REMARK Name = BDB030961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.087 -1.953 -0.141 0.00 0.00 +0.090 A ATOM 2 C LIG 1 0.756 -2.609 -1.149 0.00 0.00 +0.099 A ATOM 3 C LIG 1 2.117 -2.414 -1.145 0.00 0.00 +0.129 A ATOM 4 N LIG 1 2.764 -1.644 -0.250 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 2.030 -1.045 0.691 0.00 0.00 +0.216 A ATOM 6 N LIG 1 0.704 -1.164 0.767 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.637 0.648 0.137 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -4.754 -0.760 0.274 0.00 0.00 +0.062 A ATOM 9 C LIG 1 -3.575 -1.540 0.249 0.00 0.00 +0.059 A ATOM 10 C LIG 1 -2.317 -0.972 0.029 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -1.354 -2.028 0.033 0.00 0.00 +0.026 A ATOM 12 C LIG 1 -2.030 -3.193 0.322 0.00 0.00 +0.093 A ATOM 13 C LIG 1 -2.228 0.421 -0.154 0.00 0.00 +0.012 A ATOM 14 N LIG 1 -3.359 -2.888 0.456 0.00 0.00 -0.359 N ATOM 15 H LIG 1 -4.070 -3.561 0.708 0.00 0.00 +0.165 HD ATOM 16 C LIG 1 -3.381 1.213 -0.087 0.00 0.00 +0.025 A BRANCH 7 18 ATOM 17 C LIG 1 -5.948 2.791 0.093 0.00 0.00 +0.404 C ATOM 18 N LIG 1 -5.802 1.443 0.238 0.00 0.00 -0.250 N ATOM 19 H LIG 1 -6.658 0.967 0.521 0.00 0.00 +0.158 HD ATOM 20 O LIG 1 -5.097 3.611 -0.214 0.00 0.00 -0.226 OA BRANCH 17 22 ATOM 21 C LIG 1 -7.546 4.497 0.229 0.00 0.00 +0.282 C ATOM 22 O LIG 1 -7.248 3.106 0.343 0.00 0.00 -0.453 OA ENDBRANCH 17 22 ENDBRANCH 7 18 BRANCH 8 23 ATOM 23 C LIG 1 -6.096 -1.386 0.420 0.00 0.00 +0.164 C ATOM 24 O LIG 1 -6.965 -0.818 1.079 0.00 0.00 -0.292 OA ATOM 25 C LIG 1 -6.384 -2.680 -0.294 0.00 0.00 +0.092 C ENDBRANCH 8 23 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 C LIG 1 0.105 -3.462 -2.172 0.00 0.00 +0.421 C ATOM 27 F LIG 1 -0.324 -4.656 -1.677 0.00 0.00 -0.166 F ATOM 28 F LIG 1 0.944 -3.784 -3.200 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -0.974 -2.884 -2.766 0.00 0.00 -0.166 F ENDBRANCH 2 26 BRANCH 5 30 ATOM 30 N LIG 1 2.610 -0.249 1.656 0.00 0.00 -0.309 N ATOM 31 H LIG 1 1.856 0.272 2.091 0.00 0.00 +0.149 HD BRANCH 30 32 ATOM 32 C LIG 1 3.798 0.545 1.341 0.00 0.00 +0.087 C ATOM 33 C LIG 1 3.623 1.450 0.100 0.00 0.00 +0.103 C ATOM 34 N LIG 1 4.821 2.249 -0.168 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 4.663 2.839 -0.984 0.00 0.00 +0.123 HD ATOM 36 C LIG 1 6.051 1.449 -0.325 0.00 0.00 +0.014 C ATOM 37 C LIG 1 7.093 2.065 0.623 0.00 0.00 +0.027 C ATOM 38 C LIG 1 6.562 1.589 -1.770 0.00 0.00 +0.027 C ATOM 39 C LIG 1 5.860 -0.056 -0.010 0.00 0.00 +0.023 C ATOM 40 C LIG 1 5.075 -0.307 1.278 0.00 0.00 +0.025 C ENDBRANCH 30 32 ENDBRANCH 5 30 TORSDOF 7