REMARK Name = BDB004332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.924 -1.668 1.018 0.00 0.00 +0.031 C ATOM 2 C LIG 1 0.028 -0.449 0.901 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -1.374 -1.020 1.154 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -2.229 -0.033 1.958 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -3.715 -0.250 1.696 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -4.003 -0.001 0.279 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.986 -0.384 -0.706 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -2.073 -1.470 -0.141 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -1.171 -2.208 1.960 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 0.234 -2.430 2.131 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -5.277 0.370 -0.131 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -5.503 0.973 -1.378 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -6.782 1.369 -1.795 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.895 1.183 -0.969 0.00 0.00 -0.039 A ATOM 15 C LIG 1 -7.688 0.577 0.274 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.407 0.183 0.679 0.00 0.00 +0.023 A BRANCH 14 17 ATOM 17 C LIG 1 -9.280 1.621 -1.435 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -10.114 0.471 -2.062 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -11.514 1.013 -2.383 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -12.214 1.560 -1.264 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -11.486 2.385 -0.451 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -12.236 3.157 0.439 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -11.598 4.036 1.303 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -10.215 4.164 1.287 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -9.466 3.383 0.403 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -10.088 2.456 -0.455 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -10.134 -0.861 -1.314 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -10.957 -1.111 -0.206 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -10.923 -2.344 0.451 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.064 -3.348 0.014 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.238 -3.121 -1.081 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.272 -1.890 -1.738 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -12.369 4.772 2.154 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -11.784 5.317 2.707 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 35 ATOM 35 C LIG 1 2.387 -1.355 1.343 0.00 0.00 +0.090 C BRANCH 35 46 ATOM 36 N LIG 1 11.711 -0.032 -0.545 0.00 0.00 -0.282 N ATOM 37 C LIG 1 11.280 -1.330 -0.327 0.00 0.00 +0.248 C ATOM 38 O LIG 1 11.953 -2.297 -0.028 0.00 0.00 -0.270 OA ATOM 39 C LIG 1 9.821 -1.321 -0.469 0.00 0.00 +0.045 A ATOM 40 C LIG 1 9.417 -0.012 -0.709 0.00 0.00 -0.016 A ATOM 41 C LIG 1 8.073 0.289 -0.867 0.00 0.00 +0.032 A ATOM 42 C LIG 1 7.117 -0.739 -0.765 0.00 0.00 +0.073 A ATOM 43 N LIG 1 5.757 -0.460 -0.963 0.00 0.00 -0.318 N ATOM 44 C LIG 1 4.907 -1.667 -1.101 0.00 0.00 +0.125 C ATOM 45 C LIG 1 3.404 -1.329 -0.912 0.00 0.00 +0.110 C ATOM 46 N LIG 1 3.026 -0.556 0.293 0.00 0.00 -0.299 NA ATOM 47 C LIG 1 4.163 0.227 0.822 0.00 0.00 +0.103 C ATOM 48 C LIG 1 5.379 -2.757 -0.134 0.00 0.00 +0.252 C ATOM 49 O LIG 1 6.730 -3.150 -0.409 0.00 0.00 -0.488 OA ATOM 50 C LIG 1 5.159 0.693 -0.262 0.00 0.00 +0.121 C ATOM 51 C LIG 1 7.576 -2.068 -0.519 0.00 0.00 +0.142 A ATOM 52 C LIG 1 8.932 -2.369 -0.374 0.00 0.00 +0.061 A ATOM 53 C LIG 1 10.604 0.890 -0.771 0.00 0.00 +0.144 C BRANCH 36 60 ATOM 54 O LIG 1 16.115 2.904 0.997 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 15.223 2.145 0.632 0.00 0.00 +0.219 C ATOM 56 N LIG 1 14.642 2.281 -0.603 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.963 3.065 -1.153 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.559 1.595 -1.107 0.00 0.00 +0.240 C ATOM 59 O LIG 1 13.069 1.931 -2.183 0.00 0.00 -0.273 OA ATOM 60 C LIG 1 13.082 0.392 -0.278 0.00 0.00 +0.163 C ATOM 61 C LIG 1 13.277 0.688 1.211 0.00 0.00 +0.041 C ATOM 62 C LIG 1 14.740 0.997 1.484 0.00 0.00 +0.098 C ENDBRANCH 36 60 ENDBRANCH 35 46 ENDBRANCH 1 35 TORSDOF 7