REMARK Name = BDB023843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.571 -5.531 2.133 0.00 0.00 +0.010 C ATOM 2 C LIG 1 -3.589 -4.499 1.020 0.00 0.00 +0.013 C ATOM 3 C LIG 1 -4.000 -3.110 1.498 0.00 0.00 +0.130 C ATOM 4 N LIG 1 -3.354 -2.227 0.566 0.00 0.00 -0.296 N ATOM 5 C LIG 1 -2.293 -2.856 -0.086 0.00 0.00 +0.115 A ATOM 6 N LIG 1 -1.492 -2.299 -0.943 0.00 0.00 -0.216 NA ATOM 7 C LIG 1 -1.827 -1.002 -1.178 0.00 0.00 +0.149 A ATOM 8 N LIG 1 -1.179 -0.200 -2.079 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -1.743 1.052 -2.061 0.00 0.00 +0.097 A ATOM 10 C LIG 1 -2.774 1.056 -1.135 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -2.829 -0.254 -0.587 0.00 0.00 +0.091 A ATOM 12 C LIG 1 -3.669 -0.888 0.412 0.00 0.00 +0.264 A ATOM 13 O LIG 1 -4.545 -0.310 1.047 0.00 0.00 -0.267 OA ATOM 14 C LIG 1 -2.211 -4.278 0.383 0.00 0.00 +0.079 C ENDROOT BRANCH 10 15 ATOM 15 C LIG 1 -3.599 2.220 -0.878 0.00 0.00 +0.031 A ATOM 16 C LIG 1 -3.061 3.458 -0.554 0.00 0.00 +0.178 A ATOM 17 O LIG 1 -1.736 3.761 -0.430 0.00 0.00 -0.452 OA ATOM 18 C LIG 1 -1.793 5.158 -0.092 0.00 0.00 +0.467 C ATOM 19 O LIG 1 -3.134 5.671 -0.016 0.00 0.00 -0.449 OA ATOM 20 C LIG 1 -3.861 4.555 -0.308 0.00 0.00 +0.209 A ATOM 21 C LIG 1 -5.239 4.481 -0.371 0.00 0.00 +0.175 A ATOM 22 C LIG 1 -5.817 3.241 -0.676 0.00 0.00 +0.082 A ATOM 23 C LIG 1 -4.998 2.123 -0.943 0.00 0.00 +0.029 A BRANCH 22 24 ATOM 24 C LIG 1 -7.285 3.041 -0.737 0.00 0.00 +0.245 C ATOM 25 O LIG 1 -7.802 2.231 -1.492 0.00 0.00 -0.270 OA ATOM 26 N LIG 1 -8.040 3.800 0.119 0.00 0.00 -0.325 N ATOM 27 H LIG 1 -9.009 3.503 0.185 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -7.623 4.112 0.992 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 21 29 ATOM 29 O LIG 1 -5.964 5.619 -0.155 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 -6.878 5.471 -0.461 0.00 0.00 +0.292 HD ENDBRANCH 21 29 ENDBRANCH 10 15 BRANCH 8 31 ATOM 31 C LIG 1 -0.086 -0.619 -2.938 0.00 0.00 +0.219 C BRANCH 31 32 ATOM 32 C LIG 1 1.266 -0.415 -2.285 0.00 0.00 +0.237 C ATOM 33 N LIG 1 1.468 -1.186 -1.152 0.00 0.00 -0.283 N ATOM 34 H LIG 1 0.659 -1.701 -0.797 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 2.082 0.361 -2.779 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 2.632 -1.241 -0.342 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.579 -1.919 0.877 0.00 0.00 +0.080 A ATOM 38 CL LIG 1 1.143 -2.678 1.452 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 3.725 -1.967 1.650 0.00 0.00 +0.134 A ATOM 40 N LIG 1 4.900 -1.396 1.301 0.00 0.00 -0.239 NA ATOM 41 C LIG 1 4.966 -0.733 0.128 0.00 0.00 +0.123 A ATOM 42 C LIG 1 3.848 -0.659 -0.713 0.00 0.00 +0.068 A BRANCH 41 43 ATOM 43 N LIG 1 6.177 -0.151 -0.276 0.00 0.00 -0.308 N ATOM 44 C LIG 1 7.376 -0.529 0.522 0.00 0.00 +0.097 C ATOM 45 C LIG 1 7.854 -1.926 0.121 0.00 0.00 +0.030 C ATOM 46 C LIG 1 8.513 0.490 0.266 0.00 0.00 +0.182 C ATOM 47 O LIG 1 8.178 1.833 0.651 0.00 0.00 -0.376 OA ATOM 48 C LIG 1 6.779 2.123 0.515 0.00 0.00 +0.179 C ATOM 49 C LIG 1 6.087 1.297 -0.581 0.00 0.00 +0.135 C ENDBRANCH 41 43 ENDBRANCH 33 36 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 7