REMARK Name = BDB004281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.470 -0.412 -1.287 0.00 0.00 -0.301 NA ATOM 2 C LIG 1 0.021 -0.584 -1.569 0.00 0.00 +0.092 C ATOM 3 C LIG 1 -0.182 0.916 -1.199 0.00 0.00 -0.001 C ATOM 4 C LIG 1 -1.160 1.647 -2.135 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -1.994 2.662 -1.359 0.00 0.00 +0.106 C ATOM 6 N LIG 1 -2.727 1.989 -0.283 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -1.944 1.086 0.583 0.00 0.00 +0.106 C ATOM 8 C LIG 1 -0.448 1.187 0.293 0.00 0.00 +0.028 C ATOM 9 C LIG 1 1.323 1.036 -1.589 0.00 0.00 +0.092 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.082 1.671 -0.413 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -4.843 1.334 0.718 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.202 1.003 0.633 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.861 0.998 -0.600 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -6.120 1.337 -1.737 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -4.760 1.672 -1.639 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -8.331 0.612 -0.732 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -8.555 -0.921 -0.821 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.066 -1.186 -0.838 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -10.778 -0.659 0.283 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -10.456 0.620 0.645 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.358 1.236 1.515 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.134 2.540 1.935 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -10.020 3.243 1.497 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.112 2.620 0.637 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.299 1.287 0.226 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -7.797 -1.793 0.181 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -8.209 -1.978 1.508 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -7.471 -2.778 2.386 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.306 -3.404 1.953 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -5.875 -3.229 0.642 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.613 -2.432 -0.235 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -12.044 3.105 2.779 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -11.763 4.014 2.974 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.264 -1.111 -2.305 0.00 0.00 +0.088 C BRANCH 34 38 ATOM 35 N LIG 1 6.245 -0.989 -0.556 0.00 0.00 -0.330 N ATOM 36 C LIG 1 5.978 -0.057 -1.665 0.00 0.00 +0.105 C ATOM 37 C LIG 1 4.479 0.141 -1.903 0.00 0.00 +0.024 C ATOM 38 C LIG 1 3.764 -1.211 -1.961 0.00 0.00 +0.006 C ATOM 39 C LIG 1 4.020 -2.029 -0.680 0.00 0.00 +0.024 C ATOM 40 C LIG 1 5.091 -1.427 0.233 0.00 0.00 +0.105 C BRANCH 35 44 ATOM 41 C LIG 1 10.112 -0.655 1.250 0.00 0.00 +0.038 A ATOM 42 C LIG 1 9.934 -0.626 -0.137 0.00 0.00 +0.025 A ATOM 43 C LIG 1 8.658 -0.730 -0.717 0.00 0.00 +0.025 A ATOM 44 C LIG 1 7.497 -0.865 0.054 0.00 0.00 +0.030 A ATOM 45 C LIG 1 7.681 -0.890 1.439 0.00 0.00 +0.025 A ATOM 46 C LIG 1 8.956 -0.780 2.025 0.00 0.00 +0.025 A BRANCH 41 53 ATOM 47 O LIG 1 15.064 0.559 3.144 0.00 0.00 -0.275 OA ATOM 48 C LIG 1 14.004 0.103 2.724 0.00 0.00 +0.222 C ATOM 49 N LIG 1 12.955 -0.161 3.561 0.00 0.00 -0.240 N ATOM 50 H LIG 1 13.095 0.150 4.512 0.00 0.00 +0.159 HD ATOM 51 C LIG 1 11.634 -0.172 3.169 0.00 0.00 +0.313 C ATOM 52 O LIG 1 10.793 0.209 3.978 0.00 0.00 -0.252 OA ATOM 53 N LIG 1 11.419 -0.561 1.839 0.00 0.00 -0.255 N ATOM 54 C LIG 1 12.583 -1.066 1.113 0.00 0.00 +0.124 C ATOM 55 C LIG 1 13.745 -0.108 1.261 0.00 0.00 +0.115 C ENDBRANCH 41 53 ENDBRANCH 35 44 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 8