REMARK Name = BDB002620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.920 0.422 -0.632 0.00 0.00 -0.210 N ATOM 2 C LIG 1 1.123 1.322 0.047 0.00 0.00 +0.232 C ATOM 3 O LIG 1 1.157 1.658 1.224 0.00 0.00 -0.274 OA ATOM 4 C LIG 1 0.127 1.909 -0.911 0.00 0.00 +0.115 C ATOM 5 C LIG 1 -1.304 1.842 -0.366 0.00 0.00 +0.117 C ATOM 6 N LIG 1 -2.043 1.060 -1.397 0.00 0.00 -0.316 N ATOM 7 C LIG 1 -1.074 0.122 -2.029 0.00 0.00 +0.172 C ATOM 8 C LIG 1 -3.092 1.611 -2.108 0.00 0.00 +0.072 C ATOM 9 C LIG 1 -3.617 2.816 -1.867 0.00 0.00 +0.023 C ATOM 10 C LIG 1 -3.036 3.653 -0.817 0.00 0.00 -0.019 A ATOM 11 C LIG 1 -3.587 4.910 -0.539 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -3.038 5.717 0.458 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -1.938 5.272 1.186 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.381 4.022 0.915 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -1.915 3.203 -0.095 0.00 0.00 -0.019 A ATOM 16 C LIG 1 0.188 0.974 -2.109 0.00 0.00 +0.119 C ATOM 17 C LIG 1 1.492 0.266 -1.937 0.00 0.00 +0.232 C ATOM 18 O LIG 1 2.041 -0.286 -2.881 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 22 ATOM 19 C LIG 1 5.303 -1.603 1.028 0.00 0.00 +0.120 A ATOM 20 C LIG 1 4.726 -2.043 -0.157 0.00 0.00 +0.047 A ATOM 21 C LIG 1 3.615 -1.374 -0.696 0.00 0.00 +0.027 A ATOM 22 C LIG 1 3.051 -0.250 -0.072 0.00 0.00 +0.044 A ATOM 23 C LIG 1 3.644 0.172 1.127 0.00 0.00 +0.027 A ATOM 24 C LIG 1 4.754 -0.493 1.665 0.00 0.00 +0.047 A BRANCH 19 26 ATOM 25 C LIG 1 6.964 -3.299 1.045 0.00 0.00 +0.277 C ATOM 26 O LIG 1 6.381 -2.156 1.658 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 1 22 BRANCH 7 27 ATOM 27 C LIG 1 -0.995 -1.191 -1.205 0.00 0.00 +0.238 C ATOM 28 N LIG 1 -2.173 -1.428 -0.517 0.00 0.00 -0.284 N ATOM 29 H LIG 1 -2.846 -0.664 -0.583 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -0.005 -1.912 -1.217 0.00 0.00 -0.273 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.498 -2.509 0.318 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -1.664 -3.606 0.533 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -2.063 -4.643 1.382 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.300 -4.591 2.021 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.140 -3.501 1.811 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.741 -2.465 0.963 0.00 0.00 +0.023 A ENDBRANCH 28 31 ENDBRANCH 7 27 TORSDOF 4