REMARK Name = BDB041611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.281 -0.915 -2.521 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.039 -0.913 -2.011 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.817 -0.378 -0.801 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.852 0.225 -0.086 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -4.166 0.280 -0.594 0.00 0.00 -0.027 A ATOM 6 C LIG 1 -4.347 -0.332 -1.843 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.513 -0.443 -0.265 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.584 -1.011 -0.908 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.717 -1.527 -2.003 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.716 -0.894 0.021 0.00 0.00 +0.043 A ATOM 11 C LIG 1 1.277 -0.274 1.187 0.00 0.00 -0.004 A ATOM 12 C LIG 1 2.152 -0.048 2.237 0.00 0.00 +0.013 A ATOM 13 C LIG 1 3.488 -0.445 2.062 0.00 0.00 +0.020 A ATOM 14 C LIG 1 3.933 -1.075 0.873 0.00 0.00 -0.032 A ATOM 15 C LIG 1 3.023 -1.307 -0.165 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.175 0.043 1.059 0.00 0.00 +0.152 C BRANCH 12 17 ATOM 17 S LIG 1 1.593 0.762 3.721 0.00 0.00 -0.128 S ATOM 18 C LIG 1 2.230 -0.379 4.980 0.00 0.00 +0.090 C ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 5.383 -1.495 0.730 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 N LIG 1 6.325 -0.376 0.855 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 7.712 -0.819 1.039 0.00 0.00 +0.088 C ATOM 22 C LIG 1 8.626 -0.723 -0.194 0.00 0.00 +0.000 C ATOM 23 C LIG 1 8.294 -1.782 -1.249 0.00 0.00 +0.009 C ATOM 24 C LIG 1 8.610 0.694 -0.794 0.00 0.00 +0.006 C ATOM 25 C LIG 1 7.389 1.510 -0.371 0.00 0.00 +0.016 C ATOM 26 C LIG 1 6.154 0.627 -0.206 0.00 0.00 +0.085 C ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 3 7 BRANCH 5 27 ATOM 27 C LIG 1 -5.359 1.013 0.239 0.00 0.00 +0.056 C ATOM 28 C LIG 1 -5.126 2.555 0.444 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -6.022 2.802 -0.794 0.00 0.00 -0.012 C ATOM 30 C LIG 1 -6.949 3.999 -0.731 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -6.664 1.419 -0.534 0.00 0.00 +0.022 C BRANCH 27 32 ATOM 32 C LIG 1 -5.672 0.189 1.573 0.00 0.00 +0.144 A ATOM 33 N LIG 1 -6.393 0.531 2.691 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -7.089 1.745 3.013 0.00 0.00 +0.151 C ATOM 35 C LIG 1 -6.334 -0.549 3.523 0.00 0.00 +0.224 A ATOM 36 N LIG 1 -5.633 -1.502 2.964 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -5.226 -1.044 1.739 0.00 0.00 -0.134 NA ENDBRANCH 27 32 ENDBRANCH 5 27 BRANCH 1 38 ATOM 38 N LIG 1 -3.534 -1.484 -3.787 0.00 0.00 -0.329 N ATOM 39 H LIG 1 -4.283 -2.163 -3.678 0.00 0.00 +0.147 HD BRANCH 38 41 ATOM 40 C LIG 1 -2.721 -2.647 -5.761 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -2.348 -2.087 -4.396 0.00 0.00 +0.099 C ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 8