REMARK Name = BDB013913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.116 -0.595 0.517 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -2.012 -0.444 -0.559 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -2.193 0.255 -1.562 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.779 -1.058 -0.284 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -0.611 -2.146 0.642 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.628 -3.102 0.857 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -1.432 -4.146 1.781 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -0.234 -4.269 2.476 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.784 -3.354 2.250 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.914 -3.087 0.073 0.00 0.00 +0.039 C ATOM 11 C LIG 1 0.597 -2.309 1.340 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -3.825 -1.949 0.502 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -4.990 0.784 -0.432 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -4.010 0.571 0.521 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -3.585 1.409 0.895 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -5.322 -0.053 -1.268 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -5.608 2.211 -0.392 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -6.088 2.607 1.004 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -7.923 1.730 -1.105 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -6.651 2.363 -1.438 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -6.287 1.891 -2.274 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 0.367 -0.641 -1.111 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 1.379 0.303 -0.465 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.792 0.064 -0.578 0.00 0.00 -0.010 A ATOM 25 C LIG 1 3.694 0.947 0.077 0.00 0.00 -0.017 A ATOM 26 C LIG 1 5.084 0.738 0.011 0.00 0.00 +0.020 A ATOM 27 C LIG 1 5.633 -0.333 -0.703 0.00 0.00 +0.023 A ATOM 28 C LIG 1 4.764 -1.200 -1.361 0.00 0.00 +0.012 A ATOM 29 C LIG 1 3.210 2.040 0.802 0.00 0.00 +0.012 A ATOM 30 C LIG 1 1.848 2.298 0.871 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.378 -1.005 -1.301 0.00 0.00 +0.009 A ATOM 32 C LIG 1 0.948 1.459 0.218 0.00 0.00 +0.125 A BRANCH 27 33 ATOM 33 C LIG 1 7.074 -0.536 -0.763 0.00 0.00 +0.205 A ATOM 34 N LIG 1 7.986 0.254 -0.167 0.00 0.00 -0.131 NA ATOM 35 N LIG 1 9.118 -0.373 -0.531 0.00 0.00 -0.166 N ATOM 36 C LIG 1 10.419 0.113 -0.161 0.00 0.00 +0.199 C ATOM 37 N LIG 1 8.965 -1.461 -1.299 0.00 0.00 -0.046 NA ATOM 38 N LIG 1 7.654 -1.579 -1.451 0.00 0.00 -0.108 NA ENDBRANCH 27 33 BRANCH 32 39 ATOM 39 O LIG 1 -0.382 1.779 0.313 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -0.708 2.802 -0.634 0.00 0.00 +0.277 C ENDBRANCH 32 39 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7