REMARK Name = BDB007169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.291 0.734 0.851 0.00 0.00 +0.163 A ATOM 2 C LIG 1 3.354 0.825 2.252 0.00 0.00 +0.162 A ATOM 3 C LIG 1 2.254 0.399 3.005 0.00 0.00 +0.053 A ATOM 4 C LIG 1 1.098 -0.072 2.365 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.089 -0.586 3.143 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -1.425 -0.286 2.471 0.00 0.00 +0.225 C ATOM 7 N LIG 1 -1.394 -0.155 1.071 0.00 0.00 -0.260 N ATOM 8 C LIG 1 -0.226 -0.682 0.322 0.00 0.00 +0.144 C ATOM 9 O LIG 1 -2.420 -0.128 3.182 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 1.039 -0.130 0.962 0.00 0.00 -0.015 A ATOM 11 C LIG 1 2.139 0.283 0.206 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -0.270 -2.228 0.169 0.00 0.00 -0.001 A ATOM 13 C LIG 1 -1.236 -2.893 -0.641 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -1.202 -4.295 -0.745 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -0.234 -5.046 -0.085 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -0.221 -6.761 -0.232 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 0.726 -4.419 0.689 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.710 -3.029 0.808 0.00 0.00 +0.009 A BRANCH 13 19 ATOM 19 N LIG 1 -2.222 -2.146 -1.333 0.00 0.00 -0.285 N ATOM 20 H LIG 1 -2.266 -1.157 -1.145 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 -3.164 -2.598 -2.245 0.00 0.00 +0.214 C ATOM 22 O LIG 1 -3.288 -3.736 -2.681 0.00 0.00 -0.276 OA ATOM 23 C LIG 1 -4.089 -1.494 -2.696 0.00 0.00 +0.109 C ENDBRANCH 13 19 ENDBRANCH 8 12 BRANCH 7 24 ATOM 24 C LIG 1 -2.390 0.627 0.396 0.00 0.00 +0.037 A ATOM 25 C LIG 1 -2.063 1.444 -0.689 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -3.049 2.170 -1.381 0.00 0.00 +0.025 A ATOM 27 C LIG 1 -4.404 2.128 -1.020 0.00 0.00 +0.029 A ATOM 28 C LIG 1 -4.711 1.307 0.074 0.00 0.00 +0.025 A ATOM 29 C LIG 1 -3.732 0.580 0.772 0.00 0.00 +0.025 A BRANCH 27 30 ATOM 30 N LIG 1 -5.394 2.817 -1.728 0.00 0.00 -0.336 N ATOM 31 C LIG 1 -5.004 3.755 -2.782 0.00 0.00 +0.129 C ATOM 32 C LIG 1 -6.631 3.154 -1.022 0.00 0.00 +0.129 C ENDBRANCH 27 30 ENDBRANCH 7 24 BRANCH 2 33 ATOM 33 O LIG 1 4.515 1.324 2.780 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 4.530 1.612 4.171 0.00 0.00 +0.277 C ENDBRANCH 2 33 BRANCH 1 35 ATOM 35 O LIG 1 4.317 1.153 0.041 0.00 0.00 -0.485 OA BRANCH 35 36 ATOM 36 C LIG 1 5.448 0.265 0.080 0.00 0.00 +0.170 C ATOM 37 C LIG 1 6.708 1.125 0.136 0.00 0.00 +0.052 C BRANCH 36 39 ATOM 38 C LIG 1 5.407 0.082 -2.490 0.00 0.00 +0.007 C ATOM 39 C LIG 1 5.423 -0.654 -1.155 0.00 0.00 +0.041 C ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 8