REMARK Name = BDB005273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.602 -0.132 0.709 0.00 0.00 +0.161 C ATOM 2 N LIG 1 -2.447 1.098 0.486 0.00 0.00 -0.252 N ATOM 3 C LIG 1 -1.644 2.237 0.161 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -1.986 3.381 -0.091 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -0.284 1.767 0.236 0.00 0.00 +0.150 A ATOM 6 N LIG 1 0.955 2.293 0.136 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 1.781 1.276 0.371 0.00 0.00 +0.149 A ATOM 8 N LIG 1 1.060 0.112 0.692 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -0.252 0.448 0.553 0.00 0.00 +0.077 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -3.840 1.123 0.612 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.605 2.143 0.175 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.990 2.151 0.280 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.711 3.300 -0.251 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.710 1.093 0.835 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.936 1.060 0.908 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.869 -0.028 1.357 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.655 -1.356 2.125 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.534 0.012 1.247 0.00 0.00 +0.050 A ENDBRANCH 2 10 BRANCH 1 22 ATOM 19 C LIG 1 -2.483 -3.269 -2.126 0.00 0.00 +0.126 A ATOM 20 C LIG 1 -2.568 -3.532 -0.762 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -2.278 -2.513 0.148 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -1.905 -1.231 -0.300 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.831 -0.997 -1.688 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -2.118 -2.013 -2.601 0.00 0.00 +0.042 A BRANCH 19 26 ATOM 25 C LIG 1 -2.996 -5.142 -3.793 0.00 0.00 +0.135 C ATOM 26 N LIG 1 -2.763 -4.283 -3.031 0.00 0.00 -0.350 NA ENDBRANCH 19 26 ENDBRANCH 1 22 BRANCH 7 27 ATOM 27 C LIG 1 3.233 1.429 0.379 0.00 0.00 +0.097 A ATOM 28 C LIG 1 4.128 0.678 -0.357 0.00 0.00 +0.230 A ATOM 29 N LIG 1 5.467 0.839 -0.309 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 5.936 1.825 0.464 0.00 0.00 +0.218 A ATOM 31 N LIG 1 5.159 2.629 1.197 0.00 0.00 -0.222 NA ATOM 32 C LIG 1 3.825 2.424 1.124 0.00 0.00 +0.131 A BRANCH 30 33 ATOM 33 N LIG 1 7.297 2.070 0.549 0.00 0.00 -0.316 N ATOM 34 H LIG 1 7.428 2.651 1.370 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 8.132 0.893 0.476 0.00 0.00 +0.128 C ENDBRANCH 30 33 BRANCH 28 36 ATOM 36 O LIG 1 3.616 -0.312 -1.177 0.00 0.00 -0.479 OA ATOM 37 C LIG 1 4.583 -0.866 -2.066 0.00 0.00 +0.279 C ENDBRANCH 28 36 ENDBRANCH 7 27 BRANCH 8 38 ATOM 38 C LIG 1 1.622 -1.135 1.204 0.00 0.00 +0.083 C ATOM 39 C LIG 1 1.072 -1.498 2.586 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.477 -2.300 0.228 0.00 0.00 +0.030 C ENDBRANCH 8 38 TORSDOF 7