REMARK Name = BDB014307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.210 0.478 -1.943 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.561 -0.515 -1.188 0.00 0.00 +0.015 A ATOM 3 C LIG 1 0.253 -0.959 -1.476 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.371 -2.013 -0.585 0.00 0.00 +0.120 C ATOM 5 N LIG 1 -0.619 -3.280 -1.293 0.00 0.00 -0.291 NA ATOM 6 C LIG 1 -1.919 -3.236 -1.990 0.00 0.00 +0.087 C ATOM 7 C LIG 1 -1.941 -2.329 -3.221 0.00 0.00 +0.042 C ATOM 8 C LIG 1 -1.837 -0.819 -2.957 0.00 0.00 +0.105 C ATOM 9 C LIG 1 -0.431 -0.396 -2.569 0.00 0.00 -0.023 A ATOM 10 C LIG 1 0.201 0.610 -3.319 0.00 0.00 +0.006 A ATOM 11 C LIG 1 1.496 1.038 -3.011 0.00 0.00 +0.010 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 5.109 1.320 0.084 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.877 0.930 -0.284 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 3.581 0.909 -1.604 0.00 0.00 +0.076 A ATOM 15 C LIG 1 4.510 1.262 -2.562 0.00 0.00 +0.048 A ATOM 16 C LIG 1 5.742 1.642 -2.094 0.00 0.00 +0.116 A ATOM 17 N LIG 1 6.058 1.683 -0.790 0.00 0.00 -0.223 NA BRANCH 12 18 ATOM 18 N LIG 1 5.346 1.325 1.459 0.00 0.00 -0.281 N ATOM 19 H LIG 1 4.500 1.017 1.918 0.00 0.00 +0.155 HD BRANCH 18 24 ATOM 20 C LIG 1 8.391 2.120 5.149 0.00 0.00 +0.172 C ATOM 21 N LIG 1 7.807 2.006 3.835 0.00 0.00 -0.273 N ATOM 22 N LIG 1 8.547 2.319 2.756 0.00 0.00 -0.178 NA ATOM 23 C LIG 1 7.712 2.099 1.732 0.00 0.00 +0.157 A ATOM 24 C LIG 1 6.446 1.651 2.162 0.00 0.00 +0.071 A ATOM 25 C LIG 1 6.539 1.601 3.532 0.00 0.00 +0.131 A ENDBRANCH 18 24 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 8 26 ATOM 26 N LIG 1 -2.790 -0.301 -1.988 0.00 0.00 -0.303 N ATOM 27 H LIG 1 -2.429 0.331 -1.289 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -4.149 -0.273 -2.243 0.00 0.00 +0.266 C ATOM 29 O LIG 1 -4.636 -0.795 -3.240 0.00 0.00 -0.268 OA BRANCH 28 30 ATOM 30 C LIG 1 -4.954 0.429 -1.245 0.00 0.00 +0.167 A ATOM 31 N LIG 1 -6.304 0.627 -1.401 0.00 0.00 -0.125 NA ATOM 32 N LIG 1 -6.759 1.284 -0.345 0.00 0.00 -0.064 NA ATOM 33 N LIG 1 -5.723 1.503 0.487 0.00 0.00 -0.246 N ATOM 34 C LIG 1 -4.571 0.983 -0.036 0.00 0.00 +0.144 A BRANCH 33 35 ATOM 35 C LIG 1 -5.944 2.214 1.754 0.00 0.00 +0.057 C ATOM 36 C LIG 1 -4.640 2.385 2.563 0.00 0.00 +0.036 C ATOM 37 C LIG 1 -6.941 1.421 2.621 0.00 0.00 +0.036 C ATOM 38 C LIG 1 -6.513 3.617 1.468 0.00 0.00 +0.036 C ENDBRANCH 33 35 ENDBRANCH 28 30 ENDBRANCH 8 26 BRANCH 5 39 ATOM 39 C LIG 1 -0.654 -4.383 -0.302 0.00 0.00 +0.108 C ATOM 40 C LIG 1 -0.549 -5.760 -0.989 0.00 0.00 +0.181 C ATOM 41 O LIG 1 0.549 -6.138 -0.112 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 0.766 -4.732 0.191 0.00 0.00 +0.181 C ENDBRANCH 5 39 TORSDOF 7