REMARK Name = BDB047021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.138 -0.145 1.968 0.00 0.00 -0.043 A ATOM 2 C LIG 1 -1.959 -0.889 3.141 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.675 -1.200 3.594 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.454 -0.770 2.894 0.00 0.00 +0.121 A ATOM 5 C LIG 1 0.284 -0.022 1.731 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.003 0.291 1.274 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -3.528 0.185 1.471 0.00 0.00 +0.094 C BRANCH 7 8 ATOM 8 C LIG 1 -4.182 -0.809 0.472 0.00 0.00 +0.207 C ATOM 9 C LIG 1 -4.151 -2.243 1.036 0.00 0.00 +0.068 C BRANCH 8 10 ATOM 10 C LIG 1 -3.428 -0.841 -0.884 0.00 0.00 +0.349 C ATOM 11 O LIG 1 -3.252 -1.821 -1.596 0.00 0.00 -0.246 OA BRANCH 10 12 ATOM 12 O LIG 1 -3.001 0.365 -1.316 0.00 0.00 -0.478 OA ATOM 13 H LIG 1 -2.659 0.180 -2.216 0.00 0.00 +0.295 HD ENDBRANCH 10 12 ENDBRANCH 8 10 BRANCH 8 14 ATOM 14 O LIG 1 -5.596 -0.496 0.434 0.00 0.00 -0.474 OA BRANCH 14 19 ATOM 15 C LIG 1 -7.431 2.523 -3.984 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -6.915 1.727 -2.821 0.00 0.00 -0.050 A ATOM 17 C LIG 1 -6.889 0.327 -2.881 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -6.441 -0.418 -1.789 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -6.004 0.237 -0.640 0.00 0.00 +0.122 A ATOM 20 C LIG 1 -6.066 1.624 -0.549 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -6.517 2.368 -1.641 0.00 0.00 +0.007 A ENDBRANCH 14 19 ENDBRANCH 8 14 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 O LIG 1 1.643 -1.152 3.449 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 2.857 -0.711 2.834 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 3.285 -1.668 1.725 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 4.564 -1.254 1.099 0.00 0.00 +0.086 A ATOM 26 C LIG 1 5.826 -1.793 1.233 0.00 0.00 +0.126 A ATOM 27 C LIG 1 6.401 -2.920 1.987 0.00 0.00 +0.088 C ATOM 28 O LIG 1 6.678 -1.062 0.455 0.00 0.00 -0.440 OA ATOM 29 C LIG 1 5.882 -0.103 -0.118 0.00 0.00 +0.228 A ATOM 30 N LIG 1 4.613 -0.177 0.242 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 6.534 0.845 -1.018 0.00 0.00 +0.037 A ATOM 32 C LIG 1 5.773 1.850 -1.635 0.00 0.00 +0.013 A ATOM 33 C LIG 1 6.368 2.771 -2.501 0.00 0.00 +0.001 A ATOM 34 C LIG 1 7.735 2.699 -2.761 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.506 1.708 -2.156 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.909 0.787 -1.291 0.00 0.00 +0.013 A ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11