REMARK Name = BDB016844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.461 -0.488 0.458 0.00 0.00 -0.252 N ATOM 2 C LIG 1 -0.537 0.704 0.442 0.00 0.00 +0.161 C ATOM 3 C LIG 1 0.740 0.037 0.113 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.593 -1.294 -0.112 0.00 0.00 +0.149 A ATOM 5 N LIG 1 1.765 -1.883 -0.431 0.00 0.00 -0.227 NA ATOM 6 C LIG 1 2.659 -0.900 -0.394 0.00 0.00 +0.114 A ATOM 7 N LIG 1 2.065 0.311 -0.015 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -0.779 -1.688 0.074 0.00 0.00 +0.272 C ATOM 9 O LIG 1 -1.218 -2.820 -0.054 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 -5.131 2.220 2.446 0.00 0.00 +0.047 C ATOM 11 C LIG 1 -4.654 0.936 1.816 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -5.530 -0.171 1.594 0.00 0.00 +0.164 A ATOM 13 N LIG 1 -5.002 -1.318 1.034 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -6.060 -2.198 0.955 0.00 0.00 +0.135 A ATOM 15 N LIG 1 -7.145 -1.619 1.429 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 -5.960 -3.572 0.416 0.00 0.00 +0.088 C ATOM 17 C LIG 1 -3.670 -1.450 0.658 0.00 0.00 +0.118 A ATOM 18 C LIG 1 -2.807 -0.427 0.830 0.00 0.00 +0.055 A ATOM 19 N LIG 1 -6.812 -0.346 1.831 0.00 0.00 -0.129 NA ATOM 20 C LIG 1 -3.357 0.791 1.450 0.00 0.00 +0.032 A ENDBRANCH 1 18 BRANCH 2 21 ATOM 21 C LIG 1 -0.945 1.742 -0.595 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.161 1.394 -1.941 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -1.533 2.360 -2.881 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.694 3.684 -2.485 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -2.146 4.875 -3.640 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -1.487 4.052 -1.158 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.114 3.087 -0.218 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 6 28 ATOM 28 C LIG 1 4.126 -1.078 -0.710 0.00 0.00 +0.058 C ATOM 29 C LIG 1 4.342 -2.137 -1.808 0.00 0.00 +0.026 C ATOM 30 C LIG 1 4.666 -3.502 -1.208 0.00 0.00 +0.081 C ATOM 31 N LIG 1 5.890 -3.492 -0.403 0.00 0.00 -0.316 NA ATOM 32 H LIG 1 6.688 -3.775 -0.970 0.00 0.00 +0.122 HD ATOM 33 C LIG 1 6.172 -2.212 0.243 0.00 0.00 +0.081 C ATOM 34 C LIG 1 4.907 -1.425 0.570 0.00 0.00 +0.026 C ENDBRANCH 6 28 BRANCH 7 35 ATOM 35 C LIG 1 2.763 1.573 0.205 0.00 0.00 +0.083 C ATOM 36 C LIG 1 2.325 2.301 1.476 0.00 0.00 +0.030 C ATOM 37 C LIG 1 2.695 2.479 -1.023 0.00 0.00 +0.030 C ENDBRANCH 7 35 TORSDOF 4