REMARK Name = BDB031904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.323 2.061 -1.033 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.981 1.815 0.310 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.680 1.389 0.605 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.698 1.215 -0.359 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.461 0.779 0.360 0.00 0.00 +0.152 A ATOM 6 N LIG 1 -0.207 0.696 1.669 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 1.026 1.482 -1.701 0.00 0.00 +0.014 A ATOM 8 N LIG 1 1.078 1.061 1.786 0.00 0.00 -0.275 N ATOM 9 H LIG 1 1.492 1.065 2.710 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.328 1.904 -2.013 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.380 -2.008 -0.008 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.088 -0.824 -0.702 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.939 0.265 -0.583 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.937 1.648 -1.170 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.717 2.519 -1.395 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.208 2.272 -0.640 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.814 1.331 0.174 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.687 1.503 0.647 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.602 3.398 -0.893 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.458 1.910 -2.569 0.00 0.00 +0.031 C ATOM 21 C LIG 1 7.084 0.142 0.217 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.405 -1.006 0.910 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.534 -2.093 0.793 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.682 -4.227 0.503 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.465 -3.009 -0.198 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.628 0.509 -0.273 0.00 0.00 -0.293 N ATOM 27 H LIG 1 -1.664 0.634 -1.282 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.882 0.056 0.196 0.00 0.00 +0.095 A ATOM 29 C LIG 1 -3.942 -0.113 -0.712 0.00 0.00 +0.237 A ATOM 30 N LIG 1 -5.185 -0.528 -0.390 0.00 0.00 -0.206 NA ATOM 31 C LIG 1 -5.409 -0.808 0.923 0.00 0.00 +0.132 A ATOM 32 C LIG 1 -4.438 -0.680 1.920 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -4.700 -1.011 3.359 0.00 0.00 +0.046 C ATOM 34 C LIG 1 -3.162 -0.243 1.529 0.00 0.00 +0.034 A BRANCH 31 35 ATOM 35 C LIG 1 -6.783 -1.325 1.242 0.00 0.00 +0.265 C ATOM 36 N LIG 1 -7.902 -0.647 0.743 0.00 0.00 -0.302 N ATOM 37 C LIG 1 -7.840 0.598 -0.007 0.00 0.00 +0.132 C ATOM 38 C LIG 1 -9.207 -1.274 0.848 0.00 0.00 +0.132 C ATOM 39 O LIG 1 -6.878 -2.338 1.936 0.00 0.00 -0.268 OA ENDBRANCH 31 35 BRANCH 29 40 ATOM 40 O LIG 1 -3.654 0.189 -2.038 0.00 0.00 -0.478 OA ATOM 41 C LIG 1 -4.738 -0.085 -2.920 0.00 0.00 +0.279 C ENDBRANCH 29 40 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6