REMARK Name = BDB064628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.305 -1.451 -0.415 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.707 -2.330 -0.096 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.486 -3.298 0.126 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.120 -0.238 -0.495 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.301 -0.795 0.460 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -2.745 -1.171 -0.740 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.643 -2.134 -0.751 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -1.603 -2.694 -2.181 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.983 -2.357 -2.734 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.279 -1.006 -2.086 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -2.829 -1.182 1.536 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -3.904 -3.364 -2.307 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -4.700 -2.926 -1.933 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.586 0.061 0.448 0.00 0.00 +0.162 C BRANCH 14 15 ATOM 15 C LIG 1 -4.377 1.363 1.262 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -5.661 2.213 1.330 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -5.987 2.880 -0.007 0.00 0.00 +0.081 C ATOM 18 N LIG 1 -4.871 3.687 -0.501 0.00 0.00 -0.316 NA ATOM 19 H LIG 1 -4.701 4.452 0.154 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 -3.644 2.900 -0.635 0.00 0.00 +0.081 C ATOM 21 C LIG 1 -3.248 2.240 0.685 0.00 0.00 +0.021 C ENDBRANCH 14 15 BRANCH 14 24 ATOM 22 C LIG 1 -7.073 -2.708 1.202 0.00 0.00 +0.109 C ATOM 23 C LIG 1 -6.199 -1.811 0.367 0.00 0.00 +0.211 C ATOM 24 N LIG 1 -5.600 -0.794 1.080 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -5.445 -0.982 2.065 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -6.026 -2.000 -0.834 0.00 0.00 -0.276 OA ENDBRANCH 14 24 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 27 ATOM 27 C LIG 1 2.023 -1.853 0.331 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 2.663 -2.993 1.144 0.00 0.00 +0.231 C ATOM 29 O LIG 1 2.225 -4.143 1.138 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 3.757 -2.675 1.891 0.00 0.00 -0.328 N ATOM 31 H LIG 1 4.176 -1.753 1.897 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 4.201 -3.410 2.426 0.00 0.00 +0.145 HD ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 C LIG 1 2.890 -1.469 -0.880 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 4.058 -0.575 -0.531 0.00 0.00 -0.045 A ATOM 35 C LIG 1 5.371 -1.049 -0.610 0.00 0.00 +0.004 A ATOM 36 C LIG 1 6.444 -0.222 -0.264 0.00 0.00 +0.009 A ATOM 37 C LIG 1 6.236 1.099 0.163 0.00 0.00 -0.018 A ATOM 38 C LIG 1 4.914 1.567 0.228 0.00 0.00 +0.009 A ATOM 39 C LIG 1 3.838 0.743 -0.117 0.00 0.00 +0.004 A BRANCH 37 40 ATOM 40 C LIG 1 7.368 1.968 0.526 0.00 0.00 -0.018 A ATOM 41 C LIG 1 8.447 2.156 -0.353 0.00 0.00 +0.008 A ATOM 42 C LIG 1 9.522 2.981 -0.009 0.00 0.00 +0.001 A ATOM 43 C LIG 1 9.537 3.631 1.222 0.00 0.00 +0.000 A ATOM 44 C LIG 1 8.477 3.458 2.109 0.00 0.00 +0.001 A ATOM 45 C LIG 1 7.402 2.635 1.763 0.00 0.00 +0.008 A ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 2 27 TORSDOF 10