REMARK Name = BDB045197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.215 -1.296 -1.095 0.00 0.00 +0.143 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.675 0.597 1.987 0.00 0.00 +0.108 A ATOM 3 C LIG 1 1.208 -0.596 2.479 0.00 0.00 +0.134 A ATOM 4 CL LIG 1 0.936 -1.249 4.018 0.00 0.00 -0.062 Cl ATOM 5 N LIG 1 0.975 -1.392 1.403 0.00 0.00 -0.331 N ATOM 6 H LIG 1 0.630 -2.346 1.409 0.00 0.00 +0.168 HD ATOM 7 C LIG 1 1.298 -0.672 0.272 0.00 0.00 +0.130 A ATOM 8 N LIG 1 1.728 0.531 0.606 0.00 0.00 -0.229 NA BRANCH 2 12 ATOM 9 C LIG 1 3.151 3.976 4.151 0.00 0.00 +0.036 A ATOM 10 C LIG 1 3.763 3.552 2.973 0.00 0.00 +0.024 A ATOM 11 C LIG 1 3.259 2.453 2.268 0.00 0.00 +0.012 A ATOM 12 C LIG 1 2.141 1.751 2.733 0.00 0.00 +0.003 A ATOM 13 C LIG 1 1.513 2.191 3.901 0.00 0.00 +0.012 A ATOM 14 C LIG 1 2.015 3.295 4.604 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 4.735 5.811 4.743 0.00 0.00 +0.404 C ATOM 16 N LIG 1 3.613 5.051 4.928 0.00 0.00 -0.251 N ATOM 17 H LIG 1 3.101 5.290 5.767 0.00 0.00 +0.158 HD ATOM 18 O LIG 1 5.556 5.742 3.841 0.00 0.00 -0.226 OA BRANCH 15 20 ATOM 19 C LIG 1 5.971 7.534 5.734 0.00 0.00 +0.282 C ATOM 20 O LIG 1 4.813 6.698 5.774 0.00 0.00 -0.453 OA ENDBRANCH 15 20 ENDBRANCH 9 16 ENDBRANCH 2 12 ENDBRANCH 1 7 BRANCH 1 21 ATOM 21 N LIG 1 -0.180 -1.584 -1.412 0.00 0.00 -0.302 N ATOM 22 H LIG 1 -0.706 -0.838 -1.851 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -0.837 -2.664 -0.893 0.00 0.00 +0.237 C ATOM 24 O LIG 1 -0.325 -3.474 -0.129 0.00 0.00 -0.271 OA BRANCH 23 25 ATOM 25 C LIG 1 -2.251 -2.761 -1.328 0.00 0.00 +0.068 C ATOM 26 C LIG 1 -3.030 -3.717 -0.797 0.00 0.00 +0.015 C BRANCH 26 27 ATOM 27 C LIG 1 -4.416 -3.906 -1.226 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -4.851 -4.806 -2.223 0.00 0.00 +0.076 A ATOM 29 C LIG 1 -6.224 -4.829 -2.563 0.00 0.00 +0.030 A ATOM 30 C LIG 1 -7.144 -3.989 -1.929 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -6.709 -3.116 -0.943 0.00 0.00 +0.042 A ATOM 32 CL LIG 1 -7.837 -2.076 -0.163 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -5.361 -3.069 -0.593 0.00 0.00 +0.030 A BRANCH 28 34 ATOM 34 N LIG 1 -3.992 -5.697 -2.933 0.00 0.00 -0.200 N ATOM 35 N LIG 1 -4.459 -6.436 -3.975 0.00 0.00 -0.039 NA ATOM 36 N LIG 1 -3.424 -7.104 -4.457 0.00 0.00 -0.023 NA ATOM 37 N LIG 1 -2.297 -6.847 -3.731 0.00 0.00 -0.116 NA ATOM 38 C LIG 1 -2.661 -6.008 -2.788 0.00 0.00 +0.250 A ENDBRANCH 28 34 ENDBRANCH 26 27 ENDBRANCH 23 25 ENDBRANCH 1 21 BRANCH 1 39 ATOM 39 C LIG 1 1.932 -0.483 -2.199 0.00 0.00 +0.065 C BRANCH 39 40 ATOM 40 C LIG 1 1.113 0.594 -2.879 0.00 0.00 -0.045 A ATOM 41 C LIG 1 0.500 0.337 -4.114 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -0.262 1.321 -4.748 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -0.423 2.567 -4.150 0.00 0.00 +0.000 A ATOM 44 C LIG 1 0.178 2.832 -2.923 0.00 0.00 +0.000 A ATOM 45 C LIG 1 0.945 1.852 -2.291 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 10