REMARK Name = BDB005661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.151 0.570 0.211 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.767 1.516 0.633 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -0.289 1.895 1.888 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.991 2.807 2.675 0.00 0.00 +0.063 A ATOM 5 C LIG 1 -2.166 3.291 2.130 0.00 0.00 +0.130 A ATOM 6 N LIG 1 -2.631 2.946 0.905 0.00 0.00 -0.240 NA ATOM 7 N LIG 1 0.895 1.276 2.181 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.944 2.074 0.120 0.00 0.00 +0.099 A ATOM 9 C LIG 1 1.159 0.510 1.153 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.003 4.250 2.877 0.00 0.00 +0.268 A ATOM 11 O LIG 1 -2.545 4.617 4.101 0.00 0.00 -0.386 OA ATOM 12 C LIG 1 -3.487 5.486 4.557 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -3.465 6.059 5.631 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -4.435 5.573 3.578 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -5.270 6.142 3.614 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -4.127 4.789 2.513 0.00 0.00 -0.128 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.510 1.835 -1.196 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.887 2.285 -2.368 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -2.474 2.034 -3.605 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -1.708 2.553 -5.050 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -3.677 1.350 -3.643 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.325 0.914 -2.537 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.737 1.187 -1.345 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 2.255 -0.273 0.969 0.00 0.00 -0.289 N ATOM 25 C LIG 1 3.504 0.489 0.658 0.00 0.00 +0.132 C ATOM 26 C LIG 1 4.252 0.933 1.946 0.00 0.00 +0.187 C ATOM 27 O LIG 1 4.457 -0.131 2.891 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 3.198 -0.710 3.257 0.00 0.00 +0.179 C ATOM 29 C LIG 1 2.475 -1.285 2.032 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 4.335 -0.300 -0.353 0.00 0.00 -0.025 A ATOM 31 C LIG 1 5.402 -1.134 0.017 0.00 0.00 +0.005 A ATOM 32 C LIG 1 6.125 -1.842 -0.947 0.00 0.00 +0.000 A ATOM 33 C LIG 1 5.792 -1.733 -2.294 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.734 -0.916 -2.682 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.011 -0.208 -1.719 0.00 0.00 +0.005 A ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 36 ATOM 36 C LIG 1 0.089 -0.255 -0.984 0.00 0.00 +0.128 C BRANCH 36 41 ATOM 37 C LIG 1 -3.795 -3.302 -1.299 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -2.384 -3.884 -1.173 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -1.739 -3.520 0.176 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -0.634 -2.462 0.086 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -0.967 -1.374 -0.939 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -1.145 -1.977 -2.346 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.498 -3.465 -2.348 0.00 0.00 +0.003 C ENDBRANCH 36 41 ENDBRANCH 1 36 TORSDOF 6