REMARK Name = BDB007622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.131 0.381 -2.682 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -1.287 -0.057 -1.384 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.498 0.018 -0.752 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.072 0.689 -3.405 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 2.625 -0.127 -3.120 0.00 0.00 -0.033 A ATOM 6 C LIG 1 1.312 -0.274 -2.643 0.00 0.00 +0.018 A ATOM 7 C LIG 1 0.272 0.504 -3.171 0.00 0.00 +0.037 A ATOM 8 C LIG 1 0.539 1.411 -4.204 0.00 0.00 +0.013 A ATOM 9 C LIG 1 1.838 1.560 -4.687 0.00 0.00 +0.001 A ATOM 10 C LIG 1 2.874 0.797 -4.146 0.00 0.00 +0.005 A BRANCH 5 11 ATOM 11 C LIG 1 3.748 -0.978 -2.562 0.00 0.00 +0.119 C BRANCH 11 15 ATOM 12 N LIG 1 6.476 -0.485 0.515 0.00 0.00 -0.299 NA ATOM 13 C LIG 1 5.045 -0.115 0.477 0.00 0.00 +0.100 C ATOM 14 C LIG 1 4.576 0.562 -0.834 0.00 0.00 +0.100 C ATOM 15 N LIG 1 4.884 -0.187 -2.070 0.00 0.00 -0.296 NA ATOM 16 C LIG 1 6.066 -1.056 -1.885 0.00 0.00 +0.100 C ATOM 17 C LIG 1 7.058 -0.504 -0.843 0.00 0.00 +0.100 C BRANCH 12 18 ATOM 18 C LIG 1 7.274 0.377 1.402 0.00 0.00 +0.099 C BRANCH 18 19 ATOM 19 C LIG 1 7.031 0.079 2.897 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 N LIG 1 7.834 0.952 3.758 0.00 0.00 -0.329 NA ATOM 21 H LIG 1 7.642 0.723 4.732 0.00 0.00 +0.118 HD ATOM 22 H LIG 1 7.540 1.919 3.630 0.00 0.00 +0.118 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 23 ATOM 23 C LIG 1 -2.592 -0.030 -0.744 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 -2.575 -0.845 0.551 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -1.643 -0.236 1.466 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -2.175 0.445 1.930 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -3.951 -0.959 1.243 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -4.368 0.333 1.839 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -5.360 1.040 0.997 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -6.768 0.486 1.054 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -7.199 -0.288 2.145 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -8.518 -0.761 2.185 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -9.410 -0.450 1.160 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.991 0.332 0.086 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.232 -0.662 3.239 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -7.679 0.801 0.034 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -4.939 0.166 3.190 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 11