REMARK Name = BDB014008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.221 -0.204 0.319 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -2.333 1.054 0.405 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -2.503 1.856 1.336 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.220 1.137 -0.438 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -1.432 1.337 -1.850 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -2.172 0.428 -2.627 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.341 0.659 -4.009 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -1.792 1.778 -4.626 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.067 2.683 -3.869 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.774 -0.827 -2.059 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -0.891 2.463 -2.501 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -3.841 -0.489 -1.036 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -4.872 -1.144 1.928 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -4.269 -0.050 1.334 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -4.247 0.823 1.856 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -4.633 -2.297 1.584 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -5.835 -0.754 3.077 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -6.478 -1.998 3.684 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -7.457 0.992 3.590 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -6.865 0.169 2.546 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -6.442 0.773 1.841 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 -0.049 1.760 0.203 0.00 0.00 +0.149 C BRANCH 22 23 ATOM 23 C LIG 1 1.296 1.286 -0.330 0.00 0.00 -0.022 A ATOM 24 C LIG 1 1.718 -0.075 -0.271 0.00 0.00 -0.013 A ATOM 25 C LIG 1 2.979 -0.445 -0.824 0.00 0.00 -0.014 A ATOM 26 C LIG 1 3.359 -1.808 -0.758 0.00 0.00 +0.009 A ATOM 27 C LIG 1 2.554 -2.781 -0.167 0.00 0.00 +0.001 A ATOM 28 C LIG 1 1.339 -2.420 0.382 0.00 0.00 +0.001 A ATOM 29 C LIG 1 3.809 0.555 -1.405 0.00 0.00 -0.039 A ATOM 30 C LIG 1 3.386 1.893 -1.404 0.00 0.00 +0.004 A ATOM 31 C LIG 1 0.932 -1.087 0.333 0.00 0.00 +0.009 A ATOM 32 C LIG 1 2.156 2.252 -0.872 0.00 0.00 +0.006 A BRANCH 29 33 ATOM 33 C LIG 1 5.169 0.272 -2.023 0.00 0.00 +0.040 C BRANCH 33 34 ATOM 34 C LIG 1 6.352 0.571 -1.091 0.00 0.00 +0.040 C BRANCH 34 35 ATOM 35 C LIG 1 6.577 -0.479 -0.031 0.00 0.00 -0.047 A ATOM 36 C LIG 1 6.000 -0.345 1.239 0.00 0.00 +0.003 A ATOM 37 C LIG 1 6.189 -1.330 2.209 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.957 -2.457 1.921 0.00 0.00 +0.000 A ATOM 39 C LIG 1 7.536 -2.600 0.662 0.00 0.00 +0.000 A ATOM 40 C LIG 1 7.346 -1.617 -0.311 0.00 0.00 +0.003 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 8