REMARK Name = BDB052215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.619 -0.037 1.033 0.00 0.00 +0.419 C ATOM 2 N LIG 1 -1.428 1.070 0.133 0.00 0.00 -0.160 N ATOM 3 C LIG 1 -2.505 1.621 -0.527 0.00 0.00 +0.314 C ATOM 4 N LIG 1 -3.568 0.762 -0.707 0.00 0.00 -0.294 N ATOM 5 H LIG 1 -3.298 -0.189 -0.923 0.00 0.00 +0.151 HD ATOM 6 O LIG 1 -2.583 2.805 -0.840 0.00 0.00 -0.252 OA ATOM 7 C LIG 1 -0.153 1.328 -0.335 0.00 0.00 +0.266 C ATOM 8 O LIG 1 0.117 1.992 -1.329 0.00 0.00 -0.269 OA ATOM 9 C LIG 1 0.943 0.737 0.457 0.00 0.00 +0.122 A ATOM 10 C LIG 1 0.636 0.082 1.647 0.00 0.00 +0.145 A ATOM 11 C LIG 1 1.647 -0.432 2.476 0.00 0.00 +0.092 A ATOM 12 C LIG 1 2.985 -0.304 2.105 0.00 0.00 +0.128 A ATOM 13 C LIG 1 3.303 0.370 0.943 0.00 0.00 +0.058 A ATOM 14 C LIG 1 4.636 0.682 0.322 0.00 0.00 +0.117 C ATOM 15 C LIG 1 4.172 1.540 -0.842 0.00 0.00 +0.127 C ATOM 16 C LIG 1 4.936 2.367 -1.558 0.00 0.00 +0.090 C ATOM 17 C LIG 1 6.322 2.533 -1.075 0.00 0.00 +0.177 C ATOM 18 C LIG 1 6.537 2.471 0.420 0.00 0.00 +0.192 C ATOM 19 O LIG 1 7.210 2.784 -1.881 0.00 0.00 -0.291 OA ATOM 20 O LIG 1 2.790 1.494 -0.992 0.00 0.00 -0.458 OA ATOM 21 C LIG 1 5.334 -0.596 -0.156 0.00 0.00 +0.033 C ATOM 22 C LIG 1 5.589 1.541 1.158 0.00 0.00 +0.169 C ATOM 23 O LIG 1 5.642 1.468 2.389 0.00 0.00 -0.295 OA ATOM 24 C LIG 1 2.281 0.867 0.123 0.00 0.00 +0.152 A ATOM 25 O LIG 1 -0.648 -0.064 2.086 0.00 0.00 -0.446 OA ENDROOT BRANCH 18 26 ATOM 26 C LIG 1 7.979 2.239 0.802 0.00 0.00 +0.148 C ATOM 27 O LIG 1 8.623 3.098 1.412 0.00 0.00 -0.296 OA ATOM 28 C LIG 1 8.615 0.922 0.435 0.00 0.00 +0.087 C ENDBRANCH 18 26 BRANCH 1 30 ATOM 29 C LIG 1 -2.107 -2.350 1.011 0.00 0.00 +0.200 C ATOM 30 O LIG 1 -1.624 -1.244 0.261 0.00 0.00 -0.329 OA ENDBRANCH 1 30 BRANCH 12 31 ATOM 31 O LIG 1 3.978 -0.852 2.850 0.00 0.00 -0.506 OA ATOM 32 H LIG 1 3.656 -1.012 3.754 0.00 0.00 +0.292 HD ENDBRANCH 12 31 BRANCH 4 33 ATOM 33 C LIG 1 -4.758 1.236 -1.380 0.00 0.00 +0.148 C BRANCH 33 34 ATOM 34 C LIG 1 -5.809 0.182 -1.254 0.00 0.00 +0.008 A ATOM 35 S LIG 1 -6.758 0.072 0.164 0.00 0.00 -0.092 S ATOM 36 C LIG 1 -7.643 -1.280 -0.433 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -7.213 -1.646 -1.710 0.00 0.00 -0.011 A ATOM 38 C LIG 1 -7.846 -2.744 -2.341 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -8.874 -3.437 -1.693 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -9.284 -3.055 -0.424 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -8.679 -1.974 0.223 0.00 0.00 +0.015 A ATOM 42 C LIG 1 -6.153 -0.793 -2.165 0.00 0.00 +0.021 A ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 5