REMARK Name = BDB000325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.655 3.250 0.488 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.927 2.485 0.437 0.00 0.00 +0.133 C ATOM 3 C LIG 1 -3.046 3.275 1.181 0.00 0.00 +0.107 C ATOM 4 N LIG 1 -3.131 4.711 0.925 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 -4.059 4.963 0.590 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -2.121 5.177 -0.028 0.00 0.00 +0.178 C ATOM 7 C LIG 1 -0.720 4.650 0.298 0.00 0.00 +0.234 C ATOM 8 O LIG 1 0.246 5.413 0.274 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 3.128 1.348 0.052 0.00 0.00 +0.121 A ATOM 10 C LIG 1 2.010 0.862 -0.625 0.00 0.00 +0.047 A ATOM 11 C LIG 1 0.768 1.489 -0.496 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.612 2.606 0.330 0.00 0.00 +0.037 A ATOM 13 C LIG 1 1.743 3.093 0.997 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.992 2.470 0.864 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 4.275 0.639 -0.163 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 5.486 1.178 0.371 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 6.621 0.262 -0.064 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 7.966 0.725 0.480 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 9.033 -0.030 -0.093 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 9.243 -1.287 0.552 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 11.657 -1.983 0.186 0.00 0.00 +0.125 A ATOM 22 C LIG 1 10.313 -2.035 -0.198 0.00 0.00 +0.020 A ATOM 23 C LIG 1 9.972 -2.784 -1.338 0.00 0.00 +0.009 A ATOM 24 C LIG 1 10.947 -3.493 -2.041 0.00 0.00 +0.001 A ATOM 25 C LIG 1 12.275 -3.461 -1.620 0.00 0.00 +0.004 A ATOM 26 C LIG 1 12.630 -2.709 -0.504 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 12.537 0.008 0.882 0.00 0.00 +0.277 C ATOM 28 O LIG 1 12.032 -1.263 1.289 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 -1.893 1.071 1.095 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 -1.873 0.010 0.128 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.043 -0.191 -0.553 0.00 0.00 +0.122 A ATOM 32 C LIG 1 -4.291 -0.320 0.063 0.00 0.00 +0.069 A ATOM 33 C LIG 1 -5.471 -0.545 -0.678 0.00 0.00 +0.036 A ATOM 34 N LIG 1 -6.734 -0.662 -0.056 0.00 0.00 -0.328 N ATOM 35 C LIG 1 -7.858 -1.071 -0.914 0.00 0.00 +0.105 C ATOM 36 C LIG 1 -7.802 -0.394 -2.271 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -6.532 -0.816 -2.975 0.00 0.00 +0.038 C ATOM 38 C LIG 1 -5.337 -0.601 -2.084 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -4.074 -0.518 -2.694 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -2.931 -0.325 -1.929 0.00 0.00 +0.046 A BRANCH 34 41 ATOM 41 C LIG 1 -6.743 -1.074 1.371 0.00 0.00 +0.124 C BRANCH 41 42 ATOM 42 C LIG 1 -8.118 -1.397 1.992 0.00 0.00 +0.126 C BRANCH 42 43 ATOM 43 N LIG 1 -8.753 -2.658 1.576 0.00 0.00 -0.303 N ATOM 44 C LIG 1 -10.132 -2.845 1.525 0.00 0.00 +0.212 C ATOM 45 O LIG 1 -10.648 -3.925 1.241 0.00 0.00 -0.276 OA ATOM 46 C LIG 1 -11.004 -1.654 1.820 0.00 0.00 +0.109 C ATOM 47 C LIG 1 -7.908 -3.843 1.500 0.00 0.00 +0.132 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 15