REMARK Name = BDB007177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.184 -0.520 -0.360 0.00 0.00 +0.162 A ATOM 2 C LIG 1 3.533 0.506 -1.056 0.00 0.00 +0.162 A ATOM 3 C LIG 1 2.136 0.614 -1.014 0.00 0.00 +0.055 A ATOM 4 C LIG 1 1.352 -0.254 -0.236 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -0.183 -0.189 -0.193 0.00 0.00 +0.142 C ATOM 6 N LIG 1 -0.728 -0.727 1.085 0.00 0.00 -0.256 N ATOM 7 C LIG 1 -0.107 -1.784 1.758 0.00 0.00 +0.225 C ATOM 8 C LIG 1 1.193 -2.302 1.186 0.00 0.00 +0.132 C ATOM 9 O LIG 1 -0.577 -2.352 2.748 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 2.006 -1.280 0.451 0.00 0.00 -0.030 A ATOM 11 C LIG 1 3.406 -1.415 0.379 0.00 0.00 +0.053 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.092 -0.440 1.459 0.00 0.00 +0.079 A ATOM 13 C LIG 1 -3.177 -0.519 0.558 0.00 0.00 +0.143 A ATOM 14 C LIG 1 -4.460 -0.169 1.004 0.00 0.00 +0.051 A ATOM 15 C LIG 1 -4.688 0.228 2.330 0.00 0.00 -0.047 A ATOM 16 C LIG 1 -6.066 0.620 2.776 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -3.614 0.288 3.218 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -2.333 -0.053 2.788 0.00 0.00 +0.027 A BRANCH 13 19 ATOM 19 O LIG 1 -2.902 -0.999 -0.697 0.00 0.00 -0.482 OA BRANCH 19 20 ATOM 20 C LIG 1 -3.959 -1.121 -1.658 0.00 0.00 +0.309 C BRANCH 20 21 ATOM 21 C LIG 1 -4.731 -2.385 -1.540 0.00 0.00 +0.211 A ATOM 22 N LIG 1 -6.023 -2.452 -1.172 0.00 0.00 -0.135 NA ATOM 23 N LIG 1 -6.204 -3.783 -1.227 0.00 0.00 -0.176 N ATOM 24 H LIG 1 -7.086 -4.223 -0.979 0.00 0.00 +0.214 HD ATOM 25 N LIG 1 -5.152 -4.501 -1.640 0.00 0.00 -0.049 NA ATOM 26 N LIG 1 -4.192 -3.609 -1.841 0.00 0.00 -0.110 NA ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 6 12 BRANCH 5 27 ATOM 27 C LIG 1 -0.685 1.237 -0.490 0.00 0.00 -0.022 A ATOM 28 C LIG 1 -0.550 2.268 0.458 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -0.998 3.560 0.173 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -1.574 3.835 -1.064 0.00 0.00 +0.041 A ATOM 31 CL LIG 1 -2.128 5.426 -1.415 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 -1.700 2.833 -2.023 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -1.254 1.540 -1.740 0.00 0.00 +0.007 A ENDBRANCH 5 27 BRANCH 1 34 ATOM 34 O LIG 1 5.539 -0.628 -0.512 0.00 0.00 -0.489 OA BRANCH 34 36 ATOM 35 C LIG 1 6.556 -2.790 -0.141 0.00 0.00 +0.048 C ATOM 36 C LIG 1 6.285 -1.406 0.422 0.00 0.00 +0.226 C ENDBRANCH 34 36 ENDBRANCH 1 34 BRANCH 2 37 ATOM 37 O LIG 1 4.139 1.434 -1.867 0.00 0.00 -0.489 OA BRANCH 37 38 ATOM 38 C LIG 1 5.316 2.034 -1.322 0.00 0.00 +0.226 C ATOM 39 C LIG 1 5.423 3.440 -1.885 0.00 0.00 +0.048 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 9