REMARK Name = BDB022344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.160 -1.367 -0.742 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -2.421 -0.758 -0.645 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -3.270 -0.933 0.472 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -4.582 -0.226 0.574 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -5.380 -0.582 1.589 0.00 0.00 +0.093 A ATOM 6 C LIG 1 -5.007 -1.548 2.642 0.00 0.00 +0.253 A ATOM 7 N LIG 1 -3.738 -2.093 2.579 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -3.336 -3.020 3.625 0.00 0.00 +0.152 C ATOM 9 O LIG 1 -5.831 -1.795 3.521 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -2.862 -1.818 1.488 0.00 0.00 +0.054 A ATOM 11 C LIG 1 -1.611 -2.446 1.385 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -0.777 -2.224 0.285 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -0.386 -1.156 -1.900 0.00 0.00 -0.298 N ATOM 14 H LIG 1 -0.773 -0.444 -2.511 0.00 0.00 +0.154 HD BRANCH 13 19 ATOM 15 C LIG 1 3.603 -1.112 -4.822 0.00 0.00 +0.067 C ATOM 16 C LIG 1 2.907 -1.235 -3.499 0.00 0.00 +0.063 A ATOM 17 C LIG 1 1.537 -1.114 -3.373 0.00 0.00 +0.102 A ATOM 18 CL LIG 1 0.517 -0.778 -4.727 0.00 0.00 -0.078 Cl ATOM 19 C LIG 1 1.019 -1.250 -2.088 0.00 0.00 +0.147 A ATOM 20 N LIG 1 1.825 -1.496 -1.035 0.00 0.00 -0.198 NA ATOM 21 C LIG 1 3.148 -1.599 -1.222 0.00 0.00 +0.220 A ATOM 22 N LIG 1 3.707 -1.468 -2.435 0.00 0.00 -0.218 NA BRANCH 21 23 ATOM 23 N LIG 1 3.967 -1.863 -0.132 0.00 0.00 -0.300 N ATOM 24 C LIG 1 3.411 -1.616 1.197 0.00 0.00 +0.108 C ATOM 25 C LIG 1 3.557 -0.135 1.559 0.00 0.00 +0.032 C ATOM 26 C LIG 1 4.993 0.399 1.371 0.00 0.00 +0.078 C ATOM 27 C LIG 1 5.577 -0.024 0.010 0.00 0.00 +0.032 C ATOM 28 C LIG 1 5.378 -1.518 -0.263 0.00 0.00 +0.108 C BRANCH 26 29 ATOM 29 C LIG 1 5.915 -0.037 2.516 0.00 0.00 +0.218 C ATOM 30 N LIG 1 7.148 0.605 2.646 0.00 0.00 -0.307 N ATOM 31 C LIG 1 7.995 0.187 3.752 0.00 0.00 +0.131 C ATOM 32 C LIG 1 7.419 1.937 2.124 0.00 0.00 +0.131 C ATOM 33 O LIG 1 5.587 -0.953 3.274 0.00 0.00 -0.275 OA ENDBRANCH 26 29 ENDBRANCH 21 23 ENDBRANCH 13 19 ENDBRANCH 1 13 BRANCH 4 34 ATOM 34 N LIG 1 -4.865 0.740 -0.383 0.00 0.00 -0.331 N ATOM 35 H LIG 1 -4.032 1.191 -0.766 0.00 0.00 +0.147 HD BRANCH 34 36 ATOM 36 C LIG 1 -6.016 1.652 -0.582 0.00 0.00 +0.086 C ATOM 37 C LIG 1 -7.277 0.840 -0.907 0.00 0.00 +0.039 C ATOM 38 C LIG 1 -6.211 2.562 0.638 0.00 0.00 +0.039 C BRANCH 36 39 ATOM 39 C LIG 1 -5.693 2.587 -1.783 0.00 0.00 +0.151 A ATOM 40 N LIG 1 -4.391 2.689 -2.160 0.00 0.00 -0.238 NA ATOM 41 C LIG 1 -4.123 3.528 -3.179 0.00 0.00 +0.114 A ATOM 42 C LIG 1 -5.082 4.269 -3.826 0.00 0.00 +0.039 A ATOM 43 C LIG 1 -6.367 4.110 -3.365 0.00 0.00 +0.114 A ATOM 44 N LIG 1 -6.698 3.289 -2.351 0.00 0.00 -0.238 NA ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 4 34 TORSDOF 7