REMARK Name = BDB042949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.362 1.943 1.508 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.970 2.033 1.339 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -1.191 2.428 2.371 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -1.833 2.691 3.523 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -3.164 2.608 3.727 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.947 2.221 2.699 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.365 1.717 0.096 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.035 2.155 -0.036 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.888 0.960 0.380 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.229 0.770 -0.381 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.832 0.336 0.913 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.816 1.182 1.605 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.054 -0.247 0.474 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.364 0.259 -0.133 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.199 0.875 1.091 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 4.657 0.795 2.590 0.00 0.00 +0.000 C ATOM 17 C LIG 1 4.794 -0.618 3.157 0.00 0.00 +0.009 C ATOM 18 C LIG 1 5.958 1.574 2.837 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.194 0.214 0.091 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 5.009 -1.295 -0.164 0.00 0.00 +0.086 C BRANCH 20 21 ATOM 21 N LIG 1 6.231 -1.935 -0.702 0.00 0.00 -0.297 NA ATOM 22 C LIG 1 6.045 -3.395 -0.724 0.00 0.00 +0.105 C BRANCH 21 23 ATOM 23 C LIG 1 6.561 -1.450 -2.071 0.00 0.00 +0.180 C BRANCH 23 24 ATOM 24 C LIG 1 8.019 -1.770 -2.411 0.00 0.00 +0.225 C ATOM 25 O LIG 1 8.420 -2.015 -3.543 0.00 0.00 -0.275 OA ATOM 26 N LIG 1 8.878 -1.701 -1.349 0.00 0.00 -0.328 N ATOM 27 H LIG 1 9.813 -2.054 -1.498 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 8.452 -1.810 -0.434 0.00 0.00 +0.145 HD ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -4.138 1.556 0.418 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 -6.218 0.369 0.413 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -5.501 1.560 0.583 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -6.196 2.755 0.812 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -7.588 2.739 0.936 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -8.278 1.535 0.819 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -9.612 1.525 0.942 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -7.609 0.346 0.557 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -5.295 -1.200 -1.262 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -5.539 -0.894 0.084 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -5.263 -1.643 1.019 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -5.648 -0.312 -2.394 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -6.950 -0.756 -3.063 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -4.520 -0.176 -3.416 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 -3.312 -2.701 -1.358 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -4.815 -2.556 -1.550 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 13