REMARK Name = BDB004208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.598 -0.224 -0.554 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -2.257 1.196 -0.433 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.835 1.347 0.103 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.217 0.702 -0.819 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.397 -0.432 -1.659 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.529 -1.158 -0.936 0.00 0.00 +0.105 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -6.644 -1.575 -0.244 0.00 0.00 -0.039 A ATOM 8 C LIG 1 -5.557 -2.463 -0.179 0.00 0.00 +0.006 A ATOM 9 C LIG 1 -4.232 -2.012 -0.275 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -3.914 -0.660 -0.457 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.008 0.216 -0.517 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.341 -0.224 -0.404 0.00 0.00 +0.006 A BRANCH 7 14 ATOM 13 C LIG 1 -9.149 -1.540 -1.051 0.00 0.00 +0.068 C ATOM 14 C LIG 1 -8.058 -2.137 -0.120 0.00 0.00 +0.063 C ATOM 15 C LIG 1 -8.607 -2.377 1.276 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -9.981 -2.631 1.428 0.00 0.00 +0.128 A ATOM 17 C LIG 1 -10.527 -2.899 2.688 0.00 0.00 +0.091 A ATOM 18 C LIG 1 -9.700 -2.930 3.803 0.00 0.00 +0.120 A ATOM 19 C LIG 1 -8.339 -2.693 3.678 0.00 0.00 +0.046 A ATOM 20 O LIG 1 -10.895 -2.584 0.408 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -7.794 -2.419 2.421 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -10.378 -2.458 -0.920 0.00 0.00 +0.238 C BRANCH 13 26 ATOM 23 C LIG 1 -10.402 2.635 -0.842 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -10.158 1.932 0.335 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -9.753 0.590 0.290 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -9.579 -0.077 -0.930 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.843 0.643 -2.109 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -10.248 1.980 -2.063 0.00 0.00 +0.046 A BRANCH 23 30 ATOM 29 C LIG 1 -10.986 4.646 0.284 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -10.782 3.944 -0.937 0.00 0.00 -0.495 OA ENDBRANCH 23 30 ENDBRANCH 13 26 BRANCH 18 31 ATOM 31 O LIG 1 -10.191 -3.192 5.048 0.00 0.00 -0.507 OA ATOM 32 H LIG 1 -11.153 -3.312 4.980 0.00 0.00 +0.292 HD ENDBRANCH 18 31 ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 4 33 ATOM 33 C LIG 1 1.425 0.239 0.032 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 2.529 -0.365 -0.731 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 3.566 -0.931 0.167 0.00 0.00 +0.110 C ATOM 36 C LIG 1 4.873 -0.107 0.290 0.00 0.00 +0.125 C ATOM 37 N LIG 1 5.469 0.093 -1.044 0.00 0.00 -0.318 N ATOM 38 C LIG 1 6.843 0.280 -1.100 0.00 0.00 +0.073 A ATOM 39 C LIG 1 7.620 0.207 0.086 0.00 0.00 +0.147 A ATOM 40 O LIG 1 7.093 -0.093 1.321 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 8.980 0.455 0.041 0.00 0.00 +0.025 A ATOM 42 C LIG 1 9.987 0.441 1.135 0.00 0.00 +0.148 C ATOM 43 N LIG 1 11.211 0.836 0.447 0.00 0.00 -0.281 N ATOM 44 C LIG 1 11.027 0.932 -0.920 0.00 0.00 +0.248 C ATOM 45 O LIG 1 11.858 1.121 -1.786 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 9.596 0.730 -1.171 0.00 0.00 +0.045 A ATOM 47 C LIG 1 8.902 0.772 -2.362 0.00 0.00 +0.015 A ATOM 48 C LIG 1 7.520 0.543 -2.315 0.00 0.00 +0.027 A ATOM 49 C LIG 1 4.551 0.213 -2.181 0.00 0.00 +0.121 C ATOM 50 C LIG 1 5.872 -0.834 1.196 0.00 0.00 +0.252 C ATOM 51 C LIG 1 3.122 0.579 -1.706 0.00 0.00 +0.103 C BRANCH 43 52 ATOM 52 C LIG 1 12.497 0.824 1.138 0.00 0.00 +0.163 C ATOM 53 C LIG 1 13.272 -0.446 0.791 0.00 0.00 +0.240 C ATOM 54 O LIG 1 12.844 -1.570 1.054 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 14.457 -0.291 0.118 0.00 0.00 -0.255 N ATOM 56 H LIG 1 14.939 -1.144 -0.128 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 14.987 0.851 -0.422 0.00 0.00 +0.219 C ATOM 58 O LIG 1 16.024 0.804 -1.082 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 14.241 2.141 -0.199 0.00 0.00 +0.098 C ATOM 60 C LIG 1 13.328 2.100 1.013 0.00 0.00 +0.041 C ENDBRANCH 43 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8