REMARK Name = BDB005352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.667 0.411 -0.382 0.00 0.00 -0.281 N ATOM 2 C LIG 1 0.690 -0.621 -0.825 0.00 0.00 +0.156 C ATOM 3 C LIG 1 -0.551 0.146 -0.623 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.342 1.408 -0.167 0.00 0.00 +0.149 A ATOM 5 N LIG 1 -1.508 2.073 -0.008 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -2.454 1.189 -0.327 0.00 0.00 +0.149 A ATOM 7 N LIG 1 -1.892 -0.012 -0.770 0.00 0.00 -0.322 N ATOM 8 C LIG 1 1.073 1.639 -0.017 0.00 0.00 +0.268 C ATOM 9 O LIG 1 1.635 2.667 0.320 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 7.170 1.438 -0.519 0.00 0.00 +0.403 C ATOM 11 N LIG 1 5.819 1.228 -0.310 0.00 0.00 -0.267 N ATOM 12 C LIG 1 4.836 2.027 -1.029 0.00 0.00 +0.113 C ATOM 13 C LIG 1 3.725 1.142 -1.583 0.00 0.00 +0.041 C ATOM 14 C LIG 1 3.111 0.218 -0.512 0.00 0.00 +0.080 C ATOM 15 C LIG 1 3.818 0.321 0.847 0.00 0.00 +0.041 C ATOM 16 C LIG 1 5.331 0.271 0.675 0.00 0.00 +0.113 C ATOM 17 O LIG 1 7.628 2.257 -1.307 0.00 0.00 -0.226 OA BRANCH 10 19 ATOM 18 C LIG 1 9.345 0.800 0.070 0.00 0.00 +0.282 C ATOM 19 O LIG 1 7.940 0.616 0.247 0.00 0.00 -0.454 OA ENDBRANCH 10 19 ENDBRANCH 1 14 BRANCH 2 20 ATOM 20 C LIG 1 0.769 -1.895 -0.011 0.00 0.00 -0.021 A ATOM 21 C LIG 1 0.969 -3.125 -0.658 0.00 0.00 +0.007 A ATOM 22 C LIG 1 1.035 -4.314 0.075 0.00 0.00 +0.020 A ATOM 23 C LIG 1 0.902 -4.282 1.461 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 0.980 -5.747 2.360 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 0.705 -3.073 2.122 0.00 0.00 +0.020 A ATOM 26 C LIG 1 0.639 -1.885 1.390 0.00 0.00 +0.007 A ENDBRANCH 2 20 BRANCH 6 27 ATOM 27 C LIG 1 -3.873 1.493 -0.245 0.00 0.00 +0.097 A ATOM 28 C LIG 1 -4.710 1.052 0.763 0.00 0.00 +0.231 A ATOM 29 N LIG 1 -6.028 1.335 0.826 0.00 0.00 -0.159 NA ATOM 30 C LIG 1 -6.504 2.129 -0.145 0.00 0.00 +0.321 A ATOM 31 N LIG 1 -5.785 2.642 -1.152 0.00 0.00 -0.202 NA ATOM 32 C LIG 1 -4.474 2.327 -1.164 0.00 0.00 +0.133 A BRANCH 28 33 ATOM 33 O LIG 1 -4.156 0.253 1.749 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 -5.038 -0.005 2.836 0.00 0.00 +0.279 C ENDBRANCH 28 33 BRANCH 30 35 ATOM 35 O LIG 1 -7.841 2.460 -0.169 0.00 0.00 -0.466 OA ATOM 36 C LIG 1 -8.549 2.002 0.974 0.00 0.00 +0.280 C ENDBRANCH 30 35 ENDBRANCH 6 27 BRANCH 7 37 ATOM 37 C LIG 1 -2.527 -1.193 -1.346 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -3.200 -2.083 -0.305 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -3.458 -0.885 -2.519 0.00 0.00 +0.030 C ENDBRANCH 7 37 TORSDOF 7