REMARK Name = BDB029129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.199 0.143 -1.963 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.748 1.154 -1.223 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.691 0.610 -0.381 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.415 1.500 0.502 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.984 2.830 0.408 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.000 3.226 -0.488 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.644 3.815 1.239 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.321 1.128 1.239 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.708 -0.791 -0.603 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.357 2.447 -1.305 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.783 -1.050 -1.602 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.469 -1.831 0.061 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.347 -2.008 1.446 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.087 -2.997 2.124 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.961 -3.811 1.388 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.074 -3.634 -0.000 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -7.147 -4.633 -0.918 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.331 -2.656 -0.664 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -4.871 -3.103 3.600 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -3.983 -2.477 4.168 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.697 -3.924 4.310 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.521 -4.050 5.297 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.369 -4.524 3.840 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.710 -4.786 2.007 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.242 -5.223 1.312 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.143 0.312 -2.954 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.434 0.660 -1.095 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.387 1.045 -0.623 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.273 0.223 -2.397 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.187 -0.168 -3.127 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.951 0.168 0.120 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.830 0.592 1.398 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.624 1.041 1.826 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.495 1.089 1.032 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.012 1.673 1.689 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.599 0.636 -0.287 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.840 0.164 -0.729 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 C LIG 1 7.294 2.697 -0.168 0.00 0.00 +0.105 C ATOM 39 N LIG 1 7.302 1.581 -1.101 0.00 0.00 -0.299 NA ATOM 40 C LIG 1 7.471 0.250 -0.446 0.00 0.00 +0.075 C ATOM 41 C LIG 1 6.351 -0.127 0.581 0.00 0.00 +0.125 C ATOM 42 N LIG 1 5.176 -0.314 -0.303 0.00 0.00 -0.309 N ATOM 43 C LIG 1 5.668 -0.053 -1.683 0.00 0.00 +0.090 C ATOM 44 C LIG 1 7.075 -0.650 -1.615 0.00 0.00 +0.044 C ATOM 45 C LIG 1 6.011 1.451 -1.835 0.00 0.00 +0.107 C ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7