REMARK Name = BDB060883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.039 0.165 0.302 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.036 0.963 -0.332 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.170 -0.618 0.210 0.00 0.00 +0.236 C ATOM 4 O LIG 1 1.273 -1.712 0.762 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.305 0.021 -0.617 0.00 0.00 +0.187 C BRANCH 5 6 ATOM 6 N LIG 1 3.579 -0.660 -0.361 0.00 0.00 -0.300 N ATOM 7 H LIG 1 3.923 -0.554 0.587 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 4.048 -1.754 -1.048 0.00 0.00 +0.234 C ATOM 9 O LIG 1 3.561 -2.163 -2.100 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 5.301 -2.412 -0.433 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 5.391 -3.763 -0.989 0.00 0.00 -0.304 N ATOM 12 H LIG 1 4.783 -3.973 -1.777 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 6.103 -4.754 -0.365 0.00 0.00 +0.211 C ATOM 14 O LIG 1 6.753 -4.568 0.659 0.00 0.00 -0.276 OA ATOM 15 C LIG 1 6.026 -6.097 -1.038 0.00 0.00 +0.109 C ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C LIG 1 6.565 -1.597 -0.760 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 6.708 -0.338 0.065 0.00 0.00 -0.045 A ATOM 18 C LIG 1 7.060 -0.418 1.420 0.00 0.00 +0.007 A ATOM 19 C LIG 1 7.165 0.740 2.191 0.00 0.00 +0.046 A ATOM 20 C LIG 1 6.935 1.983 1.608 0.00 0.00 +0.132 A ATOM 21 C LIG 1 6.568 2.078 0.269 0.00 0.00 +0.046 A ATOM 22 C LIG 1 6.464 0.920 -0.503 0.00 0.00 +0.007 A BRANCH 20 23 ATOM 23 O LIG 1 7.054 3.085 2.405 0.00 0.00 -0.404 OA BRANCH 23 24 ATOM 24 P LIG 1 8.093 4.269 2.097 0.00 0.00 +0.528 P ATOM 25 O LIG 1 8.249 5.297 3.167 0.00 0.00 -0.216 OA BRANCH 24 26 ATOM 26 O LIG 1 7.618 4.966 0.736 0.00 0.00 -0.293 OA ATOM 27 H LIG 1 7.750 5.931 0.821 0.00 0.00 +0.223 HD ENDBRANCH 24 26 BRANCH 24 28 ATOM 28 O LIG 1 9.464 3.591 1.634 0.00 0.00 -0.293 OA ATOM 29 H LIG 1 9.346 3.029 0.848 0.00 0.00 +0.223 HD ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 30 ATOM 30 C LIG 1 1.923 0.256 -2.099 0.00 0.00 +0.141 C ATOM 31 C LIG 1 0.944 -0.747 -2.707 0.00 0.00 +0.040 C BRANCH 30 32 ATOM 32 O LIG 1 1.327 1.564 -2.203 0.00 0.00 -0.390 OA ATOM 33 H LIG 1 1.064 1.686 -3.135 0.00 0.00 +0.210 HD ENDBRANCH 30 32 ENDBRANCH 5 30 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.223 -0.350 0.824 0.00 0.00 +0.162 C BRANCH 34 35 ATOM 35 C LIG 1 -2.324 0.027 -0.191 0.00 0.00 +0.234 C ATOM 36 N LIG 1 -3.487 -0.700 -0.084 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -3.657 -1.217 0.774 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 -2.168 0.914 -1.030 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C LIG 1 -4.685 -0.335 -0.840 0.00 0.00 +0.160 C BRANCH 39 40 ATOM 40 C LIG 1 -5.758 0.059 0.197 0.00 0.00 +0.237 C ATOM 41 N LIG 1 -6.789 0.867 -0.217 0.00 0.00 -0.288 N ATOM 42 C LIG 1 -7.840 1.258 0.714 0.00 0.00 +0.162 C ATOM 43 C LIG 1 -8.481 2.490 0.073 0.00 0.00 +0.033 C ATOM 44 C LIG 1 -8.258 2.263 -1.420 0.00 0.00 +0.021 C ATOM 45 C LIG 1 -6.889 1.600 -1.471 0.00 0.00 +0.109 C ATOM 46 O LIG 1 -5.706 -0.376 1.354 0.00 0.00 -0.274 OA BRANCH 42 47 ATOM 47 C LIG 1 -8.874 0.128 0.866 0.00 0.00 +0.231 C ATOM 48 O LIG 1 -9.252 -0.597 -0.050 0.00 0.00 -0.274 OA ATOM 49 N LIG 1 -9.432 0.011 2.112 0.00 0.00 -0.328 N ATOM 50 H LIG 1 -8.856 0.227 2.916 0.00 0.00 +0.145 HD ATOM 51 H LIG 1 -10.031 -0.801 2.217 0.00 0.00 +0.145 HD ENDBRANCH 42 47 ENDBRANCH 39 40 BRANCH 39 52 ATOM 52 C LIG 1 -5.173 -1.514 -1.690 0.00 0.00 +0.043 C BRANCH 52 53 ATOM 53 C LIG 1 -4.134 -2.027 -2.691 0.00 0.00 +0.123 C BRANCH 53 54 ATOM 54 C LIG 1 -3.609 -0.994 -3.651 0.00 0.00 +0.305 C ATOM 55 O LIG 1 -2.503 -0.997 -4.164 0.00 0.00 -0.251 OA BRANCH 54 56 ATOM 56 O LIG 1 -4.510 -0.053 -3.989 0.00 0.00 -0.481 OA ATOM 57 H LIG 1 -4.011 0.516 -4.615 0.00 0.00 +0.295 HD ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 39 52 ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 58 ATOM 58 C LIG 1 -1.551 0.169 2.246 0.00 0.00 +0.015 C ATOM 59 C LIG 1 -0.591 -0.447 3.272 0.00 0.00 +0.010 C BRANCH 58 61 ATOM 60 C LIG 1 -2.026 2.253 3.665 0.00 0.00 +0.004 C ATOM 61 C LIG 1 -1.554 1.712 2.321 0.00 0.00 +0.002 C ENDBRANCH 58 61 ENDBRANCH 34 58 ENDBRANCH 1 34 TORSDOF 23