REMARK Name = BDB039039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.682 0.247 2.169 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.046 0.494 0.965 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.653 0.077 0.848 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.935 0.614 -0.365 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.593 1.407 -1.333 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.896 1.911 -2.440 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.542 1.628 -2.642 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.905 0.822 -1.690 0.00 0.00 +0.070 A ATOM 9 N LIG 1 -0.396 0.346 -1.565 0.00 0.00 -0.319 N ATOM 10 C LIG 1 -0.451 -0.405 -0.402 0.00 0.00 +0.142 A ATOM 11 N LIG 1 0.729 -0.431 0.187 0.00 0.00 -0.227 NA ATOM 12 C LIG 1 5.046 1.764 -1.140 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.571 0.324 -0.579 0.00 0.00 +0.095 A ATOM 14 C LIG 1 5.769 0.735 -0.277 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.113 -0.158 3.176 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.615 -1.087 0.152 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -2.403 -0.454 1.114 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -3.518 -1.099 1.658 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -3.847 -2.404 1.266 0.00 0.00 -0.037 A ATOM 20 C LIG 1 -3.031 -3.051 0.327 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -1.914 -2.405 -0.210 0.00 0.00 +0.012 A BRANCH 19 22 ATOM 22 C LIG 1 -5.078 -3.079 1.827 0.00 0.00 +0.155 C BRANCH 22 23 ATOM 23 C LIG 1 -4.840 -4.390 2.552 0.00 0.00 +0.309 C ATOM 24 O LIG 1 -3.794 -5.018 2.595 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.967 -4.852 3.155 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.745 -4.272 3.052 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 28 ATOM 27 C LIG 1 7.706 0.267 3.346 0.00 0.00 +0.282 C ATOM 28 O LIG 1 7.019 0.506 2.118 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 -1.432 0.620 -2.559 0.00 0.00 +0.108 C ATOM 30 C LIG 1 -2.443 -0.496 -2.834 0.00 0.00 +0.033 C BRANCH 29 31 ATOM 31 C LIG 1 -2.085 2.005 -2.407 0.00 0.00 +0.168 C BRANCH 31 32 ATOM 32 N LIG 1 -2.965 2.182 -1.272 0.00 0.00 -0.268 N ATOM 33 N LIG 1 -2.531 2.871 -0.199 0.00 0.00 -0.178 NA ATOM 34 C LIG 1 -3.611 2.951 0.586 0.00 0.00 +0.154 A ATOM 35 C LIG 1 -4.730 2.327 0.011 0.00 0.00 +0.078 A ATOM 36 CL LIG 1 -6.274 2.199 0.686 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 -4.292 1.863 -1.204 0.00 0.00 +0.128 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 9 29 TORSDOF 8