REMARK Name = BDB023847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.542 -0.134 -2.005 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.040 -0.703 -0.865 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.102 0.070 -0.431 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.813 -0.341 0.766 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.272 -1.492 1.313 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -3.733 -2.104 2.529 0.00 0.00 +0.133 C ATOM 7 C LIG 1 -3.112 -3.509 2.502 0.00 0.00 -0.010 C ATOM 8 C LIG 1 -2.790 -4.006 3.912 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -4.062 -4.502 1.811 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.830 -3.321 1.663 0.00 0.00 +0.082 C ATOM 11 C LIG 1 -2.170 -2.157 0.782 0.00 0.00 +0.115 A ATOM 12 O LIG 1 -4.776 0.257 1.233 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -3.245 1.156 -1.335 0.00 0.00 +0.018 A ATOM 14 N LIG 1 -1.523 -1.817 -0.290 0.00 0.00 -0.216 NA ATOM 15 C LIG 1 -2.262 1.000 -2.299 0.00 0.00 +0.097 A ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -4.171 2.271 -1.324 0.00 0.00 +0.031 A ATOM 17 C LIG 1 -4.977 2.575 -2.409 0.00 0.00 +0.178 A ATOM 18 O LIG 1 -5.033 1.919 -3.602 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 -6.046 2.671 -4.295 0.00 0.00 +0.467 C ATOM 20 O LIG 1 -6.569 3.773 -3.523 0.00 0.00 -0.449 OA ATOM 21 C LIG 1 -5.856 3.632 -2.368 0.00 0.00 +0.209 A ATOM 22 C LIG 1 -5.983 4.450 -1.259 0.00 0.00 +0.175 A ATOM 23 C LIG 1 -5.182 4.184 -0.142 0.00 0.00 +0.082 A ATOM 24 C LIG 1 -4.282 3.090 -0.186 0.00 0.00 +0.029 A BRANCH 23 25 ATOM 25 C LIG 1 -5.202 4.993 1.112 0.00 0.00 +0.245 C ATOM 26 O LIG 1 -4.401 4.800 2.019 0.00 0.00 -0.270 OA ATOM 27 N LIG 1 -6.143 5.974 1.219 0.00 0.00 -0.325 N ATOM 28 H LIG 1 -6.136 6.566 2.036 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -6.757 6.194 0.440 0.00 0.00 +0.145 HD ENDBRANCH 23 25 BRANCH 22 30 ATOM 30 O LIG 1 -6.880 5.483 -1.305 0.00 0.00 -0.503 OA ATOM 31 H LIG 1 -7.306 5.434 -2.184 0.00 0.00 +0.292 HD ENDBRANCH 22 30 ENDBRANCH 13 16 BRANCH 1 32 ATOM 32 C LIG 1 -0.422 -0.646 -2.780 0.00 0.00 +0.219 C BRANCH 32 35 ATOM 33 N LIG 1 1.063 0.268 -1.033 0.00 0.00 -0.283 N ATOM 34 H LIG 1 0.265 0.862 -0.817 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 0.925 -0.636 -2.071 0.00 0.00 +0.237 C ATOM 36 O LIG 1 1.832 -1.353 -2.498 0.00 0.00 -0.274 OA BRANCH 33 43 ATOM 37 C LIG 1 4.407 -0.087 0.637 0.00 0.00 +0.126 A ATOM 38 N LIG 1 4.325 0.888 1.565 0.00 0.00 -0.203 NA ATOM 39 C LIG 1 3.200 1.633 1.623 0.00 0.00 +0.235 A ATOM 40 F LIG 1 3.168 2.592 2.562 0.00 0.00 -0.182 F ATOM 41 C LIG 1 2.110 1.464 0.788 0.00 0.00 +0.116 A ATOM 42 CL LIG 1 0.714 2.468 0.949 0.00 0.00 -0.077 Cl ATOM 43 C LIG 1 2.178 0.458 -0.176 0.00 0.00 +0.060 A ATOM 44 C LIG 1 3.335 -0.325 -0.231 0.00 0.00 +0.068 A BRANCH 37 47 ATOM 45 C LIG 1 6.589 0.024 -1.496 0.00 0.00 +0.029 C ATOM 46 C LIG 1 6.136 -1.224 -0.731 0.00 0.00 +0.086 C ATOM 47 N LIG 1 5.557 -0.879 0.593 0.00 0.00 -0.310 N ATOM 48 C LIG 1 6.544 -0.603 1.657 0.00 0.00 +0.122 C ATOM 49 C LIG 1 7.591 -1.735 1.751 0.00 0.00 +0.103 C ATOM 50 N LIG 1 8.279 -2.075 0.491 0.00 0.00 -0.302 NA ATOM 51 C LIG 1 9.310 -1.108 0.144 0.00 0.00 +0.105 C ATOM 52 C LIG 1 7.277 -2.278 -0.571 0.00 0.00 +0.106 C ENDBRANCH 37 47 ENDBRANCH 33 43 ENDBRANCH 32 35 ENDBRANCH 1 32 TORSDOF 7