REMARK Name = BDB011671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.232 1.585 -0.479 0.00 0.00 +0.178 C ATOM 2 C LIG 1 -1.592 1.158 -1.004 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.579 1.847 -0.698 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.717 0.043 -1.821 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.638 -0.753 -2.378 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.597 -1.077 -1.759 0.00 0.00 +0.073 A ATOM 7 C LIG 1 1.328 -2.166 -2.289 0.00 0.00 +0.026 A ATOM 8 C LIG 1 1.004 -2.787 -3.492 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.086 -2.336 -4.199 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.198 -0.455 -0.581 0.00 0.00 -0.199 N ATOM 11 C LIG 1 -0.888 -1.343 -3.642 0.00 0.00 +0.025 A ATOM 12 C LIG 1 0.350 0.404 0.282 0.00 0.00 +0.163 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 0.475 3.551 0.910 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -0.507 2.758 0.373 0.00 0.00 -0.301 N ATOM 15 H LIG 1 -1.448 3.136 0.279 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 1.642 3.182 0.995 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -0.009 4.931 1.407 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -0.506 5.758 0.220 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 1.263 5.350 3.444 0.00 0.00 +0.101 C ATOM 20 N LIG 1 1.103 5.677 2.033 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 1.959 5.408 1.542 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 10 22 ATOM 22 S LIG 1 2.827 0.167 -0.815 0.00 0.00 +0.075 S ATOM 23 O LIG 1 3.650 -0.778 -1.541 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 2.721 1.535 -1.274 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 3.479 0.150 0.843 0.00 0.00 +0.109 A ATOM 26 C LIG 1 4.025 1.302 1.404 0.00 0.00 +0.029 A ATOM 27 C LIG 1 4.524 1.260 2.709 0.00 0.00 +0.013 A ATOM 28 C LIG 1 4.486 0.066 3.450 0.00 0.00 +0.017 A ATOM 29 C LIG 1 3.947 -1.090 2.869 0.00 0.00 +0.013 A ATOM 30 C LIG 1 3.449 -1.050 1.564 0.00 0.00 +0.029 A BRANCH 28 31 ATOM 31 C LIG 1 5.033 0.073 4.840 0.00 0.00 +0.160 C ATOM 32 O LIG 1 5.550 1.091 5.292 0.00 0.00 -0.292 OA ATOM 33 C LIG 1 4.934 -1.180 5.668 0.00 0.00 +0.091 C ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 10 22 BRANCH 4 34 ATOM 34 C LIG 1 -3.128 -0.286 -2.192 0.00 0.00 +0.149 C BRANCH 34 35 ATOM 35 C LIG 1 -3.539 -1.762 -2.164 0.00 0.00 -0.019 A ATOM 36 C LIG 1 -3.290 -2.580 -1.013 0.00 0.00 -0.013 A ATOM 37 C LIG 1 -3.548 -3.972 -1.087 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -3.262 -4.811 0.003 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -2.755 -4.295 1.193 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -2.543 -2.930 1.310 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -4.102 -4.517 -2.247 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -4.453 -3.703 -3.320 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -2.814 -2.090 0.227 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -4.206 -2.327 -3.286 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -4.661 -1.508 -4.467 0.00 0.00 +0.044 C ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8