REMARK Name = BDB063504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.828 -1.501 -1.946 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -0.654 -1.375 -2.581 0.00 0.00 -0.206 NA ATOM 3 C LIG 1 -0.098 -0.156 -2.582 0.00 0.00 +0.196 A ATOM 4 N LIG 1 -0.616 0.937 -2.006 0.00 0.00 -0.207 NA ATOM 5 C LIG 1 -1.777 0.800 -1.351 0.00 0.00 +0.128 A ATOM 6 C LIG 1 -2.425 -0.424 -1.321 0.00 0.00 +0.087 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -2.362 1.923 -0.729 0.00 0.00 -0.312 N ATOM 8 C LIG 1 -1.634 3.184 -0.993 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -2.376 4.385 -0.367 0.00 0.00 +0.121 C ATOM 10 N LIG 1 -2.572 4.208 1.093 0.00 0.00 -0.243 NA ATOM 11 C LIG 1 -3.344 2.961 1.312 0.00 0.00 +0.121 C ATOM 12 C LIG 1 -2.634 1.725 0.713 0.00 0.00 +0.123 C BRANCH 10 13 ATOM 13 N LIG 1 -3.332 5.334 1.612 0.00 0.00 -0.268 NA ATOM 14 H LIG 1 -2.808 6.204 1.480 0.00 0.00 +0.137 HD ATOM 15 H LIG 1 -3.434 5.253 2.627 0.00 0.00 +0.137 HD ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 1 16 ATOM 16 N LIG 1 -2.373 -2.786 -1.978 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -1.747 -3.372 -2.518 0.00 0.00 +0.155 HD BRANCH 16 23 ATOM 18 C LIG 1 -5.847 -6.087 -0.781 0.00 0.00 +0.065 C ATOM 19 C LIG 1 -4.991 -4.895 -0.953 0.00 0.00 +0.035 A ATOM 20 N LIG 1 -5.287 -3.690 -0.383 0.00 0.00 -0.280 N ATOM 21 H LIG 1 -6.082 -3.451 0.201 0.00 0.00 +0.189 HD ATOM 22 N LIG 1 -4.388 -2.732 -0.651 0.00 0.00 -0.158 NA ATOM 23 C LIG 1 -3.482 -3.324 -1.432 0.00 0.00 +0.146 A ATOM 24 C LIG 1 -3.818 -4.686 -1.643 0.00 0.00 +0.068 A ENDBRANCH 16 23 ENDBRANCH 1 16 BRANCH 3 25 ATOM 25 S LIG 1 1.454 0.024 -3.428 0.00 0.00 -0.050 S BRANCH 25 26 ATOM 26 C LIG 1 2.561 0.065 -2.034 0.00 0.00 +0.016 A ATOM 27 C LIG 1 2.649 1.194 -1.215 0.00 0.00 +0.017 A ATOM 28 C LIG 1 3.531 1.220 -0.128 0.00 0.00 +0.024 A ATOM 29 C LIG 1 4.344 0.121 0.151 0.00 0.00 +0.033 A ATOM 30 C LIG 1 4.261 -1.006 -0.677 0.00 0.00 +0.024 A ATOM 31 C LIG 1 3.378 -1.034 -1.762 0.00 0.00 +0.017 A BRANCH 29 32 ATOM 32 N LIG 1 5.258 0.065 1.222 0.00 0.00 -0.285 N ATOM 33 H LIG 1 5.784 -0.792 1.306 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 5.516 1.040 2.163 0.00 0.00 +0.220 C ATOM 35 O LIG 1 4.993 2.143 2.240 0.00 0.00 -0.275 OA BRANCH 34 36 ATOM 36 C LIG 1 6.549 0.693 3.191 0.00 0.00 +0.075 C ATOM 37 C LIG 1 6.708 -0.701 3.754 0.00 0.00 +0.013 C ATOM 38 C LIG 1 7.779 -0.125 2.870 0.00 0.00 +0.013 C ENDBRANCH 34 36 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 8