REMARK Name = BDB012585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.357 1.130 0.206 0.00 0.00 +0.420 C ATOM 2 N LIG 1 -1.715 -0.099 -0.057 0.00 0.00 -0.247 N ATOM 3 C LIG 1 -0.358 -0.282 -0.052 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.816 0.603 0.122 0.00 0.00 +0.160 C ATOM 5 N LIG 1 1.907 -0.438 0.132 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.396 -1.737 -0.166 0.00 0.00 +0.254 C ATOM 7 O LIG 1 1.983 -2.798 -0.303 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.032 -1.583 -0.257 0.00 0.00 +0.064 A ATOM 9 C LIG 1 -1.212 -2.301 -0.472 0.00 0.00 -0.012 A ATOM 10 C LIG 1 -1.327 -3.763 -0.728 0.00 0.00 +0.047 C ATOM 11 C LIG 1 -2.260 -1.371 -0.354 0.00 0.00 +0.069 A ATOM 12 O LIG 1 -1.742 2.061 0.705 0.00 0.00 -0.223 OA ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 3.245 -0.151 0.412 0.00 0.00 +0.055 A ATOM 14 C LIG 1 4.237 -1.060 0.305 0.00 0.00 +0.118 A ATOM 15 N LIG 1 5.551 -0.706 0.590 0.00 0.00 -0.285 N ATOM 16 C LIG 1 5.934 0.558 0.993 0.00 0.00 +0.164 A ATOM 17 N LIG 1 7.236 0.585 1.180 0.00 0.00 -0.129 NA ATOM 18 N LIG 1 7.728 -0.668 0.901 0.00 0.00 -0.134 NA ATOM 19 C LIG 1 4.921 1.556 1.137 0.00 0.00 -0.004 A ATOM 20 C LIG 1 5.237 2.960 1.587 0.00 0.00 +0.047 C ATOM 21 C LIG 1 6.718 -1.438 0.549 0.00 0.00 +0.135 A ATOM 22 C LIG 1 6.792 -2.865 0.166 0.00 0.00 +0.088 C ATOM 23 C LIG 1 3.643 1.196 0.860 0.00 0.00 +0.032 A ENDBRANCH 5 13 BRANCH 4 24 ATOM 24 C LIG 1 0.969 1.595 -1.028 0.00 0.00 -0.021 A ATOM 25 C LIG 1 0.788 2.969 -0.794 0.00 0.00 +0.007 A ATOM 26 C LIG 1 0.917 3.897 -1.831 0.00 0.00 +0.020 A ATOM 27 C LIG 1 1.227 3.461 -3.115 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 1.383 4.603 -4.392 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 1.407 2.105 -3.373 0.00 0.00 +0.020 A ATOM 30 C LIG 1 1.277 1.177 -2.336 0.00 0.00 +0.007 A ENDBRANCH 4 24 BRANCH 11 31 ATOM 31 C LIG 1 -3.698 -1.665 -0.399 0.00 0.00 +0.061 A ATOM 32 C LIG 1 -4.505 -1.673 0.746 0.00 0.00 +0.224 A ATOM 33 N LIG 1 -5.831 -1.949 0.732 0.00 0.00 -0.221 NA ATOM 34 C LIG 1 -6.377 -2.244 -0.467 0.00 0.00 +0.114 A ATOM 35 C LIG 1 -5.665 -2.275 -1.655 0.00 0.00 +0.021 A ATOM 36 C LIG 1 -4.304 -1.983 -1.617 0.00 0.00 +0.017 A BRANCH 32 37 ATOM 37 O LIG 1 -3.901 -1.354 1.951 0.00 0.00 -0.479 OA ATOM 38 C LIG 1 -4.770 -1.494 3.070 0.00 0.00 +0.279 C ENDBRANCH 32 37 ENDBRANCH 11 31 BRANCH 1 39 ATOM 39 O LIG 1 -3.651 1.107 -0.188 0.00 0.00 -0.448 OA BRANCH 39 41 ATOM 40 C LIG 1 -5.008 2.285 1.429 0.00 0.00 +0.048 C ATOM 41 C LIG 1 -4.394 2.311 0.043 0.00 0.00 +0.230 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 6