REMARK Name = BDB004271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.779 0.605 0.317 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -2.110 1.872 0.648 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.602 1.649 0.782 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.305 0.563 1.828 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.043 -0.727 1.443 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.544 -0.475 1.294 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.011 -0.398 -1.242 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -6.863 0.669 -0.902 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -6.320 1.737 -0.168 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -4.979 1.738 0.231 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -4.129 0.674 -0.081 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.667 -0.377 -0.843 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -8.347 0.638 -1.288 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -9.299 0.101 -0.185 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -9.622 1.224 0.804 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -10.294 2.326 0.181 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -9.780 2.728 -1.022 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -10.263 3.949 -1.500 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -9.809 4.440 -2.719 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -8.884 3.728 -3.472 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.411 2.503 -3.002 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -8.860 1.987 -1.773 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -8.873 -1.207 0.466 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -8.036 -1.251 1.591 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.657 -2.473 2.151 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.110 -3.667 1.597 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.937 -3.642 0.478 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.313 -2.422 -0.086 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -10.254 5.629 -3.217 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -10.906 5.997 -2.598 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 8 13 BRANCH 7 32 ATOM 31 C LIG 1 -5.929 -2.678 -1.894 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -6.558 -1.406 -1.995 0.00 0.00 -0.495 OA ENDBRANCH 7 32 ENDBRANCH 1 11 BRANCH 4 33 ATOM 33 C LIG 1 1.204 0.345 2.056 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 1.911 -0.109 0.851 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 3.005 0.799 0.433 0.00 0.00 +0.110 C ATOM 36 C LIG 1 4.428 0.299 0.781 0.00 0.00 +0.125 C ATOM 37 N LIG 1 4.669 -1.004 0.133 0.00 0.00 -0.318 N ATOM 38 C LIG 1 5.998 -1.367 -0.036 0.00 0.00 +0.073 A ATOM 39 C LIG 1 7.034 -0.441 0.264 0.00 0.00 +0.147 A ATOM 40 O LIG 1 6.805 0.854 0.667 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 8.358 -0.830 0.175 0.00 0.00 +0.025 A ATOM 42 C LIG 1 9.600 -0.062 0.478 0.00 0.00 +0.148 C ATOM 43 N LIG 1 10.647 -1.044 0.208 0.00 0.00 -0.281 N ATOM 44 C LIG 1 10.137 -2.238 -0.274 0.00 0.00 +0.248 C ATOM 45 O LIG 1 10.753 -3.211 -0.665 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 8.677 -2.109 -0.262 0.00 0.00 +0.045 A ATOM 47 C LIG 1 7.718 -3.030 -0.626 0.00 0.00 +0.015 A ATOM 48 C LIG 1 6.376 -2.646 -0.510 0.00 0.00 +0.027 A ATOM 49 C LIG 1 3.521 -1.911 0.011 0.00 0.00 +0.121 C ATOM 50 C LIG 1 5.488 1.297 0.310 0.00 0.00 +0.252 C ATOM 51 C LIG 1 2.388 -1.505 0.988 0.00 0.00 +0.103 C BRANCH 43 52 ATOM 52 C LIG 1 12.073 -0.741 0.214 0.00 0.00 +0.163 C ATOM 53 C LIG 1 12.546 0.102 1.409 0.00 0.00 +0.240 C ATOM 54 O LIG 1 11.924 0.228 2.461 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 13.773 0.708 1.261 0.00 0.00 -0.255 N ATOM 56 H LIG 1 14.080 1.263 2.049 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 14.473 0.898 0.098 0.00 0.00 +0.219 C ATOM 58 O LIG 1 15.449 1.641 0.062 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 14.003 0.121 -1.108 0.00 0.00 +0.098 C ATOM 60 C LIG 1 12.494 -0.064 -1.090 0.00 0.00 +0.041 C ENDBRANCH 43 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8