REMARK Name = BDB045497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.298 1.405 3.472 0.00 0.00 +0.100 A ATOM 2 C LIG 1 -1.367 0.459 3.377 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.194 0.735 4.460 0.00 0.00 +0.066 A ATOM 4 C LIG 1 -3.377 0.036 4.724 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -3.738 -0.968 3.818 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -2.941 -1.249 2.705 0.00 0.00 +0.037 A ATOM 7 N LIG 1 -1.584 1.766 5.118 0.00 0.00 -0.276 N ATOM 8 H LIG 1 -1.893 2.224 5.968 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 -1.734 -0.571 2.490 0.00 0.00 +0.025 A ATOM 10 N LIG 1 -0.464 2.213 4.532 0.00 0.00 -0.173 NA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 2.923 1.923 0.704 0.00 0.00 +0.121 A ATOM 12 C LIG 1 2.593 0.649 1.165 0.00 0.00 +0.046 A ATOM 13 C LIG 1 1.550 0.478 2.084 0.00 0.00 +0.013 A ATOM 14 C LIG 1 0.827 1.579 2.556 0.00 0.00 +0.003 A ATOM 15 C LIG 1 1.184 2.859 2.119 0.00 0.00 +0.013 A ATOM 16 C LIG 1 2.221 3.025 1.198 0.00 0.00 +0.046 A BRANCH 11 17 ATOM 17 O LIG 1 3.896 2.233 -0.203 0.00 0.00 -0.489 OA BRANCH 17 22 ATOM 18 C LIG 1 7.489 -1.046 -2.949 0.00 0.00 +0.104 C ATOM 19 N LIG 1 6.408 -0.324 -2.280 0.00 0.00 -0.305 NA ATOM 20 C LIG 1 6.588 -0.352 -0.820 0.00 0.00 +0.087 C ATOM 21 C LIG 1 5.813 0.746 -0.087 0.00 0.00 +0.060 C ATOM 22 C LIG 1 4.580 1.172 -0.880 0.00 0.00 +0.176 C ATOM 23 C LIG 1 5.010 1.706 -2.256 0.00 0.00 +0.060 C ATOM 24 C LIG 1 6.285 1.044 -2.784 0.00 0.00 +0.087 C ENDBRANCH 17 22 ENDBRANCH 11 17 ENDBRANCH 1 14 BRANCH 6 25 ATOM 25 C LIG 1 -3.375 -2.312 1.777 0.00 0.00 +0.245 C ATOM 26 N LIG 1 -3.546 -2.045 0.444 0.00 0.00 -0.304 N ATOM 27 H LIG 1 -3.786 -2.870 -0.087 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -3.614 -3.433 2.218 0.00 0.00 -0.270 OA BRANCH 26 29 ATOM 29 C LIG 1 -3.441 -0.777 -0.273 0.00 0.00 +0.107 C BRANCH 29 30 ATOM 30 C LIG 1 -4.618 -0.530 -1.238 0.00 0.00 +0.014 C ATOM 31 C LIG 1 -4.827 -1.558 -2.352 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -6.251 -1.301 -2.845 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -6.972 -0.570 -1.714 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.985 -0.518 -0.553 0.00 0.00 +0.006 C ENDBRANCH 29 30 BRANCH 29 35 ATOM 35 C LIG 1 -2.102 -0.722 -0.975 0.00 0.00 -0.020 A ATOM 36 C LIG 1 -1.317 0.419 -1.052 0.00 0.00 +0.050 A ATOM 37 S LIG 1 0.153 0.171 -1.886 0.00 0.00 -0.105 S ATOM 38 C LIG 1 -0.229 -1.466 -2.180 0.00 0.00 +0.045 A ATOM 39 C LIG 1 -1.451 -1.814 -1.648 0.00 0.00 +0.013 A ENDBRANCH 29 35 ENDBRANCH 26 29 ENDBRANCH 6 25 TORSDOF 7