REMARK Name = BDB017680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.230 1.358 0.341 0.00 0.00 -0.031 A ATOM 2 C LIG 1 1.963 0.588 1.253 0.00 0.00 +0.031 A ATOM 3 C LIG 1 3.136 -0.057 0.851 0.00 0.00 +0.051 A ATOM 4 C LIG 1 3.627 0.068 -0.457 0.00 0.00 +0.020 A ATOM 5 C LIG 1 4.888 -0.626 -0.813 0.00 0.00 +0.045 A ATOM 6 N LIG 1 5.443 -0.436 -2.078 0.00 0.00 -0.343 N ATOM 7 H LIG 1 5.237 0.479 -2.469 0.00 0.00 +0.146 HD ATOM 8 C LIG 1 6.802 -0.881 -2.369 0.00 0.00 +0.102 C ATOM 9 C LIG 1 7.040 -2.240 -1.721 0.00 0.00 +0.023 C ATOM 10 C LIG 1 6.746 -2.183 -0.218 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.485 -1.422 0.097 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.941 -1.570 1.474 0.00 0.00 +0.254 A ATOM 13 O LIG 1 5.486 -2.282 2.313 0.00 0.00 -0.268 OA ATOM 14 C LIG 1 2.881 0.831 -1.367 0.00 0.00 +0.012 A ATOM 15 N LIG 1 3.815 -0.859 1.773 0.00 0.00 -0.322 N ATOM 16 H LIG 1 3.457 -0.972 2.711 0.00 0.00 +0.169 HD ATOM 17 C LIG 1 1.701 1.474 -0.973 0.00 0.00 +0.005 A ENDROOT BRANCH 1 18 ATOM 18 C LIG 1 -0.039 2.065 0.772 0.00 0.00 +0.119 C BRANCH 18 22 ATOM 19 N LIG 1 -3.640 1.528 0.031 0.00 0.00 -0.313 N ATOM 20 C LIG 1 -3.137 2.538 0.989 0.00 0.00 +0.122 C ATOM 21 C LIG 1 -2.135 1.942 2.010 0.00 0.00 +0.103 C ATOM 22 N LIG 1 -1.013 1.170 1.417 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 -1.584 0.167 0.487 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -2.554 0.730 -0.580 0.00 0.00 +0.122 C BRANCH 19 30 ATOM 25 C LIG 1 -6.548 -0.773 0.049 0.00 0.00 +0.139 A ATOM 26 C LIG 1 -6.893 -0.706 1.396 0.00 0.00 +0.078 A ATOM 27 BR LIG 1 -8.342 -1.675 2.133 0.00 0.00 -0.045 Br ATOM 28 C LIG 1 -6.142 0.113 2.220 0.00 0.00 +0.131 A ATOM 29 N LIG 1 -5.086 0.848 1.799 0.00 0.00 -0.239 NA ATOM 30 C LIG 1 -4.727 0.771 0.501 0.00 0.00 +0.125 A ATOM 31 C LIG 1 -5.457 -0.020 -0.394 0.00 0.00 +0.090 A BRANCH 25 33 ATOM 32 C LIG 1 -6.995 -1.636 -2.134 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -7.316 -1.578 -0.751 0.00 0.00 -0.494 OA ENDBRANCH 25 33 ENDBRANCH 19 30 ENDBRANCH 18 22 ENDBRANCH 1 18 TORSDOF 4