REMARK Name = BDB020665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.512 1.619 -0.399 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.008 0.379 0.200 0.00 0.00 -0.017 A ATOM 3 C LIG 1 1.035 -0.551 0.766 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.357 0.163 0.191 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -2.180 1.133 -0.453 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -1.684 2.301 -1.032 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -2.729 3.030 -1.557 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -3.908 2.294 -1.325 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -3.550 1.140 -0.662 0.00 0.00 +0.100 A ATOM 10 C LIG 1 -0.286 2.532 -0.980 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -5.361 2.680 -1.736 0.00 0.00 +0.040 A ATOM 12 S LIG 1 -5.789 4.115 -2.564 0.00 0.00 -0.075 S ATOM 13 C LIG 1 -7.432 3.622 -2.532 0.00 0.00 +0.156 A ATOM 14 N LIG 1 -7.682 2.469 -1.951 0.00 0.00 -0.255 NA ATOM 15 C LIG 1 -6.492 1.929 -1.494 0.00 0.00 +0.127 A ENDBRANCH 8 11 BRANCH 1 18 ATOM 16 N LIG 1 2.577 1.680 -1.590 0.00 0.00 -0.307 N ATOM 17 H LIG 1 2.057 1.199 -2.315 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 1.963 1.953 -0.394 0.00 0.00 +0.245 C ATOM 19 O LIG 1 2.522 2.393 0.602 0.00 0.00 -0.270 OA BRANCH 16 20 ATOM 20 C LIG 1 4.013 1.734 -1.746 0.00 0.00 +0.145 C BRANCH 20 27 ATOM 21 C LIG 1 6.110 -3.665 -1.206 0.00 0.00 +0.063 C ATOM 22 C LIG 1 5.606 -2.257 -1.251 0.00 0.00 +0.016 A ATOM 23 N LIG 1 4.907 -1.876 -2.368 0.00 0.00 -0.326 N ATOM 24 H LIG 1 4.745 -2.538 -3.117 0.00 0.00 +0.169 HD ATOM 25 C LIG 1 4.368 -0.629 -2.559 0.00 0.00 +0.254 A ATOM 26 O LIG 1 3.725 -0.360 -3.570 0.00 0.00 -0.268 OA ATOM 27 C LIG 1 4.590 0.377 -1.467 0.00 0.00 +0.037 A ATOM 28 C LIG 1 5.283 -0.005 -0.371 0.00 0.00 -0.039 A ATOM 29 C LIG 1 5.585 0.862 0.820 0.00 0.00 +0.044 C ATOM 30 C LIG 1 5.797 -1.365 -0.268 0.00 0.00 +0.024 A ENDBRANCH 20 27 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 4 31 ATOM 31 C LIG 1 -2.055 -1.044 0.846 0.00 0.00 +0.101 C ATOM 32 C LIG 1 -1.993 -2.215 -0.153 0.00 0.00 +0.031 C BRANCH 31 33 ATOM 33 N LIG 1 -1.530 -1.377 2.196 0.00 0.00 -0.290 NA ATOM 34 C LIG 1 -1.754 -0.281 3.177 0.00 0.00 +0.113 C ATOM 35 C LIG 1 -3.209 -0.162 3.665 0.00 0.00 +0.175 C ATOM 36 O LIG 1 -3.688 -1.400 4.205 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 -3.551 -2.464 3.256 0.00 0.00 +0.175 C ATOM 38 C LIG 1 -2.093 -2.610 2.791 0.00 0.00 +0.113 C ENDBRANCH 31 33 ENDBRANCH 4 31 TORSDOF 6