REMARK Name = BDB039500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.665 0.570 0.128 0.00 0.00 +0.074 A ATOM 2 N LIG 1 -0.761 1.792 -0.446 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -2.005 2.312 -0.452 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -3.163 1.731 0.061 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -4.231 2.645 -0.192 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -3.706 3.740 -0.846 0.00 0.00 +0.088 A ATOM 7 C LIG 1 -3.049 0.465 0.668 0.00 0.00 -0.021 A ATOM 8 N LIG 1 -2.363 3.527 -0.973 0.00 0.00 -0.329 N ATOM 9 C LIG 1 -1.756 -0.097 0.691 0.00 0.00 +0.034 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 5.355 -0.169 0.220 0.00 0.00 -0.282 N ATOM 11 C LIG 1 4.701 -1.387 0.147 0.00 0.00 +0.248 C ATOM 12 O LIG 1 5.180 -2.502 0.143 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 3.264 -1.095 0.117 0.00 0.00 +0.042 A ATOM 14 C LIG 1 3.098 0.279 0.246 0.00 0.00 -0.017 A ATOM 15 C LIG 1 1.827 0.831 0.251 0.00 0.00 +0.016 A ATOM 16 C LIG 1 0.699 -0.011 0.126 0.00 0.00 +0.001 A ATOM 17 C LIG 1 0.914 -1.409 -0.010 0.00 0.00 +0.011 A ATOM 18 C LIG 1 2.199 -1.963 -0.011 0.00 0.00 +0.014 A ATOM 19 C LIG 1 4.426 0.942 0.378 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 9.259 -3.298 0.941 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 8.523 -2.333 0.746 0.00 0.00 +0.219 C ATOM 22 N LIG 1 8.069 -1.582 1.798 0.00 0.00 -0.255 N ATOM 23 H LIG 1 8.326 -1.921 2.714 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 7.218 -0.507 1.776 0.00 0.00 +0.240 C ATOM 25 O LIG 1 6.790 -0.024 2.826 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 6.789 0.015 0.405 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.672 -0.481 -0.737 0.00 0.00 +0.041 C ATOM 28 C LIG 1 8.065 -1.944 -0.637 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 1 16 BRANCH 8 29 ATOM 29 C LIG 1 -1.436 4.461 -1.647 0.00 0.00 +0.089 C ATOM 30 C LIG 1 -1.438 5.948 -1.379 0.00 0.00 +0.027 C ATOM 31 C LIG 1 -0.287 5.110 -0.911 0.00 0.00 +0.027 C ENDBRANCH 8 29 BRANCH 7 32 ATOM 32 C LIG 1 -4.207 -0.293 1.279 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 N LIG 1 -4.440 -1.602 0.645 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 -4.817 -1.465 -0.772 0.00 0.00 +0.087 C ATOM 35 C LIG 1 -5.558 -2.694 -1.289 0.00 0.00 +0.046 C ATOM 36 C LIG 1 -6.883 -2.870 -0.548 0.00 0.00 +0.117 C ATOM 37 C LIG 1 -6.815 -2.378 0.898 0.00 0.00 +0.046 C ATOM 38 C LIG 1 -5.382 -2.425 1.424 0.00 0.00 +0.087 C BRANCH 36 39 ATOM 39 O LIG 1 -7.253 -4.248 -0.558 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 -7.272 -4.541 -1.486 0.00 0.00 +0.210 HD ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 7 32 TORSDOF 6