -1.312 0.00 0.00 +0.120 A ATOM 15 C LIG 1 8.252 0.026 -2.314 0.00 0.00 +0.047 A ATOM 16 C LIG 1 6.887 0.083 -2.009 0.00 0.00 +0.027 A ATOM 17 C LIG 1 6.454 -0.058 -0.692 0.00 0.00 +0.035 A ATOM 18 C LIG 1 7.411 -0.241 0.314 0.00 0.00 +0.027 A ATOM 19 C LIG 1 8.777 -0.299 0.007 0.00 0.00 +0.047 A BRANCH 14 21 ATOM 20 C LIG 1 11.504 -0.412 -0.766 0.00 0.00 +0.277 C ATOM 21 O LIG 1 10.498 -0.204 -1.749 0.00 0.00 -0.495 OA ENDBRANCH 14 21 ENDBRANCH 1 17 BRANCH 8 22 ATOM 22 C LIG 1 -2.201 0.591 1.048 0.00 0.00 +0.037 A ATOM 23 C LIG 1 -3.017 0.053 0.045 0.00 0.00 +0.017 A ATOM 24 C LIG 1 -4.107 0.788 -0.444 0.00 0.00 -0.041 A ATOM 25 C LIG 1 -4.340 2.073 0.071 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -3.536 2.595 1.088 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -2.471 1.849 1.589 0.00 0.00 +0.013 A BRANCH 24 28 ATOM 28 C LIG 1 -4.980 0.213 -1.537 0.00 0.00 +0.093 C BRANCH 28 29 ATOM 29 C LIG 1 -6.473 0.388 -1.288 0.00 0.00 +0.074 A ATOM 30 C LIG 1 -7.168 -0.465 -0.289 0.00 0.00 +0.011 A ATOM 31 C LIG 1 -8.532 -0.245 -0.107 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -9.261 -1.005 0.817 0.00 0.00 +0.014 A ATOM 33 C LIG 1 -8.618 -1.990 1.563 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -7.254 -2.215 1.386 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -9.205 0.798 -0.897 0.00 0.00 +0.272 A ATOM 36 O LIG 1 -10.403 1.025 -0.771 0.00 0.00 -0.266 OA ATOM 37 N LIG 1 -8.413 1.493 -1.778 0.00 0.00 -0.242 N ATOM 38 H LIG 1 -8.861 2.215 -2.334 0.00 0.00 +0.192 HD ATOM 39 C LIG 1 -6.528 -1.458 0.462 0.00 0.00 +0.010 A ATOM 40 N LIG 1 -7.082 1.307 -1.980 0.00 0.00 -0.175 NA ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 8 22 TORSDOF 5