REMARK Name = BDB004975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.999 -0.285 -0.559 0.00 0.00 +0.119 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.419 0.183 -0.861 0.00 0.00 -0.024 A ATOM 3 C LIG 1 1.455 -0.115 0.047 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.768 0.303 -0.186 0.00 0.00 +0.034 A ATOM 5 C LIG 1 3.047 1.042 -1.341 0.00 0.00 +0.023 A ATOM 6 C LIG 1 2.033 1.357 -2.244 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.727 0.934 -2.005 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.847 0.038 0.685 0.00 0.00 -0.281 N ATOM 9 H LIG 1 4.745 0.392 0.384 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 3.824 -0.717 1.844 0.00 0.00 +0.248 C ATOM 11 O LIG 1 2.875 -1.346 2.294 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 5.120 -0.779 2.577 0.00 0.00 +0.037 A ATOM 13 C LIG 1 5.463 -1.973 3.226 0.00 0.00 +0.014 A ATOM 14 C LIG 1 6.668 -2.071 3.927 0.00 0.00 +0.016 A ATOM 15 C LIG 1 7.523 -0.972 3.986 0.00 0.00 +0.018 A ATOM 16 BR LIG 1 9.152 -1.102 4.935 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 7.182 0.227 3.359 0.00 0.00 +0.016 A ATOM 18 C LIG 1 5.978 0.327 2.657 0.00 0.00 +0.014 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 -1.766 0.832 -0.006 0.00 0.00 -0.320 N ATOM 20 H LIG 1 -1.525 1.003 0.960 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 -2.365 1.863 -0.704 0.00 0.00 +0.130 A ATOM 22 C LIG 1 -2.804 3.131 -0.019 0.00 0.00 +0.037 A ATOM 23 C LIG 1 -2.465 3.407 1.254 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -2.901 4.669 1.935 0.00 0.00 +0.033 C ATOM 25 C LIG 1 -4.112 5.335 1.274 0.00 0.00 +0.046 C ATOM 26 C LIG 1 -4.205 5.111 -0.217 0.00 0.00 +0.040 C ATOM 27 C LIG 1 -3.585 4.068 -0.815 0.00 0.00 +0.084 A ATOM 28 N LIG 1 -3.661 3.838 -2.166 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 -3.181 2.743 -2.659 0.00 0.00 +0.223 A ATOM 30 N LIG 1 -2.571 1.731 -1.981 0.00 0.00 -0.220 NA BRANCH 26 31 ATOM 31 C LIG 1 -5.054 6.120 -0.921 0.00 0.00 +0.240 C ATOM 32 O LIG 1 -5.815 6.865 -0.311 0.00 0.00 -0.271 OA ATOM 33 N LIG 1 -4.929 6.208 -2.267 0.00 0.00 -0.326 N ATOM 34 H LIG 1 -5.578 6.795 -2.768 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 -4.436 5.470 -2.763 0.00 0.00 +0.145 HD ENDBRANCH 26 31 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 1 36 ATOM 36 C LIG 1 -1.711 -1.042 -1.714 0.00 0.00 +0.137 C BRANCH 36 38 ATOM 37 C LIG 1 -1.543 -3.394 -1.054 0.00 0.00 +0.403 C ATOM 38 N LIG 1 -1.192 -2.398 -1.952 0.00 0.00 -0.268 N ATOM 39 C LIG 1 -0.071 -2.552 -2.864 0.00 0.00 +0.135 C ATOM 40 O LIG 1 -2.360 -3.239 -0.154 0.00 0.00 -0.226 OA BRANCH 37 41 ATOM 41 O LIG 1 -0.865 -4.553 -1.272 0.00 0.00 -0.448 OA BRANCH 41 43 ATOM 42 C LIG 1 0.067 -6.556 -0.377 0.00 0.00 +0.052 C ATOM 43 C LIG 1 -1.152 -5.641 -0.374 0.00 0.00 +0.172 C ATOM 44 C LIG 1 -2.388 -6.390 -0.858 0.00 0.00 +0.052 C ENDBRANCH 41 43 ENDBRANCH 37 41 ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 10