REMARK Name = BDB061888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.531 1.392 -1.086 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.937 1.602 -1.497 0.00 0.00 +0.238 C ATOM 3 N LIG 1 1.507 0.476 -2.112 0.00 0.00 -0.288 N ATOM 4 C LIG 1 2.621 -0.135 -1.381 0.00 0.00 +0.162 C ATOM 5 C LIG 1 3.864 0.623 -1.843 0.00 0.00 +0.033 C ATOM 6 C LIG 1 3.509 1.111 -3.247 0.00 0.00 +0.021 C ATOM 7 C LIG 1 2.035 0.761 -3.437 0.00 0.00 +0.109 C ATOM 8 O LIG 1 1.543 2.659 -1.318 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 2.505 -0.274 0.155 0.00 0.00 +0.234 C ATOM 10 N LIG 1 3.588 -0.890 0.746 0.00 0.00 -0.307 N ATOM 11 H LIG 1 4.393 -1.157 0.195 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 1.533 0.103 0.804 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 3.659 -1.082 2.178 0.00 0.00 +0.104 C ATOM 14 C LIG 1 4.780 -2.020 2.524 0.00 0.00 -0.024 A ATOM 15 C LIG 1 5.904 -1.314 2.970 0.00 0.00 -0.042 A ATOM 16 C LIG 1 7.076 -1.972 3.303 0.00 0.00 +0.004 A ATOM 17 C LIG 1 7.106 -3.365 3.196 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.978 -4.074 2.752 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.643 0.160 2.969 0.00 0.00 +0.037 C ATOM 20 C LIG 1 4.804 -3.401 2.407 0.00 0.00 +0.006 A ATOM 21 C LIG 1 4.106 0.194 2.921 0.00 0.00 +0.032 C ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 23 ATOM 22 C LIG 1 -1.964 2.283 0.759 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -0.821 2.337 -0.000 0.00 0.00 -0.301 N ATOM 24 H LIG 1 -0.014 2.833 0.365 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -2.921 1.557 0.493 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -1.946 3.224 1.984 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -1.179 2.546 3.116 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -3.990 4.466 1.561 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -3.323 3.515 2.443 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -3.840 2.632 2.419 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 1 31 ATOM 31 C LIG 1 -1.439 1.592 -2.312 0.00 0.00 +0.136 C BRANCH 31 32 ATOM 32 N LIG 1 -2.675 0.832 -2.212 0.00 0.00 -0.309 N ATOM 33 H LIG 1 -3.341 1.133 -1.500 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -2.739 -0.482 -2.612 0.00 0.00 +0.248 C ATOM 35 O LIG 1 -1.833 -1.017 -3.248 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.937 -1.286 -2.209 0.00 0.00 +0.080 A ATOM 37 C LIG 1 -5.116 -0.754 -1.647 0.00 0.00 +0.132 A ATOM 38 C LIG 1 -6.179 -1.614 -1.321 0.00 0.00 +0.048 A ATOM 39 C LIG 1 -6.071 -2.991 -1.517 0.00 0.00 +0.033 A ATOM 40 C LIG 1 -4.895 -3.512 -2.051 0.00 0.00 +0.122 A ATOM 41 C LIG 1 -3.839 -2.676 -2.409 0.00 0.00 +0.046 A BRANCH 40 42 ATOM 42 S LIG 1 -4.758 -5.250 -2.340 0.00 0.00 +0.147 S ATOM 43 F LIG 1 -3.712 -5.441 -3.523 0.00 0.00 -0.056 F ATOM 44 O LIG 1 -4.146 -5.837 -1.167 0.00 0.00 -0.138 OA ATOM 45 O LIG 1 -6.025 -5.713 -2.869 0.00 0.00 -0.138 OA ENDBRANCH 40 42 BRANCH 37 46 ATOM 46 O LIG 1 -5.223 0.605 -1.500 0.00 0.00 -0.494 OA ATOM 47 C LIG 1 -5.957 1.046 -0.358 0.00 0.00 +0.277 C ENDBRANCH 37 46 ENDBRANCH 34 36 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 11