REMARK Name = BDB038568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.512 -0.216 -0.818 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.773 0.709 -1.760 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.049 1.030 -2.075 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.117 0.440 -1.407 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.881 -0.515 -0.415 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.549 -0.859 -0.152 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.421 -0.879 0.059 0.00 0.00 -0.032 A ATOM 8 C LIG 1 3.457 -0.222 -0.718 0.00 0.00 +0.018 A ATOM 9 C LIG 1 2.123 -0.484 -0.454 0.00 0.00 +0.043 A ATOM 10 C LIG 1 0.937 0.070 -1.120 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.170 -0.506 -0.500 0.00 0.00 -0.248 N ATOM 12 C LIG 1 0.217 -1.412 0.570 0.00 0.00 +0.152 C ATOM 13 O LIG 1 1.039 0.871 -2.031 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.706 -1.359 0.543 0.00 0.00 -0.004 A ATOM 15 C LIG 1 2.644 -2.009 1.319 0.00 0.00 +0.024 A ATOM 16 BR LIG 1 2.132 -3.203 2.687 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 4.003 -1.768 1.078 0.00 0.00 +0.020 A BRANCH 7 18 ATOM 18 C LIG 1 5.894 -0.630 -0.170 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 N LIG 1 6.459 0.127 0.942 0.00 0.00 -0.310 NA ATOM 20 H LIG 1 5.964 1.013 1.039 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 7.896 0.369 0.787 0.00 0.00 +0.109 C BRANCH 21 22 ATOM 22 C LIG 1 8.265 1.439 -0.251 0.00 0.00 +0.174 C BRANCH 22 24 ATOM 23 C LIG 1 10.086 2.640 -1.147 0.00 0.00 +0.194 C ATOM 24 O LIG 1 9.681 1.628 -0.235 0.00 0.00 -0.382 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 11 BRANCH 5 25 ATOM 25 C LIG 1 -4.997 -1.125 0.340 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -5.051 -1.138 1.757 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -6.117 -1.774 2.419 0.00 0.00 +0.031 A ATOM 28 C LIG 1 -7.149 -2.376 1.696 0.00 0.00 +0.052 A ATOM 29 C LIG 1 -7.115 -2.354 0.302 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -6.051 -1.740 -0.366 0.00 0.00 +0.010 A BRANCH 26 31 ATOM 31 C LIG 1 -4.006 -0.537 2.584 0.00 0.00 +0.164 A ATOM 32 N LIG 1 -3.755 0.805 2.737 0.00 0.00 -0.317 N ATOM 33 C LIG 1 -4.480 1.915 2.182 0.00 0.00 +0.152 C ATOM 34 C LIG 1 -2.659 0.899 3.539 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -2.259 -0.303 3.878 0.00 0.00 -0.138 NA ATOM 36 N LIG 1 -3.115 -1.205 3.293 0.00 0.00 -0.129 NA ENDBRANCH 26 31 BRANCH 28 37 ATOM 37 C LIG 1 -8.236 -3.011 2.381 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -9.123 -3.517 2.931 0.00 0.00 -0.191 NA ENDBRANCH 28 37 ENDBRANCH 5 25 BRANCH 3 39 ATOM 39 C LIG 1 -3.288 2.067 -3.147 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -3.886 1.656 -4.474 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.445 2.062 -4.402 0.00 0.00 +0.010 C ENDBRANCH 3 39 TORSDOF 10