REMARK Name = BDB004951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.124 0.090 -2.477 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.192 -0.930 -2.244 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.712 -1.334 -3.240 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -0.679 -0.691 -4.484 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.248 0.322 -4.725 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.146 0.710 -3.726 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.969 1.389 -1.375 0.00 0.00 +0.252 C ATOM 8 N LIG 1 1.981 0.426 -1.411 0.00 0.00 -0.281 N ATOM 9 H LIG 1 1.853 -0.103 -0.555 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 3.272 2.126 -2.309 0.00 0.00 -0.270 OA BRANCH 7 14 ATOM 11 C LIG 1 5.266 2.011 2.240 0.00 0.00 +0.124 A ATOM 12 C LIG 1 4.290 1.008 2.224 0.00 0.00 +0.092 A ATOM 13 C LIG 1 3.513 0.756 1.081 0.00 0.00 +0.136 A ATOM 14 C LIG 1 3.723 1.536 -0.075 0.00 0.00 +0.079 A ATOM 15 C LIG 1 4.709 2.542 -0.043 0.00 0.00 +0.020 A ATOM 16 C LIG 1 5.474 2.779 1.102 0.00 0.00 +0.046 A BRANCH 11 18 ATOM 17 C LIG 1 6.935 3.145 3.501 0.00 0.00 +0.277 C ATOM 18 O LIG 1 5.939 2.132 3.425 0.00 0.00 -0.495 OA ENDBRANCH 11 18 BRANCH 13 19 ATOM 19 O LIG 1 2.546 -0.219 1.033 0.00 0.00 -0.494 OA ATOM 20 C LIG 1 2.359 -1.031 2.189 0.00 0.00 +0.277 C ENDBRANCH 13 19 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 21 ATOM 21 C LIG 1 -1.738 -2.408 -2.957 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 -2.951 -1.818 -2.397 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -3.072 -0.869 -2.743 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.091 -1.817 -0.995 0.00 0.00 +0.130 A ATOM 25 C LIG 1 -4.222 -1.201 -0.413 0.00 0.00 +0.041 A ATOM 26 C LIG 1 -4.306 -1.230 0.994 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -5.416 -0.600 1.596 0.00 0.00 +0.063 A ATOM 28 C LIG 1 -6.414 0.023 0.823 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -6.334 0.029 -0.559 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -3.350 -1.851 1.721 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -2.343 -2.435 1.064 0.00 0.00 +0.223 A ATOM 32 C LIG 1 -5.248 -0.580 -1.172 0.00 0.00 +0.013 A ATOM 33 N LIG 1 -2.167 -2.447 -0.255 0.00 0.00 -0.220 NA BRANCH 27 34 ATOM 34 C LIG 1 -5.622 -0.542 3.079 0.00 0.00 +0.244 C ATOM 35 O LIG 1 -6.600 0.012 3.571 0.00 0.00 -0.270 OA ATOM 36 N LIG 1 -4.692 -1.120 3.890 0.00 0.00 -0.325 N ATOM 37 H LIG 1 -3.890 -1.604 3.498 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -4.833 -1.099 4.890 0.00 0.00 +0.145 HD ENDBRANCH 27 34 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 8