REMARK Name = BDB000327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.104 0.832 1.829 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.335 1.020 1.023 0.00 0.00 +0.133 C ATOM 3 C LIG 1 -2.138 2.279 1.453 0.00 0.00 +0.107 C ATOM 4 N LIG 1 -2.128 2.625 2.874 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 -3.062 2.871 3.196 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -1.543 1.585 3.714 0.00 0.00 +0.178 C ATOM 7 C LIG 1 -0.165 1.144 3.205 0.00 0.00 +0.234 C ATOM 8 O LIG 1 0.769 1.069 4.004 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 3.261 -1.144 0.078 0.00 0.00 +0.121 A ATOM 10 C LIG 1 2.353 -0.477 -0.731 0.00 0.00 +0.047 A ATOM 11 C LIG 1 1.255 0.178 -0.155 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.038 0.174 1.236 0.00 0.00 +0.037 A ATOM 13 C LIG 1 1.969 -0.531 2.019 0.00 0.00 +0.027 A ATOM 14 C LIG 1 3.064 -1.192 1.449 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 4.323 -1.814 -0.457 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 5.356 -0.912 -0.885 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 6.597 -1.165 -0.034 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 7.722 -0.192 -0.356 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 8.104 -0.348 -1.722 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 9.154 0.550 -2.097 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 11.327 0.832 -0.785 0.00 0.00 +0.125 A ATOM 22 C LIG 1 10.503 0.058 -1.624 0.00 0.00 +0.020 A ATOM 23 C LIG 1 10.944 -1.211 -2.043 0.00 0.00 +0.009 A ATOM 24 C LIG 1 12.182 -1.706 -1.640 0.00 0.00 +0.001 A ATOM 25 C LIG 1 12.994 -0.936 -0.813 0.00 0.00 +0.004 A ATOM 26 C LIG 1 12.570 0.326 -0.386 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 11.623 2.850 0.457 0.00 0.00 +0.277 C ATOM 28 O LIG 1 10.829 2.053 -0.413 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 -2.197 -0.262 1.021 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 -3.295 -0.081 0.124 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.211 -1.095 0.046 0.00 0.00 +0.122 A ATOM 32 C LIG 1 -5.370 -0.782 -0.679 0.00 0.00 +0.069 A ATOM 33 C LIG 1 -6.424 -1.696 -0.856 0.00 0.00 +0.036 A ATOM 34 N LIG 1 -7.583 -1.376 -1.569 0.00 0.00 -0.328 N ATOM 35 C LIG 1 -8.700 -2.325 -1.535 0.00 0.00 +0.105 C ATOM 36 C LIG 1 -8.201 -3.753 -1.658 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -7.288 -4.057 -0.484 0.00 0.00 +0.038 C ATOM 38 C LIG 1 -6.238 -2.988 -0.318 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -5.081 -3.305 0.415 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -4.071 -2.361 0.599 0.00 0.00 +0.046 A BRANCH 34 41 ATOM 41 C LIG 1 -7.931 0.026 -1.868 0.00 0.00 +0.124 C BRANCH 41 42 ATOM 42 C LIG 1 -8.399 0.788 -0.612 0.00 0.00 +0.130 C BRANCH 42 43 ATOM 43 N LIG 1 -8.960 2.103 -0.892 0.00 0.00 -0.263 N ATOM 44 C LIG 1 -8.200 3.122 -1.436 0.00 0.00 +0.403 C ATOM 45 O LIG 1 -7.117 3.007 -1.985 0.00 0.00 -0.226 OA ATOM 46 O LIG 1 -8.825 4.323 -1.237 0.00 0.00 -0.449 OA ATOM 47 C LIG 1 -10.090 4.063 -0.620 0.00 0.00 +0.253 C ATOM 48 C LIG 1 -9.928 2.691 -0.018 0.00 0.00 +0.152 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 15