REMARK Name = BDB047839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.218 0.691 -0.093 0.00 0.00 +0.143 A ATOM 2 C LIG 1 0.994 -0.294 0.555 0.00 0.00 +0.076 A ATOM 3 C LIG 1 0.331 -1.391 1.104 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -1.062 -1.518 1.011 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.845 -0.557 0.360 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -1.175 0.552 -0.183 0.00 0.00 +0.070 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -3.243 -0.652 0.243 0.00 0.00 -0.330 N ATOM 8 C LIG 1 -3.956 -1.566 1.132 0.00 0.00 +0.106 C ATOM 9 C LIG 1 -5.433 -1.175 1.210 0.00 0.00 +0.038 C ATOM 10 C LIG 1 -6.013 -0.615 -0.110 0.00 0.00 +0.060 C ATOM 11 C LIG 1 -5.161 -1.129 -1.282 0.00 0.00 +0.038 C ATOM 12 C LIG 1 -3.712 -0.643 -1.154 0.00 0.00 +0.106 C BRANCH 10 13 ATOM 13 N LIG 1 -7.466 -0.932 -0.213 0.00 0.00 -0.297 NA ATOM 14 C LIG 1 -8.236 -0.289 0.880 0.00 0.00 +0.100 C ATOM 15 C LIG 1 -9.763 -0.520 0.779 0.00 0.00 +0.099 C ATOM 16 N LIG 1 -10.367 -0.141 -0.511 0.00 0.00 -0.303 NA ATOM 17 C LIG 1 -10.447 1.309 -0.666 0.00 0.00 +0.105 C ATOM 18 C LIG 1 -9.586 -0.764 -1.593 0.00 0.00 +0.099 C ATOM 19 C LIG 1 -8.054 -0.545 -1.514 0.00 0.00 +0.100 C ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 1 21 ATOM 20 C LIG 1 0.199 2.793 -1.229 0.00 0.00 +0.277 C ATOM 21 O LIG 1 0.936 1.753 -0.601 0.00 0.00 -0.493 OA ENDBRANCH 1 21 BRANCH 2 22 ATOM 22 N LIG 1 2.384 -0.116 0.618 0.00 0.00 -0.281 N ATOM 23 H LIG 1 2.711 0.732 0.170 0.00 0.00 +0.155 HD BRANCH 22 24 ATOM 24 C LIG 1 3.446 -0.843 1.132 0.00 0.00 +0.221 A ATOM 25 N LIG 1 4.654 -0.281 0.963 0.00 0.00 -0.198 NA ATOM 26 C LIG 1 5.751 -0.924 1.425 0.00 0.00 +0.147 A ATOM 27 C LIG 1 5.640 -2.142 2.081 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 6.981 -3.012 2.713 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 4.368 -2.642 2.211 0.00 0.00 +0.137 A ATOM 30 N LIG 1 3.266 -2.019 1.749 0.00 0.00 -0.221 NA BRANCH 26 31 ATOM 31 N LIG 1 7.034 -0.336 1.269 0.00 0.00 -0.298 N ATOM 32 H LIG 1 7.705 -1.063 0.983 0.00 0.00 +0.154 HD BRANCH 31 33 ATOM 33 C LIG 1 7.371 0.951 0.790 0.00 0.00 +0.043 A ATOM 34 C LIG 1 8.591 1.167 0.112 0.00 0.00 +0.032 A ATOM 35 C LIG 1 8.933 2.466 -0.310 0.00 0.00 +0.013 A ATOM 36 C LIG 1 8.090 3.546 -0.061 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.897 3.342 0.620 0.00 0.00 +0.002 A ATOM 38 C LIG 1 6.548 2.059 1.046 0.00 0.00 +0.024 A BRANCH 34 39 ATOM 39 P LIG 1 9.698 -0.173 -0.237 0.00 0.00 +0.112 P ATOM 40 O LIG 1 9.199 -1.540 0.175 0.00 0.00 -0.317 OA ATOM 41 C LIG 1 11.282 0.157 0.544 0.00 0.00 +0.086 C ATOM 42 C LIG 1 10.097 -0.181 -1.989 0.00 0.00 +0.086 C ENDBRANCH 34 39 ENDBRANCH 31 33 ENDBRANCH 26 31 ENDBRANCH 22 24 ENDBRANCH 2 22 TORSDOF 8