REMARK Name = BDB046499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.049 0.112 -0.075 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.685 0.128 0.151 0.00 0.00 -0.297 N ATOM 3 C LIG 1 -0.072 1.226 0.763 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -1.543 1.261 0.295 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -2.292 -0.014 0.430 0.00 0.00 -0.291 NA ATOM 6 C LIG 1 -1.394 -1.171 0.606 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -0.102 -1.052 -0.224 0.00 0.00 +0.123 C ATOM 8 O LIG 1 2.598 -0.836 -0.656 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 5.248 0.992 0.274 0.00 0.00 +0.254 C ATOM 10 C LIG 1 4.786 0.190 1.495 0.00 0.00 +0.196 C ATOM 11 C LIG 1 3.503 0.937 1.841 0.00 0.00 +0.185 C ATOM 12 C LIG 1 2.924 1.263 0.462 0.00 0.00 +0.237 C ATOM 13 O LIG 1 4.060 1.443 -0.418 0.00 0.00 -0.339 OA BRANCH 9 18 ATOM 14 C LIG 1 9.276 -0.903 -1.572 0.00 0.00 +0.147 A ATOM 15 C LIG 1 7.910 -0.581 -1.535 0.00 0.00 +0.147 A ATOM 16 N LIG 1 6.868 -0.826 -2.408 0.00 0.00 -0.231 NA ATOM 17 C LIG 1 5.812 -0.289 -1.829 0.00 0.00 +0.203 A ATOM 18 N LIG 1 6.126 0.291 -0.631 0.00 0.00 -0.285 N ATOM 19 C LIG 1 7.466 0.111 -0.421 0.00 0.00 +0.167 A ATOM 20 N LIG 1 8.193 0.510 0.638 0.00 0.00 -0.216 NA ATOM 21 C LIG 1 9.480 0.124 0.499 0.00 0.00 +0.225 A ATOM 22 N LIG 1 10.051 -0.556 -0.520 0.00 0.00 -0.219 NA BRANCH 14 23 ATOM 23 N LIG 1 9.867 -1.588 -2.626 0.00 0.00 -0.341 N ATOM 24 H LIG 1 9.204 -2.104 -3.192 0.00 0.00 +0.144 HD ATOM 25 H LIG 1 10.729 -2.043 -2.349 0.00 0.00 +0.144 HD ENDBRANCH 14 23 ENDBRANCH 9 18 BRANCH 10 26 ATOM 26 O LIG 1 4.466 -1.191 1.257 0.00 0.00 -0.385 OA ATOM 27 H LIG 1 4.037 -1.288 0.376 0.00 0.00 +0.210 HD ENDBRANCH 10 26 BRANCH 11 28 ATOM 28 O LIG 1 2.648 0.197 2.702 0.00 0.00 -0.386 OA ATOM 29 H LIG 1 2.926 -0.741 2.619 0.00 0.00 +0.210 HD ENDBRANCH 11 28 ENDBRANCH 1 12 BRANCH 5 30 ATOM 30 C LIG 1 -3.298 0.058 1.507 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -4.514 0.868 1.021 0.00 0.00 +0.231 C ATOM 32 N LIG 1 -5.450 0.074 0.367 0.00 0.00 -0.284 N ATOM 33 H LIG 1 -5.251 -0.919 0.345 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 -4.585 2.084 1.211 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -6.651 0.494 -0.240 0.00 0.00 +0.039 A ATOM 36 C LIG 1 -7.576 -0.465 -0.644 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -7.553 -1.954 -0.521 0.00 0.00 +0.142 C ATOM 38 N LIG 1 -8.808 -2.353 -1.107 0.00 0.00 -0.307 N ATOM 39 H LIG 1 -9.175 -3.297 -1.144 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 -9.573 -1.282 -1.510 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -10.692 -1.321 -1.985 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 -8.783 -0.075 -1.236 0.00 0.00 +0.043 A ATOM 43 C LIG 1 -9.120 1.243 -1.472 0.00 0.00 +0.013 A ATOM 44 C LIG 1 -8.191 2.209 -1.091 0.00 0.00 +0.003 A ATOM 45 C LIG 1 -6.974 1.840 -0.475 0.00 0.00 +0.023 A ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8