REMARK Name = BDB047414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.315 -0.225 -2.024 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.041 0.134 -0.696 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -0.181 -0.178 -0.075 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.175 -0.851 -0.774 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.932 -1.197 -2.099 0.00 0.00 +0.047 A ATOM 6 C LIG 1 0.290 -0.888 -2.713 0.00 0.00 +0.027 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.488 1.088 -2.048 0.00 0.00 +0.121 C ATOM 8 N LIG 1 2.555 0.120 -2.679 0.00 0.00 -0.264 N ATOM 9 C LIG 1 3.000 -0.569 -3.826 0.00 0.00 +0.234 C ATOM 10 O LIG 1 2.556 -1.654 -4.213 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 4.025 0.150 -4.723 0.00 0.00 +0.178 C ATOM 12 N LIG 1 4.939 1.074 -4.032 0.00 0.00 -0.306 NA ATOM 13 H LIG 1 5.426 1.634 -4.731 0.00 0.00 +0.122 HD ATOM 14 C LIG 1 4.177 1.935 -3.136 0.00 0.00 +0.106 C BRANCH 7 15 ATOM 15 C LIG 1 4.561 0.377 -1.176 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 4.155 0.264 0.196 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 4.487 1.404 0.990 0.00 0.00 +0.195 C BRANCH 17 20 ATOM 18 C LIG 1 7.872 0.200 2.296 0.00 0.00 +0.120 A ATOM 19 C LIG 1 6.541 0.214 1.870 0.00 0.00 +0.051 A ATOM 20 C LIG 1 5.932 1.398 1.424 0.00 0.00 -0.018 A ATOM 21 C LIG 1 6.678 2.583 1.433 0.00 0.00 +0.006 A ATOM 22 C LIG 1 8.007 2.575 1.857 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.604 1.387 2.287 0.00 0.00 +0.045 A BRANCH 18 25 ATOM 24 C LIG 1 9.691 -1.102 3.103 0.00 0.00 +0.277 C ATOM 25 O LIG 1 8.331 -1.025 2.696 0.00 0.00 -0.495 OA ENDBRANCH 18 25 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 4 26 ATOM 26 O LIG 1 -2.405 -1.207 -0.306 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 -2.698 -1.027 1.081 0.00 0.00 +0.231 C BRANCH 27 28 ATOM 28 C LIG 1 -3.273 0.363 1.352 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 -4.598 0.591 0.632 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 O LIG 1 -5.585 -0.271 1.196 0.00 0.00 -0.375 OA BRANCH 30 31 ATOM 31 C LIG 1 -6.844 -0.130 0.530 0.00 0.00 +0.198 C BRANCH 31 32 ATOM 32 C LIG 1 -7.902 -1.037 1.122 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -9.234 -0.939 0.669 0.00 0.00 +0.125 A ATOM 34 C LIG 1 -10.214 -1.782 1.207 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -9.880 -2.722 2.184 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -8.567 -2.829 2.629 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.584 -1.994 2.100 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 O LIG 1 -9.464 0.008 -0.297 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 -10.789 0.116 -0.802 0.00 0.00 +0.277 C ENDBRANCH 33 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 14