REMARK Name = BDB011864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.777 0.092 1.253 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -0.093 1.199 0.626 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.191 1.713 1.572 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -0.622 0.919 -0.722 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -1.105 1.972 -1.529 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -2.082 1.823 -2.265 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.755 -0.435 -1.210 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -0.942 -1.586 -0.406 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -1.018 -2.849 -1.040 0.00 0.00 +0.026 A ATOM 10 C LIG 1 -0.924 -2.995 -2.424 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -0.743 -1.874 -3.219 0.00 0.00 +0.054 A ATOM 12 N LIG 1 -1.091 -1.562 1.020 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -0.655 -0.617 -2.615 0.00 0.00 +0.044 A ATOM 14 C LIG 1 -0.122 -0.989 1.839 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.072 -1.361 2.999 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 2.782 0.290 -0.213 0.00 0.00 +0.231 C ATOM 17 N LIG 1 1.819 -0.485 0.396 0.00 0.00 -0.301 N ATOM 18 H LIG 1 1.994 -1.476 0.502 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 2.740 1.521 -0.188 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 3.854 -0.491 -1.028 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 N LIG 1 4.850 0.476 -1.540 0.00 0.00 -0.306 NA ATOM 22 H LIG 1 4.397 1.394 -1.610 0.00 0.00 +0.123 HD BRANCH 21 24 ATOM 23 C LIG 1 6.395 1.123 -3.310 0.00 0.00 +0.020 C ATOM 24 C LIG 1 5.375 0.093 -2.849 0.00 0.00 +0.078 C ENDBRANCH 21 24 ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 C LIG 1 4.548 -1.599 -0.217 0.00 0.00 +0.025 C ATOM 26 C LIG 1 5.287 -1.103 1.020 0.00 0.00 +0.006 C ENDBRANCH 20 25 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 11 27 ATOM 27 C LIG 1 -0.617 -2.014 -4.640 0.00 0.00 +0.099 C ATOM 28 N LIG 1 -0.495 -2.168 -5.784 0.00 0.00 -0.191 NA ENDBRANCH 11 27 BRANCH 5 29 ATOM 29 C LIG 1 -0.373 3.287 -1.449 0.00 0.00 +0.261 C BRANCH 29 30 ATOM 30 S LIG 1 -0.188 3.961 -3.081 0.00 0.00 -0.025 S ATOM 31 O LIG 1 0.475 2.977 -3.917 0.00 0.00 -0.174 OA ATOM 32 O LIG 1 -1.426 4.599 -3.485 0.00 0.00 -0.174 OA ATOM 33 C LIG 1 0.984 5.267 -2.812 0.00 0.00 +0.194 C ENDBRANCH 29 30 ENDBRANCH 5 29 BRANCH 12 34 ATOM 34 C LIG 1 -2.026 -2.523 1.650 0.00 0.00 +0.149 C BRANCH 34 35 ATOM 35 C LIG 1 -3.021 -1.879 2.618 0.00 0.00 -0.019 A ATOM 36 C LIG 1 -3.998 -0.940 2.138 0.00 0.00 -0.013 A ATOM 37 C LIG 1 -4.849 -0.294 3.070 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -5.786 0.663 2.643 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -5.916 0.991 1.296 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -5.120 0.353 0.360 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -4.762 -0.609 4.428 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -3.863 -1.567 4.882 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -4.187 -0.602 0.774 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -3.000 -2.222 3.995 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -2.083 -3.274 4.566 0.00 0.00 +0.044 C ENDBRANCH 34 35 ENDBRANCH 12 34 TORSDOF 10