REMARK Name = BDB050036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.274 1.787 -1.562 0.00 0.00 +0.403 C ATOM 2 N LIG 1 0.481 0.824 -0.962 0.00 0.00 -0.265 N ATOM 3 C LIG 1 -0.610 1.279 -0.114 0.00 0.00 +0.126 C ATOM 4 C LIG 1 -0.998 0.238 0.944 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -1.230 -1.123 0.449 0.00 0.00 -0.291 NA ATOM 6 C LIG 1 -0.208 -1.555 -0.514 0.00 0.00 +0.104 C ATOM 7 C LIG 1 0.337 -0.518 -1.520 0.00 0.00 +0.126 C ATOM 8 O LIG 1 1.206 2.984 -1.303 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 9 ATOM 9 O LIG 1 2.150 1.252 -2.459 0.00 0.00 -0.448 OA BRANCH 9 10 ATOM 10 C LIG 1 3.064 2.172 -3.084 0.00 0.00 +0.268 C BRANCH 10 14 ATOM 11 C LIG 1 5.092 1.691 -0.174 0.00 0.00 +0.253 C ATOM 12 C LIG 1 5.985 0.907 -1.143 0.00 0.00 +0.195 C ATOM 13 C LIG 1 5.079 0.779 -2.355 0.00 0.00 +0.179 C ATOM 14 C LIG 1 4.422 2.158 -2.381 0.00 0.00 +0.189 C ATOM 15 O LIG 1 4.303 2.584 -1.007 0.00 0.00 -0.345 OA BRANCH 11 20 ATOM 16 C LIG 1 2.725 -1.840 2.215 0.00 0.00 +0.147 A ATOM 17 C LIG 1 3.027 -0.533 1.795 0.00 0.00 +0.147 A ATOM 18 N LIG 1 2.460 0.687 2.093 0.00 0.00 -0.231 NA ATOM 19 C LIG 1 3.167 1.557 1.405 0.00 0.00 +0.203 A ATOM 20 N LIG 1 4.155 0.955 0.657 0.00 0.00 -0.286 N ATOM 21 C LIG 1 4.074 -0.388 0.896 0.00 0.00 +0.167 A ATOM 22 N LIG 1 4.828 -1.376 0.383 0.00 0.00 -0.216 NA ATOM 23 C LIG 1 4.454 -2.579 0.863 0.00 0.00 +0.225 A ATOM 24 N LIG 1 3.454 -2.863 1.720 0.00 0.00 -0.219 NA BRANCH 16 25 ATOM 25 N LIG 1 1.690 -2.140 3.093 0.00 0.00 -0.341 N ATOM 26 H LIG 1 0.968 -1.428 3.098 0.00 0.00 +0.144 HD ATOM 27 H LIG 1 1.382 -3.098 2.992 0.00 0.00 +0.144 HD ENDBRANCH 16 25 ENDBRANCH 11 20 BRANCH 12 28 ATOM 28 O LIG 1 7.151 1.684 -1.497 0.00 0.00 -0.385 OA ATOM 29 H LIG 1 7.277 1.565 -2.461 0.00 0.00 +0.210 HD ENDBRANCH 12 28 BRANCH 13 30 ATOM 30 O LIG 1 5.835 0.520 -3.535 0.00 0.00 -0.386 OA ATOM 31 H LIG 1 6.092 -0.421 -3.511 0.00 0.00 +0.210 HD ENDBRANCH 13 30 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 32 ATOM 32 C LIG 1 -2.622 -1.447 0.110 0.00 0.00 +0.180 C BRANCH 32 33 ATOM 33 C LIG 1 -3.215 -0.657 -1.058 0.00 0.00 +0.231 C ATOM 34 N LIG 1 -4.418 -0.005 -0.888 0.00 0.00 -0.284 N ATOM 35 H LIG 1 -4.702 0.252 -1.829 0.00 0.00 +0.155 HD ATOM 36 O LIG 1 -2.672 -0.580 -2.162 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 -5.455 -0.569 -0.123 0.00 0.00 +0.039 A ATOM 38 C LIG 1 -5.730 -0.116 1.154 0.00 0.00 +0.003 A ATOM 39 C LIG 1 -5.084 0.949 1.972 0.00 0.00 +0.142 C ATOM 40 N LIG 1 -5.870 0.937 3.182 0.00 0.00 -0.307 N ATOM 41 H LIG 1 -5.716 1.523 3.990 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -6.872 -0.005 3.168 0.00 0.00 +0.245 C ATOM 43 O LIG 1 -7.670 -0.246 4.049 0.00 0.00 -0.270 OA ATOM 44 C LIG 1 -6.795 -0.673 1.866 0.00 0.00 +0.043 A ATOM 45 C LIG 1 -7.612 -1.664 1.352 0.00 0.00 +0.013 A ATOM 46 C LIG 1 -7.347 -2.102 0.056 0.00 0.00 +0.003 A ATOM 47 C LIG 1 -6.282 -1.551 -0.682 0.00 0.00 +0.023 A ENDBRANCH 34 37 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10