REMARK Name = BDB004835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.175 0.486 -0.630 0.00 0.00 +0.104 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 2.100 -1.999 -2.548 0.00 0.00 +0.034 A ATOM 3 C LIG 1 1.513 -1.278 -1.501 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.496 -0.337 -1.736 0.00 0.00 -0.025 A ATOM 5 C LIG 1 0.076 -0.140 -3.065 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.625 -0.881 -4.110 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.625 -1.816 -3.849 0.00 0.00 +0.023 A BRANCH 2 9 ATOM 8 C LIG 1 3.960 -3.198 -1.305 0.00 0.00 +0.248 C ATOM 9 N LIG 1 3.118 -2.954 -2.366 0.00 0.00 -0.281 N ATOM 10 H LIG 1 3.220 -3.652 -3.095 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 4.532 -4.283 -1.209 0.00 0.00 -0.270 OA BRANCH 8 15 ATOM 12 C LIG 1 4.921 -0.152 1.542 0.00 0.00 +0.120 A ATOM 13 C LIG 1 4.534 -1.428 1.963 0.00 0.00 +0.046 A ATOM 14 C LIG 1 4.228 -2.426 1.035 0.00 0.00 +0.016 A ATOM 15 C LIG 1 4.285 -2.136 -0.329 0.00 0.00 +0.037 A ATOM 16 C LIG 1 4.694 -0.870 -0.761 0.00 0.00 +0.016 A ATOM 17 C LIG 1 5.006 0.123 0.175 0.00 0.00 +0.046 A BRANCH 12 19 ATOM 18 C LIG 1 5.628 2.027 2.181 0.00 0.00 +0.277 C ATOM 19 O LIG 1 5.189 0.728 2.554 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 8 15 ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 -1.569 0.034 -0.501 0.00 0.00 -0.322 N ATOM 21 H LIG 1 -1.902 -0.406 -1.355 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -2.525 0.978 -0.076 0.00 0.00 +0.130 A ATOM 23 C LIG 1 -3.868 0.577 0.086 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -4.780 1.569 0.497 0.00 0.00 +0.088 A ATOM 25 C LIG 1 -6.131 1.192 0.649 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -6.554 -0.131 0.412 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -5.646 -1.103 0.026 0.00 0.00 +0.002 A ATOM 28 N LIG 1 -4.352 2.829 0.737 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 -3.049 3.091 0.583 0.00 0.00 +0.223 A ATOM 30 C LIG 1 -4.313 -0.752 -0.134 0.00 0.00 +0.013 A ATOM 31 N LIG 1 -2.116 2.226 0.192 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 32 C LIG 1 -7.208 2.144 1.067 0.00 0.00 +0.244 C ATOM 33 O LIG 1 -8.374 1.783 1.188 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 -6.870 3.441 1.317 0.00 0.00 -0.325 N ATOM 35 H LIG 1 -7.588 4.086 1.615 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -5.907 3.754 1.239 0.00 0.00 +0.145 HD ENDBRANCH 25 32 ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 0.526 0.483 0.746 0.00 0.00 +0.055 C BRANCH 37 38 ATOM 38 C LIG 1 0.185 -0.710 1.638 0.00 0.00 +0.158 C BRANCH 38 39 ATOM 39 O LIG 1 1.066 -0.741 2.758 0.00 0.00 -0.395 OA ATOM 40 H LIG 1 0.961 0.099 3.236 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 10