REMARK Name = BDB060452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.181 2.244 2.654 0.00 0.00 +0.224 C ATOM 2 N LIG 1 -4.172 2.208 1.695 0.00 0.00 -0.312 N ATOM 3 H LIG 1 -3.938 2.603 0.786 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -3.146 1.486 3.620 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.138 3.304 2.438 0.00 0.00 +0.216 C BRANCH 5 6 ATOM 6 C LIG 1 -0.919 2.752 1.767 0.00 0.00 +0.316 C ATOM 7 O LIG 1 -0.948 1.948 0.846 0.00 0.00 -0.250 OA BRANCH 6 8 ATOM 8 O LIG 1 0.203 3.315 2.294 0.00 0.00 -0.464 OA BRANCH 8 9 ATOM 9 C LIG 1 1.473 2.889 1.758 0.00 0.00 +0.241 C BRANCH 9 10 ATOM 10 C LIG 1 2.185 1.880 2.700 0.00 0.00 +0.034 C ATOM 11 C LIG 1 1.462 0.520 2.662 0.00 0.00 +0.017 C ATOM 12 C LIG 1 2.110 2.401 4.157 0.00 0.00 +0.017 C BRANCH 10 13 ATOM 13 C LIG 1 3.684 1.735 2.301 0.00 0.00 +0.209 C BRANCH 13 16 ATOM 14 N LIG 1 5.184 0.506 0.823 0.00 0.00 -0.313 N ATOM 15 H LIG 1 5.798 0.666 1.618 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 3.969 1.168 0.888 0.00 0.00 +0.242 C ATOM 17 O LIG 1 3.235 1.324 -0.078 0.00 0.00 -0.273 OA BRANCH 14 18 ATOM 18 C LIG 1 5.765 0.105 -0.446 0.00 0.00 +0.113 C BRANCH 18 19 ATOM 19 C LIG 1 6.749 -1.040 -0.263 0.00 0.00 +0.114 C BRANCH 19 22 ATOM 20 N LIG 1 8.247 -2.507 -1.451 0.00 0.00 -0.315 N ATOM 21 H LIG 1 8.407 -2.914 -0.539 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 7.420 -1.410 -1.567 0.00 0.00 +0.215 C ATOM 23 O LIG 1 7.260 -0.790 -2.612 0.00 0.00 -0.276 OA BRANCH 20 24 ATOM 24 C LIG 1 9.036 -2.990 -2.567 0.00 0.00 +0.104 C BRANCH 24 26 ATOM 25 C LIG 1 11.187 -2.745 -3.851 0.00 0.00 +0.005 C ATOM 26 C LIG 1 10.338 -2.208 -2.710 0.00 0.00 +0.015 C ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 13 16 BRANCH 13 27 ATOM 27 O LIG 1 4.413 0.966 3.273 0.00 0.00 -0.382 OA ATOM 28 H LIG 1 4.060 0.058 3.237 0.00 0.00 +0.210 HD ENDBRANCH 13 27 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 29 ATOM 29 C LIG 1 -5.141 1.125 1.694 0.00 0.00 +0.138 C BRANCH 29 30 ATOM 30 C LIG 1 -6.326 1.394 0.766 0.00 0.00 +0.169 C ATOM 31 C LIG 1 -5.917 1.507 -0.700 0.00 0.00 +0.178 C ATOM 32 C LIG 1 -7.214 1.186 -1.425 0.00 0.00 +0.195 C ATOM 33 C LIG 1 -7.928 0.231 -0.452 0.00 0.00 +0.253 C ATOM 34 O LIG 1 -7.277 0.321 0.834 0.00 0.00 -0.346 OA BRANCH 33 35 ATOM 35 N LIG 1 -7.977 -1.165 -0.828 0.00 0.00 -0.286 N ATOM 36 C LIG 1 -7.013 -1.908 -1.450 0.00 0.00 +0.167 A ATOM 37 C LIG 1 -7.559 -3.177 -1.568 0.00 0.00 +0.147 A ATOM 38 C LIG 1 -6.762 -4.155 -2.186 0.00 0.00 +0.147 A ATOM 39 N LIG 1 -5.542 -3.798 -2.643 0.00 0.00 -0.219 NA ATOM 40 C LIG 1 -5.132 -2.526 -2.451 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -8.835 -3.213 -1.045 0.00 0.00 -0.231 NA ATOM 42 N LIG 1 -5.803 -1.509 -1.872 0.00 0.00 -0.216 NA ATOM 43 C LIG 1 -9.044 -1.996 -0.591 0.00 0.00 +0.203 A BRANCH 38 44 ATOM 44 N LIG 1 -7.176 -5.467 -2.372 0.00 0.00 -0.341 N ATOM 45 H LIG 1 -6.675 -5.931 -3.118 0.00 0.00 +0.144 HD ATOM 46 H LIG 1 -8.181 -5.589 -2.319 0.00 0.00 +0.144 HD ENDBRANCH 38 44 ENDBRANCH 33 35 BRANCH 32 47 ATOM 47 O LIG 1 -7.971 2.405 -1.582 0.00 0.00 -0.385 OA ATOM 48 H LIG 1 -7.639 2.826 -2.399 0.00 0.00 +0.210 HD ENDBRANCH 32 47 BRANCH 31 49 ATOM 49 O LIG 1 -5.418 2.805 -1.025 0.00 0.00 -0.386 OA ATOM 50 H LIG 1 -6.162 3.425 -0.893 0.00 0.00 +0.210 HD ENDBRANCH 31 49 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 19