REMARK Name = BDB020973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.323 0.974 0.488 0.00 0.00 -0.283 N ATOM 2 C LIG 1 1.062 0.722 0.275 0.00 0.00 +0.039 A ATOM 3 C LIG 1 2.019 1.753 0.285 0.00 0.00 -0.025 A ATOM 4 C LIG 1 3.374 1.474 0.027 0.00 0.00 +0.014 A ATOM 5 C LIG 1 3.821 0.167 -0.219 0.00 0.00 -0.006 A ATOM 6 C LIG 1 2.894 -0.882 -0.203 0.00 0.00 +0.027 A ATOM 7 C LIG 1 1.624 3.183 0.537 0.00 0.00 +0.038 C ATOM 8 C LIG 1 0.284 3.251 1.242 0.00 0.00 +0.024 C ATOM 9 C LIG 1 1.533 -0.582 0.025 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -0.718 2.388 0.492 0.00 0.00 +0.113 C ENDROOT BRANCH 1 22 ATOM 11 C LIG 1 -6.182 3.211 -2.685 0.00 0.00 +0.129 C ATOM 12 N LIG 1 -5.314 2.384 -1.881 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -5.029 2.795 -1.005 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -5.565 1.036 -1.795 0.00 0.00 +0.302 C ATOM 15 N LIG 1 -4.678 0.331 -0.987 0.00 0.00 -0.278 N ATOM 16 C LIG 1 -3.299 0.799 -0.794 0.00 0.00 +0.166 C ATOM 17 C LIG 1 -2.560 -0.032 0.190 0.00 0.00 +0.078 A ATOM 18 N LIG 1 -3.084 -1.185 0.722 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -2.145 -1.759 1.525 0.00 0.00 +0.115 A ATOM 20 N LIG 1 -1.043 -1.047 1.532 0.00 0.00 -0.217 NA ATOM 21 C LIG 1 -4.411 -1.674 0.427 0.00 0.00 +0.142 C ATOM 22 C LIG 1 -1.281 0.031 0.715 0.00 0.00 +0.149 A ATOM 23 C LIG 1 -4.888 -1.117 -0.906 0.00 0.00 +0.131 C ATOM 24 O LIG 1 -6.503 0.506 -2.384 0.00 0.00 -0.253 OA BRANCH 19 25 ATOM 25 C LIG 1 -2.317 -3.074 2.336 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -2.168 -4.393 1.623 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -1.109 -3.939 2.584 0.00 0.00 +0.012 C ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 5 28 ATOM 28 C LIG 1 5.229 -0.036 -0.495 0.00 0.00 +0.020 A ATOM 29 C LIG 1 6.248 0.312 0.367 0.00 0.00 +0.116 A ATOM 30 N LIG 1 7.408 -0.038 -0.260 0.00 0.00 -0.274 N ATOM 31 C LIG 1 8.749 0.103 0.253 0.00 0.00 +0.172 C ATOM 32 N LIG 1 7.222 -0.558 -1.487 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 5.892 -0.572 -1.621 0.00 0.00 +0.142 A ENDBRANCH 5 28 BRANCH 6 34 ATOM 34 C LIG 1 3.279 -2.320 -0.431 0.00 0.00 +0.372 C ATOM 35 F LIG 1 3.579 -2.582 -1.735 0.00 0.00 -0.204 F ATOM 36 F LIG 1 4.359 -2.721 0.296 0.00 0.00 -0.204 F ENDBRANCH 6 34 TORSDOF 4