REMARK Name = BDB023851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.999 0.234 1.913 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.776 -0.590 1.143 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.751 0.190 0.544 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.745 -0.460 -0.288 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.557 -1.831 -0.329 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.380 -2.736 -1.085 0.00 0.00 +0.133 C ATOM 7 C LIG 1 -4.048 -4.118 -0.503 0.00 0.00 -0.010 C ATOM 8 C LIG 1 -4.162 -5.215 -1.563 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -4.978 -4.443 0.677 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -2.594 -3.955 -0.012 0.00 0.00 +0.082 C ATOM 11 C LIG 1 -2.503 -2.490 0.303 0.00 0.00 +0.115 A ATOM 12 O LIG 1 -4.645 0.129 -0.875 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -2.531 1.538 0.933 0.00 0.00 +0.018 A ATOM 14 N LIG 1 -1.584 -1.932 1.032 0.00 0.00 -0.216 NA ATOM 15 C LIG 1 -1.438 1.530 1.783 0.00 0.00 +0.097 A ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -3.234 2.750 0.562 0.00 0.00 +0.031 A ATOM 17 C LIG 1 -3.772 3.615 1.505 0.00 0.00 +0.178 A ATOM 18 O LIG 1 -3.739 3.462 2.861 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 -4.470 4.624 3.294 0.00 0.00 +0.467 C ATOM 20 O LIG 1 -4.910 5.457 2.209 0.00 0.00 -0.449 OA ATOM 21 C LIG 1 -4.443 4.761 1.135 0.00 0.00 +0.209 A ATOM 22 C LIG 1 -4.610 5.112 -0.192 0.00 0.00 +0.175 A ATOM 23 C LIG 1 -4.051 4.279 -1.171 0.00 0.00 +0.082 A ATOM 24 C LIG 1 -3.384 3.094 -0.791 0.00 0.00 +0.029 A BRANCH 23 25 ATOM 25 C LIG 1 -4.110 4.596 -2.621 0.00 0.00 +0.245 C ATOM 26 O LIG 1 -4.049 3.732 -3.485 0.00 0.00 -0.270 OA ATOM 27 N LIG 1 -4.196 5.922 -2.960 0.00 0.00 -0.325 N ATOM 28 H LIG 1 -4.046 6.106 -3.946 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -3.820 6.618 -2.323 0.00 0.00 +0.145 HD ENDBRANCH 23 25 BRANCH 22 30 ATOM 30 O LIG 1 -5.327 6.239 -0.481 0.00 0.00 -0.503 OA ATOM 31 H LIG 1 -5.640 6.174 -1.404 0.00 0.00 +0.292 HD ENDBRANCH 22 30 ENDBRANCH 13 16 BRANCH 1 32 ATOM 32 C LIG 1 0.092 -0.199 2.764 0.00 0.00 +0.219 C BRANCH 32 35 ATOM 33 N LIG 1 1.474 -1.236 1.054 0.00 0.00 -0.283 N ATOM 34 H LIG 1 0.644 -1.825 0.948 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 1.409 -0.243 2.018 0.00 0.00 +0.237 C ATOM 36 O LIG 1 2.320 0.526 2.318 0.00 0.00 -0.274 OA BRANCH 33 43 ATOM 37 C LIG 1 4.757 -1.079 -0.761 0.00 0.00 +0.126 A ATOM 38 N LIG 1 4.659 -2.159 -1.561 0.00 0.00 -0.203 NA ATOM 39 C LIG 1 3.542 -2.913 -1.487 0.00 0.00 +0.235 A ATOM 40 F LIG 1 3.494 -3.985 -2.294 0.00 0.00 -0.182 F ATOM 41 C LIG 1 2.476 -2.651 -0.642 0.00 0.00 +0.116 A ATOM 42 CL LIG 1 1.111 -3.705 -0.618 0.00 0.00 -0.077 Cl ATOM 43 C LIG 1 2.558 -1.532 0.185 0.00 0.00 +0.060 A ATOM 44 C LIG 1 3.710 -0.742 0.104 0.00 0.00 +0.068 A BRANCH 37 47 ATOM 45 C LIG 1 7.108 -1.070 1.203 0.00 0.00 +0.029 C ATOM 46 C LIG 1 6.549 0.134 0.434 0.00 0.00 +0.086 C ATOM 47 N LIG 1 5.904 -0.281 -0.840 0.00 0.00 -0.310 N ATOM 48 C LIG 1 6.837 -0.651 -1.926 0.00 0.00 +0.122 C ATOM 49 C LIG 1 7.932 0.423 -2.109 0.00 0.00 +0.100 C ATOM 50 N LIG 1 8.658 0.757 -0.867 0.00 0.00 -0.313 NA ATOM 51 H LIG 1 9.119 -0.088 -0.533 0.00 0.00 +0.122 HD ATOM 52 C LIG 1 7.667 1.179 0.142 0.00 0.00 +0.103 C ENDBRANCH 37 47 ENDBRANCH 33 43 ENDBRANCH 32 35 ENDBRANCH 1 32 TORSDOF 7