REMARK Name = BDB019452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.490 -2.476 -0.560 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.123 -2.573 -0.415 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.247 -1.804 0.468 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.986 -2.694 0.596 0.00 0.00 +0.065 C ATOM 5 C LIG 1 1.106 -3.318 -0.796 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.351 -3.489 -1.239 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -3.071 -3.092 -1.458 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.175 -0.460 -0.168 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.642 0.464 0.739 0.00 0.00 -0.310 N ATOM 10 H LIG 1 0.506 0.303 1.730 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.162 -0.261 -1.381 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.150 1.753 0.334 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 2.656 1.748 0.333 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.359 1.239 -0.766 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.757 1.207 -0.764 0.00 0.00 +0.012 A ATOM 16 C LIG 1 5.488 1.678 0.336 0.00 0.00 +0.020 A ATOM 17 C LIG 1 4.776 2.179 1.436 0.00 0.00 +0.012 A ATOM 18 C LIG 1 3.377 2.211 1.438 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 6.947 1.639 0.327 0.00 0.00 +0.167 A ATOM 20 O LIG 1 7.580 2.138 1.431 0.00 0.00 -0.355 OA ATOM 21 N LIG 1 8.953 2.034 1.275 0.00 0.00 -0.086 NA ATOM 22 C LIG 1 9.127 1.473 0.078 0.00 0.00 +0.157 A ATOM 23 C LIG 1 7.905 1.204 -0.562 0.00 0.00 +0.072 A ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 24 ATOM 24 O LIG 1 1.804 -4.551 -0.709 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 1.826 -4.938 -1.601 0.00 0.00 +0.210 HD ENDBRANCH 5 24 BRANCH 1 26 ATOM 26 C LIG 1 -3.266 -1.547 0.408 0.00 0.00 +0.165 C BRANCH 26 27 ATOM 27 N LIG 1 -3.051 -0.155 0.008 0.00 0.00 -0.281 N ATOM 28 C LIG 1 -2.622 0.843 0.863 0.00 0.00 +0.248 C ATOM 29 O LIG 1 -2.269 0.736 2.023 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 -2.632 2.091 0.093 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -3.041 1.796 -1.208 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -3.123 2.800 -2.155 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -2.791 4.103 -1.766 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.385 4.386 -0.448 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -2.302 3.368 0.503 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -3.330 0.336 -1.338 0.00 0.00 +0.144 C ENDBRANCH 26 27 BRANCH 26 38 ATOM 37 C LIG 1 -4.980 -3.303 1.087 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -4.777 -1.906 0.483 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -5.570 -0.894 1.322 0.00 0.00 +0.009 C ENDBRANCH 26 38 ENDBRANCH 1 26 TORSDOF 8