REMARK Name = BDB016747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.377 -1.363 -2.248 0.00 0.00 +0.093 A ATOM 2 C LIG 1 0.846 -1.189 -1.526 0.00 0.00 +0.027 A ATOM 3 C LIG 1 1.783 -1.938 -2.228 0.00 0.00 +0.067 A ATOM 4 C LIG 1 3.126 -2.050 -1.844 0.00 0.00 +0.031 A ATOM 5 C LIG 1 3.565 -1.355 -0.703 0.00 0.00 -0.041 A ATOM 6 C LIG 1 2.626 -0.588 0.008 0.00 0.00 +0.005 A ATOM 7 N LIG 1 1.101 -2.464 -3.288 0.00 0.00 -0.276 N ATOM 8 H LIG 1 1.468 -3.056 -4.023 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 1.282 -0.488 -0.387 0.00 0.00 +0.012 A ATOM 10 N LIG 1 -0.196 -2.128 -3.335 0.00 0.00 -0.173 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.992 -1.458 -0.216 0.00 0.00 +0.040 C ATOM 12 C LIG 1 5.923 -0.262 -0.233 0.00 0.00 +0.081 C ATOM 13 C LIG 1 6.811 0.040 0.941 0.00 0.00 -0.009 A ATOM 14 C LIG 1 6.884 1.436 1.076 0.00 0.00 +0.038 A ATOM 15 C LIG 1 7.617 2.067 2.060 0.00 0.00 +0.025 A ATOM 16 C LIG 1 8.312 1.253 2.956 0.00 0.00 +0.022 A ATOM 17 C LIG 1 8.256 -0.147 2.839 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 9.128 -1.122 3.959 0.00 0.00 -0.084 Cl ATOM 19 N LIG 1 6.127 2.039 0.072 0.00 0.00 -0.284 N ATOM 20 H LIG 1 6.037 3.031 -0.085 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 7.506 -0.764 1.831 0.00 0.00 +0.026 A ATOM 22 C LIG 1 5.549 1.102 -0.770 0.00 0.00 +0.228 C ATOM 23 O LIG 1 4.896 1.327 -1.775 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 6.163 -1.405 -1.175 0.00 0.00 +0.031 C ENDBRANCH 5 11 BRANCH 1 26 ATOM 25 C LIG 1 -2.155 -0.540 -0.724 0.00 0.00 +0.010 C ATOM 26 C LIG 1 -1.665 -0.812 -1.945 0.00 0.00 +0.031 C BRANCH 25 30 ATOM 27 C LIG 1 -6.053 1.067 0.084 0.00 0.00 -0.033 A ATOM 28 C LIG 1 -4.929 1.500 0.798 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -3.664 0.971 0.520 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -3.496 0.011 -0.485 0.00 0.00 -0.025 A ATOM 31 C LIG 1 -4.621 -0.431 -1.190 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -5.885 0.097 -0.914 0.00 0.00 +0.005 A BRANCH 27 33 ATOM 33 C LIG 1 -7.423 1.649 0.368 0.00 0.00 +0.119 C BRANCH 33 35 ATOM 34 C LIG 1 -9.765 1.240 0.737 0.00 0.00 +0.104 C ATOM 35 N LIG 1 -8.432 0.635 0.725 0.00 0.00 -0.304 NA ATOM 36 C LIG 1 -8.147 0.031 2.028 0.00 0.00 +0.104 C ENDBRANCH 33 35 ENDBRANCH 27 33 ENDBRANCH 25 30 ENDBRANCH 1 26 TORSDOF 5