REMARK Name = BDB044760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.013 -2.394 -0.774 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.333 -2.142 -1.293 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.049 -1.918 -0.608 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.580 -1.715 -2.582 0.00 0.00 +0.243 C ATOM 5 O LIG 1 -0.260 -1.729 -3.476 0.00 0.00 -0.273 OA BRANCH 4 6 ATOM 6 C LIG 1 2.043 -1.300 -2.814 0.00 0.00 +0.213 C BRANCH 6 7 ATOM 7 O LIG 1 2.596 -0.781 -1.608 0.00 0.00 -0.295 OA BRANCH 7 8 ATOM 8 P LIG 1 2.223 0.734 -1.208 0.00 0.00 +0.331 P ATOM 9 O LIG 1 1.175 1.370 -2.062 0.00 0.00 -0.259 OA BRANCH 8 10 ATOM 10 O LIG 1 1.752 0.549 0.311 0.00 0.00 -0.324 OA ATOM 11 H LIG 1 0.837 0.182 0.396 0.00 0.00 +0.220 HD ENDBRANCH 8 10 BRANCH 8 12 ATOM 12 C LIG 1 3.785 1.592 -1.161 0.00 0.00 +0.127 C BRANCH 12 13 ATOM 13 C LIG 1 4.919 0.956 -0.361 0.00 0.00 +0.017 C BRANCH 13 14 ATOM 14 C LIG 1 4.766 1.019 1.164 0.00 0.00 +0.036 C BRANCH 14 15 ATOM 15 C LIG 1 4.709 2.424 1.712 0.00 0.00 -0.047 A ATOM 16 C LIG 1 3.490 2.977 2.127 0.00 0.00 +0.003 A ATOM 17 C LIG 1 3.432 4.287 2.606 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.592 5.054 2.680 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.812 4.512 2.277 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.870 3.204 1.792 0.00 0.00 +0.003 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 2.854 -2.528 -3.240 0.00 0.00 +0.041 C BRANCH 21 22 ATOM 22 C LIG 1 4.352 -2.264 -3.422 0.00 0.00 -0.000 C ATOM 23 C LIG 1 4.659 -1.226 -4.489 0.00 0.00 +0.004 C ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 -1.628 -1.078 -0.204 0.00 0.00 +0.135 C BRANCH 24 25 ATOM 25 O LIG 1 -0.650 -0.455 0.656 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.133 0.286 1.098 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -2.044 -0.085 -1.306 0.00 0.00 +0.045 C BRANCH 27 28 ATOM 28 C LIG 1 -3.212 0.870 -0.979 0.00 0.00 +0.074 C ATOM 29 C LIG 1 -4.529 0.124 -0.752 0.00 0.00 +0.017 C BRANCH 28 32 ATOM 30 N LIG 1 -3.739 2.935 0.196 0.00 0.00 -0.315 N ATOM 31 H LIG 1 -4.254 3.167 -0.644 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -2.947 1.807 0.195 0.00 0.00 +0.216 C ATOM 33 O LIG 1 -2.146 1.552 1.091 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 -3.594 3.968 1.203 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 C LIG 1 -2.417 4.894 0.896 0.00 0.00 +0.018 C BRANCH 35 37 ATOM 36 C LIG 1 -3.345 6.941 2.103 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -2.191 5.961 1.967 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 1 38 ATOM 38 C LIG 1 -0.913 -3.502 0.304 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -2.086 -4.508 0.280 0.00 0.00 -0.009 C ATOM 40 C LIG 1 -1.802 -5.693 1.214 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.860 -6.793 1.085 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -4.221 -6.283 0.609 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -4.497 -4.873 1.108 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -3.438 -3.868 0.644 0.00 0.00 +0.003 C ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 21