REMARK Name = BDB056693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.279 -2.373 0.714 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.512 -2.285 1.343 0.00 0.00 -0.268 N ATOM 3 C LIG 1 2.345 -1.193 1.652 0.00 0.00 +0.062 A ATOM 4 C LIG 1 3.523 -1.640 2.228 0.00 0.00 +0.092 A ATOM 5 N LIG 1 4.521 -0.830 2.624 0.00 0.00 -0.152 NA ATOM 6 N LIG 1 4.353 0.509 2.472 0.00 0.00 -0.154 NA ATOM 7 C LIG 1 3.203 0.999 1.939 0.00 0.00 +0.070 A ATOM 8 C LIG 1 3.573 -3.146 2.329 0.00 0.00 +0.027 C ATOM 9 C LIG 1 3.863 -3.608 3.758 0.00 0.00 +0.019 C ATOM 10 C LIG 1 4.605 -3.713 1.351 0.00 0.00 +0.019 C ATOM 11 C LIG 1 2.169 0.165 1.513 0.00 0.00 +0.050 A ATOM 12 C LIG 1 2.132 -3.503 1.899 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -0.335 -3.445 0.713 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -0.262 -1.118 0.018 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -2.081 -3.255 -4.103 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -2.394 -2.291 -2.959 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -3.600 -2.762 -2.253 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 -3.396 -3.677 -1.845 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -3.899 -1.830 -1.151 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -2.715 -1.631 -0.154 0.00 0.00 +0.088 C ATOM 21 N LIG 1 -1.449 -1.280 -0.854 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -1.181 -2.170 -2.001 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 -3.161 -0.617 0.939 0.00 0.00 +0.128 C BRANCH 23 24 ATOM 24 N LIG 1 -3.443 0.748 0.501 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -4.291 1.585 1.215 0.00 0.00 +0.247 C ATOM 26 O LIG 1 -5.024 1.306 2.142 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 -4.120 2.933 0.666 0.00 0.00 +0.044 A ATOM 28 C LIG 1 -3.119 2.879 -0.295 0.00 0.00 +0.017 A ATOM 29 C LIG 1 -2.740 4.026 -0.950 0.00 0.00 +0.129 A ATOM 30 C LIG 1 -3.373 5.230 -0.642 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -4.386 5.271 0.333 0.00 0.00 +0.004 A ATOM 32 F LIG 1 -1.768 3.995 -1.869 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -4.769 4.107 1.004 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -2.590 1.496 -0.417 0.00 0.00 +0.146 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 35 ATOM 35 C LIG 1 3.074 2.499 1.843 0.00 0.00 +0.095 C BRANCH 35 36 ATOM 36 C LIG 1 3.061 3.018 0.425 0.00 0.00 -0.006 A ATOM 37 C LIG 1 1.848 3.265 -0.231 0.00 0.00 +0.130 A ATOM 38 F LIG 1 0.691 3.032 0.405 0.00 0.00 -0.205 F ATOM 39 C LIG 1 1.810 3.728 -1.540 0.00 0.00 +0.077 A ATOM 40 C LIG 1 3.007 3.944 -2.207 0.00 0.00 +0.126 A ATOM 41 F LIG 1 2.988 4.388 -3.471 0.00 0.00 -0.205 F ATOM 42 C LIG 1 4.228 3.701 -1.588 0.00 0.00 +0.039 A ATOM 43 C LIG 1 4.258 3.234 -0.272 0.00 0.00 +0.009 A ENDBRANCH 35 36 ENDBRANCH 7 35 TORSDOF 6