REMARK Name = BDB037507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.320 2.385 -1.209 0.00 0.00 -0.254 N ATOM 2 C LIG 1 1.073 1.765 -1.334 0.00 0.00 +0.136 A ATOM 3 C LIG 1 0.840 0.416 -1.163 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -0.478 0.184 -1.644 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.022 1.344 -2.055 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 1.874 -0.519 -0.644 0.00 0.00 +0.084 C ATOM 7 C LIG 1 3.278 0.039 -0.948 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.182 2.307 -1.590 0.00 0.00 -0.217 N ATOM 9 C LIG 1 3.407 1.581 -0.821 0.00 0.00 +0.242 C ATOM 10 O LIG 1 4.492 2.073 -0.482 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.513 -0.713 0.827 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.704 0.278 1.808 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.347 0.043 3.139 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.801 -1.182 3.500 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.460 -1.403 4.777 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.606 -2.181 2.555 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.959 -1.947 1.225 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.741 3.565 -1.235 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.237 4.297 -0.152 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.840 5.502 0.216 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.953 5.971 -0.482 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.477 5.231 -1.542 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.881 4.025 -1.913 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 -1.165 -1.118 -1.790 0.00 0.00 +0.268 C ATOM 25 N LIG 1 -2.569 -1.172 -1.743 0.00 0.00 -0.283 N ATOM 26 C LIG 1 -3.207 -2.420 -2.141 0.00 0.00 +0.133 C ATOM 27 O LIG 1 -0.500 -2.143 -1.943 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.437 -0.054 -1.295 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 -4.026 0.662 -2.455 0.00 0.00 +0.085 C ATOM 30 N LIG 1 -4.534 1.211 -3.344 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -4.555 -0.532 -0.336 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 -5.233 0.647 0.396 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 N LIG 1 -6.317 0.300 1.315 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 -7.480 -0.360 0.692 0.00 0.00 +0.112 C ATOM 35 C LIG 1 -7.643 -1.827 1.120 0.00 0.00 +0.175 C ATOM 36 O LIG 1 -7.765 -1.995 2.540 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 -7.082 -0.983 3.296 0.00 0.00 +0.175 C ATOM 38 C LIG 1 -5.881 -0.386 2.544 0.00 0.00 +0.112 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 39 ATOM 39 N LIG 1 4.366 -0.572 -0.172 0.00 0.00 -0.299 N ATOM 40 H LIG 1 5.083 0.072 0.146 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 4.660 -1.911 -0.274 0.00 0.00 +0.245 C ATOM 42 O LIG 1 4.004 -2.683 -0.964 0.00 0.00 -0.270 OA BRANCH 41 43 ATOM 43 C LIG 1 5.845 -2.404 0.486 0.00 0.00 +0.037 A ATOM 44 C LIG 1 6.407 -3.633 0.111 0.00 0.00 +0.025 A ATOM 45 C LIG 1 7.510 -4.163 0.803 0.00 0.00 +0.056 A ATOM 46 C LIG 1 8.051 -3.435 1.875 0.00 0.00 +0.012 A ATOM 47 C LIG 1 7.489 -2.218 2.260 0.00 0.00 +0.001 A ATOM 48 C LIG 1 6.383 -1.705 1.574 0.00 0.00 +0.013 A BRANCH 45 49 ATOM 49 C LIG 1 8.120 -5.477 0.381 0.00 0.00 +0.417 C ATOM 50 F LIG 1 8.708 -6.145 1.411 0.00 0.00 -0.166 F ATOM 51 F LIG 1 7.215 -6.342 -0.155 0.00 0.00 -0.166 F ATOM 52 F LIG 1 9.091 -5.316 -0.560 0.00 0.00 -0.166 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 7 39 BRANCH 1 54 ATOM 53 C LIG 1 3.367 3.809 -2.945 0.00 0.00 +0.025 C ATOM 54 C LIG 1 2.634 3.759 -1.607 0.00 0.00 +0.112 C ENDBRANCH 1 54 TORSDOF 12