REMARK Name = BDB001892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.306 2.493 -1.212 0.00 0.00 -0.279 N ATOM 2 C LIG 1 0.682 3.429 -0.899 0.00 0.00 +0.303 C ATOM 3 N LIG 1 1.954 3.087 -1.279 0.00 0.00 -0.299 N ATOM 4 H LIG 1 2.189 2.116 -1.159 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.447 4.500 -0.349 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 3.061 4.021 -1.123 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 3.532 4.201 0.325 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 4.222 2.979 0.885 0.00 0.00 -0.046 A ATOM 9 C LIG 1 3.484 2.012 1.577 0.00 0.00 +0.005 A ATOM 10 C LIG 1 4.109 0.897 2.133 0.00 0.00 +0.020 A ATOM 11 C LIG 1 5.488 0.746 2.001 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 6.264 -0.627 2.682 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 6.238 1.693 1.304 0.00 0.00 +0.020 A ATOM 14 C LIG 1 5.606 2.806 0.742 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -0.071 1.354 -2.150 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 -1.198 1.130 -3.181 0.00 0.00 +0.035 C BRANCH 16 17 ATOM 17 C LIG 1 -1.365 2.304 -4.144 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 C LIG 1 -2.508 2.026 -5.083 0.00 0.00 +0.305 C ATOM 19 O LIG 1 -3.647 2.429 -4.911 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -2.161 1.245 -6.127 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 -1.225 0.977 -6.125 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 22 ATOM 22 C LIG 1 0.278 0.052 -1.387 0.00 0.00 +0.131 C BRANCH 22 23 ATOM 23 N LIG 1 0.894 -0.977 -2.233 0.00 0.00 -0.283 N ATOM 24 C LIG 1 0.087 -2.024 -2.664 0.00 0.00 +0.302 C ATOM 25 N LIG 1 0.733 -2.986 -3.394 0.00 0.00 -0.299 N ATOM 26 H LIG 1 1.377 -2.595 -4.064 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -1.113 -2.075 -2.421 0.00 0.00 -0.253 OA BRANCH 23 28 ATOM 28 C LIG 1 2.358 -0.952 -2.349 0.00 0.00 +0.118 C BRANCH 28 29 ATOM 29 C LIG 1 3.031 -1.773 -1.257 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 4.518 -1.786 -1.469 0.00 0.00 +0.212 C ATOM 31 O LIG 1 5.149 -2.785 -1.796 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 5.152 -0.591 -1.289 0.00 0.00 -0.329 N ATOM 33 H LIG 1 4.768 0.075 -0.628 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 6.164 -0.657 -1.288 0.00 0.00 +0.145 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 BRANCH 25 35 ATOM 35 C LIG 1 -0.003 -4.138 -3.876 0.00 0.00 +0.106 C BRANCH 35 36 ATOM 36 C LIG 1 0.876 -5.082 -4.698 0.00 0.00 +0.023 C BRANCH 36 37 ATOM 37 C LIG 1 1.006 -4.676 -6.172 0.00 0.00 +0.036 C BRANCH 37 38 ATOM 38 C LIG 1 1.723 -3.368 -6.402 0.00 0.00 -0.047 A ATOM 39 C LIG 1 1.023 -2.251 -6.880 0.00 0.00 +0.003 A ATOM 40 C LIG 1 1.679 -1.039 -7.085 0.00 0.00 +0.000 A ATOM 41 C LIG 1 3.042 -0.933 -6.819 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.748 -2.036 -6.338 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.093 -3.250 -6.129 0.00 0.00 +0.003 A ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 1 15 BRANCH 1 44 ATOM 44 C LIG 1 -1.669 2.763 -0.683 0.00 0.00 +0.132 C BRANCH 44 45 ATOM 45 C LIG 1 -2.202 1.790 0.410 0.00 0.00 +0.095 C BRANCH 45 49 ATOM 46 N LIG 1 -1.289 -0.649 1.567 0.00 0.00 -0.299 N ATOM 47 H LIG 1 -2.293 -0.573 1.617 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 -0.578 0.500 1.786 0.00 0.00 +0.303 C ATOM 49 N LIG 1 -1.316 1.657 1.605 0.00 0.00 -0.279 N ATOM 50 O LIG 1 0.599 0.491 2.135 0.00 0.00 -0.253 OA BRANCH 49 51 ATOM 51 C LIG 1 -0.826 2.896 2.246 0.00 0.00 +0.132 C BRANCH 51 52 ATOM 52 C LIG 1 -0.916 2.925 3.803 0.00 0.00 +0.092 C BRANCH 52 53 ATOM 53 N LIG 1 -2.224 2.475 4.284 0.00 0.00 -0.295 N ATOM 54 H LIG 1 -2.436 1.503 4.110 0.00 0.00 +0.151 HD ATOM 55 C LIG 1 -3.316 3.285 4.215 0.00 0.00 +0.297 C ATOM 56 O LIG 1 -3.323 4.454 3.859 0.00 0.00 -0.253 OA ATOM 57 N LIG 1 -4.448 2.644 4.600 0.00 0.00 -0.313 N ATOM 58 H LIG 1 -5.248 3.263 4.669 0.00 0.00 +0.146 HD ATOM 59 H LIG 1 -4.338 2.017 5.385 0.00 0.00 +0.146 HD ENDBRANCH 52 53 BRANCH 52 60 ATOM 60 C LIG 1 0.193 2.136 4.513 0.00 0.00 +0.035 C BRANCH 60 61 ATOM 61 C LIG 1 0.300 2.497 5.992 0.00 0.00 +0.122 C BRANCH 61 62 ATOM 62 C LIG 1 1.371 1.671 6.644 0.00 0.00 +0.305 C ATOM 63 O LIG 1 1.422 0.454 6.688 0.00 0.00 -0.251 OA BRANCH 62 64 ATOM 64 O LIG 1 2.339 2.420 7.210 0.00 0.00 -0.481 OA ATOM 65 H LIG 1 2.961 1.769 7.593 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 52 60 ENDBRANCH 51 52 ENDBRANCH 49 51 BRANCH 46 66 ATOM 66 C LIG 1 -0.708 -1.960 1.783 0.00 0.00 +0.106 C BRANCH 66 67 ATOM 67 C LIG 1 -0.731 -2.350 3.260 0.00 0.00 +0.019 C BRANCH 67 68 ATOM 68 C LIG 1 0.015 -3.654 3.558 0.00 0.00 +0.004 C BRANCH 68 70 ATOM 69 C LIG 1 -1.964 -5.229 3.209 0.00 0.00 +0.007 C ATOM 70 C LIG 1 -0.515 -4.910 2.842 0.00 0.00 -0.017 C ATOM 71 C LIG 1 0.379 -6.107 3.178 0.00 0.00 +0.007 C ENDBRANCH 68 70 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 46 66 ENDBRANCH 45 49 BRANCH 45 72 ATOM 72 C LIG 1 -3.640 2.133 0.866 0.00 0.00 +0.024 C BRANCH 72 73 ATOM 73 C LIG 1 -4.686 2.094 -0.262 0.00 0.00 +0.003 C BRANCH 73 74 ATOM 74 C LIG 1 -5.080 3.501 -0.729 0.00 0.00 +0.015 C BRANCH 74 75 ATOM 75 C LIG 1 -5.963 3.460 -1.976 0.00 0.00 +0.077 C BRANCH 75 76 ATOM 76 N LIG 1 -6.339 4.818 -2.358 0.00 0.00 -0.330 NA ATOM 77 H LIG 1 -5.508 5.414 -2.359 0.00 0.00 +0.118 HD ATOM 78 H LIG 1 -6.671 4.807 -3.325 0.00 0.00 +0.118 HD ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 45 72 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 36