REMARK Name = BDB035776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.025 0.870 0.026 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.065 1.603 0.511 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.125 2.538 1.287 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.271 1.025 -0.094 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.591 1.392 0.096 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.588 0.663 -0.577 0.00 0.00 -0.029 A ATOM 7 C LIG 1 -3.201 -0.400 -1.433 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -1.850 -0.757 -1.618 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.894 -0.022 -0.923 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.592 -0.171 -0.896 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.754 0.402 0.144 0.00 0.00 -0.035 A ATOM 12 C LIG 1 3.389 0.227 -0.164 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.394 1.076 0.353 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.804 2.119 1.190 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.155 2.316 1.496 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.125 1.467 0.974 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.794 -0.553 -0.436 0.00 0.00 +0.094 C BRANCH 17 20 ATOM 18 C LIG 1 5.081 -2.369 2.015 0.00 0.00 +0.151 C ATOM 19 N LIG 1 6.389 -1.883 1.667 0.00 0.00 -0.320 N ATOM 20 C LIG 1 6.740 -1.079 0.611 0.00 0.00 +0.141 A ATOM 21 N LIG 1 8.039 -0.852 0.678 0.00 0.00 -0.134 NA ATOM 22 N LIG 1 8.535 -1.511 1.775 0.00 0.00 -0.138 NA ATOM 23 C LIG 1 7.533 -2.120 2.361 0.00 0.00 +0.224 A ENDBRANCH 17 20 BRANCH 17 24 ATOM 24 C LIG 1 6.557 0.165 -1.555 0.00 0.00 +0.055 C ATOM 25 C LIG 1 7.383 -0.761 -2.467 0.00 0.00 +0.166 C ATOM 26 O LIG 1 6.346 -0.721 -3.485 0.00 0.00 -0.379 OA ATOM 27 C LIG 1 5.774 0.449 -2.848 0.00 0.00 +0.166 C ENDBRANCH 17 24 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -1.446 -1.889 -2.524 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -0.644 -1.470 -3.539 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -2.493 -2.532 -3.105 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.733 -2.844 -1.863 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -5.068 0.975 -0.392 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 C LIG 1 -5.358 2.393 -0.842 0.00 0.00 +0.010 C ATOM 34 C LIG 1 -6.740 2.765 -1.328 0.00 0.00 +0.006 C ATOM 35 C LIG 1 -5.597 2.704 -2.301 0.00 0.00 +0.006 C ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 N LIG 1 -5.521 0.877 1.000 0.00 0.00 -0.304 NA ATOM 37 H LIG 1 -4.874 1.379 1.605 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 -5.880 -0.481 1.439 0.00 0.00 +0.017 C ATOM 39 C LIG 1 -4.614 -1.331 1.744 0.00 0.00 +0.022 C ATOM 40 C LIG 1 -5.280 -1.728 3.079 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -6.084 -0.414 2.988 0.00 0.00 +0.022 C ATOM 42 C LIG 1 -7.042 -1.110 0.689 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 6 32 TORSDOF 9