REMARK Name = BDB029736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.054 1.037 0.215 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.258 -0.104 0.012 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.022 0.306 0.224 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.403 -0.226 0.271 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.132 1.005 0.733 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.276 2.138 0.839 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.532 3.287 1.155 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.037 1.630 0.524 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.301 2.102 0.475 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.524 0.999 1.063 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.222 -0.212 1.209 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -5.568 -0.183 1.523 0.00 0.00 +0.169 A ATOM 13 O LIG 1 -6.355 -1.281 1.695 0.00 0.00 -0.452 OA ATOM 14 C LIG 1 -7.624 -0.661 1.993 0.00 0.00 +0.466 C ATOM 15 O LIG 1 -7.564 0.777 2.002 0.00 0.00 -0.451 OA ATOM 16 C LIG 1 -6.255 0.991 1.700 0.00 0.00 +0.185 A ATOM 17 C LIG 1 -5.610 2.199 1.570 0.00 0.00 +0.088 A ATOM 18 CL LIG 1 -6.448 3.686 1.780 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -4.243 2.201 1.253 0.00 0.00 +0.047 A ENDBRANCH 5 10 BRANCH 4 20 ATOM 20 C LIG 1 -1.905 -0.721 -1.077 0.00 0.00 -0.021 A ATOM 21 C LIG 1 -2.307 -2.061 -1.230 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -2.776 -2.531 -2.459 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.850 -1.668 -3.549 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -3.425 -2.250 -5.062 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -2.461 -0.338 -3.421 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.992 0.134 -2.192 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 30 ATOM 27 C LIG 1 6.201 1.311 -0.100 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.727 0.466 0.824 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 4.385 0.396 0.930 0.00 0.00 +0.231 A ATOM 30 C LIG 1 3.507 1.100 0.124 0.00 0.00 +0.097 A ATOM 31 C LIG 1 4.117 1.954 -0.771 0.00 0.00 +0.133 A ATOM 32 N LIG 1 5.454 2.069 -0.918 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 8.045 2.332 -1.101 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.575 1.353 -0.185 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.841 -0.448 1.886 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.810 -0.984 2.783 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.736 -1.425 -0.384 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.508 -1.699 -1.869 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.194 -2.548 0.500 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6